Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=H:\Boat Cope TS IRC PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=3900000,71=2,75=-5,140=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=1,13=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=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=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; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00082 1.31767 -0.40187 H 0.00091 1.66376 -1.43274 C 1.22454 0.89403 0.17181 H 2.13883 1.16893 -0.35992 H 1.34555 1.04822 1.24993 C -1.22324 0.89541 0.17208 H -1.3438 1.04902 1.25022 H -2.13734 1.17189 -0.35916 C -0.00086 -1.31768 -0.40186 H -0.00087 -1.66368 -1.43274 C 1.22333 -0.89549 0.17205 H 2.13737 -1.17176 -0.35941 H 1.34382 -1.04951 1.25022 C -1.22459 -0.89393 0.17175 H -1.34563 -1.04819 1.24983 H -2.13887 -1.16874 -0.35998 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ 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 0.000817 1.317672 -0.401874 2 1 0 0.000911 1.663761 -1.432740 3 6 0 1.224541 0.894028 0.171810 4 1 0 2.138830 1.168925 -0.359917 5 1 0 1.345553 1.048219 1.249927 6 6 0 -1.223236 0.895410 0.172075 7 1 0 -1.343803 1.049022 1.250218 8 1 0 -2.137344 1.171885 -0.359159 9 6 0 -0.000859 -1.317679 -0.401858 10 1 0 -0.000868 -1.663683 -1.432737 11 6 0 1.223329 -0.895488 0.172052 12 1 0 2.137373 -1.171761 -0.359408 13 1 0 1.343820 -1.049505 1.250220 14 6 0 -1.224588 -0.893931 0.171752 15 1 0 -1.345629 -1.048192 1.249833 16 1 0 -2.138866 -1.168744 -0.359976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 C 1.416364 2.159708 0.000000 4 H 2.143592 2.442644 1.092807 0.000000 5 H 2.146943 3.063275 1.095790 1.798737 0.000000 6 C 1.416343 2.159706 2.447777 3.414867 2.789945 7 H 2.146994 3.063401 2.789871 3.838703 2.689356 8 H 2.143551 2.442673 3.414880 4.276175 3.838622 9 C 2.635352 3.154632 2.592749 3.280736 3.184131 10 H 3.154546 3.327444 3.258540 3.708493 4.045238 11 C 2.592683 3.258745 1.789516 2.320115 2.225927 12 H 3.280846 3.709002 2.320116 2.340687 2.853988 13 H 3.183803 4.045181 2.225874 2.854122 2.097725 14 C 2.592653 3.258532 3.032331 3.981285 3.397062 15 H 3.184080 4.045251 3.397076 4.432647 3.411363 16 H 3.280589 3.708443 3.981247 4.874770 4.432594 6 7 8 9 10 6 C 0.000000 7 H 1.095685 0.000000 8 H 1.092814 1.798582 0.000000 9 C 2.592560 3.183414 3.280902 0.000000 10 H 3.258614 4.044810 3.709117 1.087396 0.000000 11 C 3.031995 3.396134 3.981248 1.416423 2.159660 12 H 3.981126 4.431857 4.875026 2.143625 2.442560 13 H 3.396302 3.409858 4.432062 2.146961 3.063276 14 C 1.789342 2.225392 2.320040 1.416370 2.159721 15 H 2.225788 2.097215 2.853841 2.146884 3.063232 16 H 2.319954 2.853653 2.340630 2.143597 2.442707 11 12 13 14 15 11 C 0.000000 12 H 1.092819 0.000000 13 H 1.095758 1.798770 0.000000 14 C 2.447918 3.414982 2.789985 0.000000 15 H 2.790067 3.838780 2.689449 1.095767 0.000000 16 H 3.414978 4.276240 3.838756 1.092777 1.798678 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): 4.5172763 4.4382404 2.6151327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0895153069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.103978764101 A.U. after 15 cycles NFock= 14 Conv=0.55D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.74D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.18D-03 Max=4.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.78D-04 Max=7.08D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.18D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.22D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.97D-06 Max=2.93D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.39D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=8.44D-08 Max=6.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.31D-08 Max=7.18D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=6.58D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.06892 -0.94131 -0.93416 -0.80007 -0.75087 Alpha occ. eigenvalues -- -0.65100 -0.61756 -0.55699 -0.54083 -0.51874 Alpha occ. eigenvalues -- -0.48679 -0.47776 -0.44082 -0.43099 -0.42205 Alpha occ. eigenvalues -- -0.39264 -0.28044 Alpha virt. eigenvalues -- -0.00107 0.08445 0.12908 0.18441 0.19469 Alpha virt. eigenvalues -- 0.19557 0.20525 0.21511 0.21878 0.22781 Alpha virt. eigenvalues -- 0.22837 0.22878 0.23507 0.24003 0.24335 Alpha virt. eigenvalues -- 0.24604 0.24957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182582 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245673 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869055 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860786 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.860799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869052 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.182607 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866388 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869053 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.860799 0.000000 0.000000 0.000000 14 C 0.000000 4.245659 0.000000 0.000000 15 H 0.000000 0.000000 0.860793 0.000000 16 H 0.000000 0.000000 0.000000 0.869051 Mulliken charges: 1 1 C -0.182582 2 H 0.133623 3 C -0.245673 4 H 0.130945 5 H 0.139214 6 C -0.245669 7 H 0.139201 8 H 0.130948 9 C -0.182607 10 H 0.133612 11 C -0.245657 12 H 0.130947 13 H 0.139201 14 C -0.245659 15 H 0.139207 16 H 0.130949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048959 3 C 0.024486 6 C 0.024480 9 C -0.048995 11 C 0.024491 14 C 0.024497 APT charges: 1 1 C -0.182582 2 H 0.133623 3 C -0.245673 4 H 0.130945 5 H 0.139214 6 C -0.245669 7 H 0.139201 8 H 0.130948 9 C -0.182607 10 H 0.133612 11 C -0.245657 12 H 0.130947 13 H 0.139201 14 C -0.245659 15 H 0.139207 16 H 0.130949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048959 3 C 0.024486 6 C 0.024480 9 C -0.048995 11 C 0.024491 14 C 0.024497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.5157 Tot= 0.5157 N-N= 1.460895153069D+02 E-N=-2.502627681915D+02 KE=-2.108444052354D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.974 0.010 61.539 0.001 -0.001 25.836 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 0.000026436 0.000011667 0.000002279 2 1 -0.000002172 -0.000000041 -0.000001025 3 6 0.000021183 0.000005435 0.000006822 4 1 -0.000002437 -0.000002887 0.000003647 5 1 -0.000005951 -0.000013820 -0.000014742 6 6 -0.000061714 0.000005510 -0.000019755 7 1 0.000014709 0.000034327 0.000040984 8 1 -0.000000545 -0.000008111 -0.000005631 9 6 0.000063131 0.000012902 0.000009037 10 1 -0.000007114 -0.000003313 -0.000009768 11 6 -0.000027116 -0.000025747 -0.000016187 12 1 -0.000008876 0.000006799 0.000009443 13 1 -0.000002158 0.000004338 -0.000002986 14 6 -0.000000155 -0.000023848 0.000003267 15 1 0.000001927 0.000004693 0.000003188 16 1 -0.000009148 -0.000007905 -0.000008572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063131 RMS 0.000018471 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 0.2681 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 -0.005490 1.317676 -0.393457 2 1 0 0.004708 1.663778 -1.424316 3 6 0 1.227507 0.874998 0.181984 4 1 0 2.136661 1.168373 -0.352201 5 1 0 1.347921 1.065127 1.256911 6 6 0 -1.220245 0.914426 0.178736 7 1 0 -1.341458 1.032095 1.260048 8 1 0 -2.139512 1.172430 -0.350049 9 6 0 -0.007168 -1.317675 -0.393443 10 1 0 0.002929 -1.663676 -1.424323 11 6 0 1.226321 -0.876466 0.182225 12 1 0 2.135206 -1.171216 -0.351688 13 1 0 1.346166 -1.066417 1.257214 14 6 0 -1.221624 -0.912954 0.178411 15 1 0 -1.343258 -1.031285 1.259684 16 1 0 -2.141036 -1.169291 -0.350858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087457 0.000000 3 C 1.430866 2.167397 0.000000 4 H 2.147744 2.437228 1.094524 0.000000 5 H 2.149237 3.058036 1.098234 1.794996 0.000000 6 C 1.402014 2.152165 2.448071 3.408108 2.789382 7 H 2.144865 3.068713 2.790427 3.836044 2.689584 8 H 2.139400 2.448092 3.421745 4.276176 3.841357 9 C 2.635352 3.154664 2.581347 3.283007 3.199638 10 H 3.154556 3.327455 3.244177 3.704424 4.055168 11 C 2.581284 3.244403 1.751465 2.301238 2.222503 12 H 3.283125 3.704962 2.301242 2.339589 2.865072 13 H 3.199310 4.055130 2.222452 2.865202 2.131545 14 C 2.604175 3.272946 3.032330 3.986421 3.417386 15 H 3.168615 4.035374 3.377009 4.421143 3.411363 16 H 3.278319 3.712521 3.976194 4.874768 4.444138 6 7 8 9 10 6 C 0.000000 7 H 1.094429 0.000000 8 H 1.091435 1.802497 0.000000 9 C 2.604078 3.167930 3.278628 0.000000 10 H 3.273006 4.034899 3.713169 1.087443 0.000000 11 C 3.031995 3.376062 3.976195 1.430928 2.167345 12 H 3.986264 4.420346 4.875027 2.147780 2.437143 13 H 3.416624 3.409851 4.443611 2.149258 3.058046 14 C 1.827381 2.228792 2.338935 1.402042 2.152178 15 H 2.229210 2.063381 2.842819 2.144758 3.068556 16 H 2.338846 2.842611 2.341722 2.139445 2.448128 11 12 13 14 15 11 C 0.000000 12 H 1.094537 0.000000 13 H 1.098201 1.795029 0.000000 14 C 2.448220 3.408227 2.789429 0.000000 15 H 2.790632 3.836119 2.689655 1.094508 0.000000 16 H 3.421844 4.276242 3.841491 1.091399 1.802592 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): 4.5165520 4.4381744 2.6148600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0881793578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000170 -0.000002 0.015905 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.102903707205 A.U. after 12 cycles NFock= 11 Conv=0.96D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.77D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=4.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.63D-04 Max=6.91D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.16D-04 Max=9.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.11D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.94D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.13D-07 Max=9.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=2.16D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.78D-09 Max=2.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.003838898 -0.000319441 -0.000194337 2 1 0.000219746 0.000049609 0.000022432 3 6 0.002017419 -0.011368590 0.001442704 4 1 -0.000178701 -0.000073588 -0.000007677 5 1 0.000101591 0.000747452 -0.000377952 6 6 0.001574724 0.014014140 -0.000784741 7 1 0.000173968 -0.001056029 -0.000156870 8 1 -0.000077793 0.000029457 0.000070470 9 6 -0.003803570 0.000350652 -0.000189732 10 1 0.000214617 -0.000051447 0.000013081 11 6 0.001984981 0.011344203 0.001418925 12 1 -0.000185072 0.000077259 -0.000001700 13 1 0.000104426 -0.000757100 -0.000365735 14 6 0.001616215 -0.014035113 -0.000763718 15 1 0.000162869 0.001093903 -0.000193079 16 1 -0.000086522 -0.000045367 0.000067928 ------------------------------------------------------------------- Cartesian Forces: Max 0.014035113 RMS 0.003827747 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006729 at pt 1 Maximum DWI gradient std dev = 0.027240976 at pt 27 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 = 0.26797 NET REACTION COORDINATE UP TO THIS POINT = 0.26797 # 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 -0.011312 1.317245 -0.393807 2 1 0 0.008692 1.664195 -1.424407 3 6 0 1.230423 0.858771 0.183881 4 1 0 2.134536 1.167670 -0.352889 5 1 0 1.350209 1.079117 1.254563 6 6 0 -1.217728 0.936240 0.177359 7 1 0 -1.338945 1.013660 1.260512 8 1 0 -2.141763 1.173851 -0.349212 9 6 0 -0.012961 -1.317219 -0.393811 10 1 0 0.006869 -1.664105 -1.424442 11 6 0 1.229231 -0.860267 0.184114 12 1 0 2.133072 -1.170507 -0.352342 13 1 0 1.348428 -1.080506 1.254883 14 6 0 -1.219082 -0.934771 0.177027 15 1 0 -1.340854 -1.012453 1.260106 16 1 0 -2.143231 -1.170910 -0.350007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087616 0.000000 3 C 1.444239 2.174379 0.000000 4 H 2.151444 2.431852 1.095884 0.000000 5 H 2.151178 3.052681 1.099664 1.790786 0.000000 6 C 1.388106 2.144686 2.449385 3.401823 2.788383 7 H 2.142790 3.073778 2.790122 3.832996 2.689957 8 H 2.135737 2.453759 3.428571 4.276305 3.843818 9 C 2.634465 3.154588 2.571899 3.284523 3.212132 10 H 3.154519 3.328300 3.232444 3.700560 4.062868 11 C 2.571867 3.232641 1.719039 2.284837 2.218492 12 H 3.284664 3.701061 2.284794 2.338178 2.873296 13 H 3.211898 4.062865 2.218506 2.873534 2.159625 14 C 2.618423 3.290387 3.035938 3.993473 3.437744 15 H 3.151286 4.023969 3.357262 4.408291 3.408301 16 H 3.276876 3.717919 3.973183 4.875270 4.454367 6 7 8 9 10 6 C 0.000000 7 H 1.092661 0.000000 8 H 1.089760 1.805932 0.000000 9 C 2.618353 3.150875 3.277074 0.000000 10 H 3.290471 4.023757 3.718431 1.087623 0.000000 11 C 3.035637 3.356452 3.973119 1.444245 2.174345 12 H 3.993348 4.407583 4.875473 2.151442 2.431826 13 H 3.437074 3.406984 4.453839 2.151187 3.052729 14 C 1.871012 2.232642 2.361050 1.388110 2.144665 15 H 2.232690 2.026113 2.830421 2.142807 3.073729 16 H 2.361091 2.830723 2.344761 2.135737 2.453688 11 12 13 14 15 11 C 0.000000 12 H 1.095884 0.000000 13 H 1.099664 1.790793 0.000000 14 C 2.449457 3.401873 2.788390 0.000000 15 H 2.790386 3.833162 2.690147 1.092668 0.000000 16 H 3.428598 4.276303 3.843894 1.089760 1.805929 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): 4.5062059 4.4370565 2.6110383 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0653059423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000175 0.000002 -0.000075 Rot= 1.000000 0.000002 -0.000058 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.998952059110E-01 A.U. after 15 cycles NFock= 14 Conv=0.15D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.77D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.27D-04 Max=6.53D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.03D-04 Max=7.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.84D-05 Max=1.61D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.88D-06 Max=2.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.45D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.65D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.42D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.005998730 -0.000635624 -0.000646815 2 1 0.000424838 0.000060319 0.000005174 3 6 0.003172870 -0.018664066 0.002304217 4 1 -0.000255398 -0.000124354 -0.000059926 5 1 0.000217929 0.001293276 -0.000404146 6 6 0.002356799 0.026900369 -0.001089918 7 1 0.000266480 -0.001907932 -0.000235809 8 1 -0.000188887 0.000242757 0.000135348 9 6 -0.005992074 0.000648010 -0.000656120 10 1 0.000424365 -0.000060205 0.000004210 11 6 0.003197139 0.018650643 0.002301461 12 1 -0.000254664 0.000123188 -0.000059252 13 1 0.000215304 -0.001294647 -0.000404320 14 6 0.002332763 -0.026899389 -0.001090833 15 1 0.000269950 0.001915475 -0.000239438 16 1 -0.000188684 -0.000247820 0.000136169 ------------------------------------------------------------------- Cartesian Forces: Max 0.026900369 RMS 0.006881939 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016084 at pt 27 Maximum DWI gradient std dev = 0.015448396 at pt 24 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 = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 0.53590 # 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 -0.016162 1.316654 -0.394434 2 1 0 0.013053 1.664789 -1.424600 3 6 0 1.232975 0.843987 0.185707 4 1 0 2.132438 1.166418 -0.353692 5 1 0 1.352482 1.091529 1.251932 6 6 0 -1.215820 0.959377 0.176410 7 1 0 -1.336631 0.995014 1.260047 8 1 0 -2.143976 1.177229 -0.348023 9 6 0 -0.017807 -1.316618 -0.394445 10 1 0 0.011228 -1.664700 -1.424641 11 6 0 1.231803 -0.845492 0.185938 12 1 0 2.130979 -1.169267 -0.353138 13 1 0 1.350678 -1.092927 1.252256 14 6 0 -1.217198 -0.957907 0.176073 15 1 0 -1.338507 -0.993752 1.259645 16 1 0 -2.145440 -1.174327 -0.348806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087793 0.000000 3 C 1.456132 2.180599 0.000000 4 H 2.154232 2.426316 1.097246 0.000000 5 H 2.152763 3.047379 1.101088 1.786608 0.000000 6 C 1.375751 2.137983 2.451530 3.396279 2.787542 7 H 2.141121 3.078568 2.789245 3.829879 2.690857 8 H 2.132882 2.459575 3.435071 4.276432 3.846091 9 C 2.633273 3.154515 2.563054 3.284918 3.222952 10 H 3.154449 3.329490 3.221707 3.696174 4.069374 11 C 2.563030 3.221908 1.689479 2.269389 2.214262 12 H 3.285076 3.696690 2.269352 2.335686 2.879844 13 H 3.222719 4.069373 2.214275 2.880080 2.184456 14 C 2.634691 3.309715 3.041424 4.001684 3.458456 15 H 3.134095 4.012447 3.338135 4.395072 3.404391 16 H 3.277330 3.725185 3.971521 4.876408 4.464518 6 7 8 9 10 6 C 0.000000 7 H 1.090933 0.000000 8 H 1.088100 1.808563 0.000000 9 C 2.634627 3.133733 3.277502 0.000000 10 H 3.309802 4.012276 3.725664 1.087800 0.000000 11 C 3.041135 3.337368 3.971448 1.456135 2.180566 12 H 4.001576 4.394405 4.876609 2.154229 2.426297 13 H 3.457789 3.403114 4.463978 2.152768 3.047430 14 C 1.917285 2.236776 2.385875 1.375755 2.137960 15 H 2.236775 1.988767 2.818960 2.141145 3.078531 16 H 2.385945 2.819330 2.351556 2.132873 2.459492 11 12 13 14 15 11 C 0.000000 12 H 1.097247 0.000000 13 H 1.101086 1.786614 0.000000 14 C 2.451599 3.396325 2.787541 0.000000 15 H 2.789502 3.830040 2.691023 1.090930 0.000000 16 H 3.435091 4.276424 3.846149 1.088103 1.808553 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): 4.4899446 4.4351121 2.6049973 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0262332537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000188 0.000000 -0.000118 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.955125353266E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.75D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.82D-03 Max=3.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.79D-04 Max=5.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.16D-05 Max=8.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.10D-06 Max=3.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.89D-07 Max=5.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.33D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.006221625 -0.000996121 -0.001314913 2 1 0.000598316 0.000092993 -0.000015563 3 6 0.003544216 -0.021480347 0.002792069 4 1 -0.000291601 -0.000211943 -0.000100683 5 1 0.000281600 0.001451215 -0.000458247 6 6 0.002040850 0.036552136 -0.000778319 7 1 0.000317224 -0.002364797 -0.000318721 8 1 -0.000267495 0.000625275 0.000203112 9 6 -0.006216850 0.001008243 -0.001324476 10 1 0.000598003 -0.000092666 -0.000016391 11 6 0.003574318 0.021467602 0.002788475 12 1 -0.000290921 0.000210686 -0.000099863 13 1 0.000278961 -0.001452200 -0.000457558 14 6 0.002000905 -0.036550510 -0.000785537 15 1 0.000321792 0.002369443 -0.000317869 16 1 -0.000267693 -0.000629009 0.000204483 ------------------------------------------------------------------- Cartesian Forces: Max 0.036552136 RMS 0.008833933 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015820 at pt 28 Maximum DWI gradient std dev = 0.009278795 at pt 24 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 = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 0.80383 # 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 -0.019914 1.315949 -0.395395 2 1 0 0.017895 1.665584 -1.424934 3 6 0 1.235140 0.830781 0.187441 4 1 0 2.130476 1.164615 -0.354584 5 1 0 1.354688 1.102154 1.249163 6 6 0 -1.214653 0.983786 0.175952 7 1 0 -1.334468 0.977221 1.258752 8 1 0 -2.146190 1.183432 -0.346413 9 6 0 -0.021557 -1.315906 -0.395412 10 1 0 0.016068 -1.665492 -1.424981 11 6 0 1.233987 -0.832294 0.187669 12 1 0 2.129022 -1.167474 -0.354024 13 1 0 1.352864 -1.103558 1.249493 14 6 0 -1.216058 -0.982316 0.175610 15 1 0 -1.336310 -0.975929 1.258359 16 1 0 -2.147658 -1.180555 -0.347187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087945 0.000000 3 C 1.466372 2.185940 0.000000 4 H 2.156095 2.420664 1.098573 0.000000 5 H 2.154022 3.042246 1.102356 1.782625 0.000000 6 C 1.365346 2.132337 2.454594 3.391763 2.786989 7 H 2.139858 3.083002 2.787838 3.826723 2.692074 8 H 2.130965 2.465551 3.441331 4.276715 3.848197 9 C 2.631856 3.154482 2.554853 3.284189 3.231979 10 H 3.154416 3.331077 3.212075 3.691338 4.074656 11 C 2.554835 3.212283 1.663076 2.255078 2.209848 12 H 3.284361 3.691872 2.255046 2.332089 2.884616 13 H 3.231748 4.074659 2.209860 2.884848 2.205713 14 C 2.653080 3.331029 3.048908 4.011198 3.479407 15 H 3.117773 4.001440 3.320154 4.382022 3.399997 16 H 3.280572 3.735193 3.971728 4.878761 4.474988 6 7 8 9 10 6 C 0.000000 7 H 1.089429 0.000000 8 H 1.086501 1.810517 0.000000 9 C 2.653021 3.117439 3.280726 0.000000 10 H 3.331117 4.001288 3.735645 1.087952 0.000000 11 C 3.048627 3.319416 3.971649 1.466374 2.185907 12 H 4.011104 4.381384 4.878961 2.156092 2.420650 13 H 3.478741 3.398747 4.474441 2.154028 3.042303 14 C 1.966103 2.242098 2.414150 1.365350 2.132313 15 H 2.242073 1.953150 2.809634 2.139887 3.082976 16 H 2.414238 2.810038 2.363988 2.130951 2.465465 11 12 13 14 15 11 C 0.000000 12 H 1.098574 0.000000 13 H 1.102354 1.782630 0.000000 14 C 2.454664 3.391807 2.786985 0.000000 15 H 2.788087 3.826877 2.692215 1.089425 0.000000 16 H 3.441348 4.276705 3.848242 1.086505 1.810507 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): 4.4671891 4.4320751 2.5965208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9645670513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000204 0.000000 -0.000149 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.903517286568E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.71D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.58D-03 Max=3.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.28D-04 Max=5.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.12D-05 Max=7.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.63D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.07D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.80D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.70D-08 Max=6.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.17D-08 Max=6.56D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=6.92D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.005129104 -0.001241277 -0.002020332 2 1 0.000731814 0.000128487 -0.000041690 3 6 0.003282326 -0.020970835 0.002891247 4 1 -0.000283660 -0.000301146 -0.000126618 5 1 0.000301283 0.001366728 -0.000469248 6 6 0.001094793 0.042334859 -0.000072585 7 1 0.000314147 -0.002416478 -0.000432608 8 1 -0.000304680 0.001158851 0.000281152 9 6 -0.005124898 0.001252241 -0.002029619 10 1 0.000731521 -0.000128201 -0.000042525 11 6 0.003311755 0.020959064 0.002887857 12 1 -0.000282893 0.000299804 -0.000125773 13 1 0.000298781 -0.001367432 -0.000468486 14 6 0.001045562 -0.042332739 -0.000081676 15 1 0.000319214 0.002420123 -0.000431674 16 1 -0.000305960 -0.001162050 0.000282577 ------------------------------------------------------------------- Cartesian Forces: Max 0.042334859 RMS 0.009777879 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013162 at pt 33 Maximum DWI gradient std dev = 0.007031227 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.07175 # 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 -0.022599 1.315188 -0.396695 2 1 0 0.023250 1.666573 -1.425432 3 6 0 1.236913 0.819224 0.189062 4 1 0 2.128738 1.162333 -0.355520 5 1 0 1.356764 1.111094 1.246436 6 6 0 -1.214191 1.009229 0.175987 7 1 0 -1.332591 0.961129 1.256626 8 1 0 -2.148349 1.193325 -0.344294 9 6 0 -0.024239 -1.315138 -0.396717 10 1 0 0.021420 -1.666480 -1.425486 11 6 0 1.235776 -0.820744 0.189288 12 1 0 2.127289 -1.165201 -0.354954 13 1 0 1.354923 -1.112502 1.246770 14 6 0 -1.215626 -1.007758 0.175639 15 1 0 -1.334398 -0.959814 1.256241 16 1 0 -2.149829 -1.190468 -0.345057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088060 0.000000 3 C 1.474945 2.190336 0.000000 4 H 2.157152 2.414964 1.099838 0.000000 5 H 2.155035 3.037383 1.103445 1.778997 0.000000 6 C 1.357007 2.127887 2.458493 3.388379 2.786763 7 H 2.138904 3.086971 2.786069 3.823649 2.693552 8 H 2.129886 2.471572 3.447379 4.277214 3.850065 9 C 2.630327 3.154539 2.547380 3.282510 3.239402 10 H 3.154471 3.333054 3.203578 3.686163 4.078875 11 C 2.547369 3.203793 1.639968 2.242051 2.205492 12 H 3.282696 3.686713 2.242023 2.327535 2.887850 13 H 3.239170 4.078882 2.205502 2.888079 2.223596 14 C 2.673380 3.354145 3.058267 4.021964 3.500476 15 H 3.103006 3.991552 3.303859 4.369735 3.395748 16 H 3.287261 3.748622 3.974188 4.882818 4.486226 6 7 8 9 10 6 C 0.000000 7 H 1.088170 0.000000 8 H 1.085004 1.811718 0.000000 9 C 2.673324 3.102696 3.287397 0.000000 10 H 3.354232 3.991415 3.749048 1.088067 0.000000 11 C 3.057992 3.303148 3.974102 1.474946 2.190303 12 H 4.021882 4.369123 4.883016 2.157150 2.414954 13 H 3.499810 3.394521 4.485670 2.155041 3.037445 14 C 2.016988 2.249162 2.446440 1.357011 2.127862 15 H 2.249117 1.920943 2.803611 2.138935 3.086952 16 H 2.446543 2.804039 2.383793 2.129870 2.471484 11 12 13 14 15 11 C 0.000000 12 H 1.099839 0.000000 13 H 1.103443 1.779002 0.000000 14 C 2.458563 3.388422 2.786758 0.000000 15 H 2.786310 3.823795 2.693668 1.088166 0.000000 16 H 3.447396 4.277204 3.850101 1.085008 1.811707 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): 4.4379395 4.4280245 2.5856415 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8772826538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000219 0.000000 -0.000169 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.849004303022E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.35D-03 Max=2.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.82D-04 Max=4.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.02D-05 Max=6.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.56D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.81D-06 Max=2.37D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.14D-07 Max=2.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=6.26D-08 Max=3.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.97D-09 Max=4.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.003550592 -0.001311273 -0.002593316 2 1 0.000817581 0.000155231 -0.000069561 3 6 0.002676109 -0.018418417 0.002717659 4 1 -0.000243498 -0.000364188 -0.000133214 5 1 0.000283580 0.001161744 -0.000436792 6 6 0.000070190 0.044642321 0.000704213 7 1 0.000264400 -0.002144107 -0.000538508 8 1 -0.000306194 0.001776043 0.000358891 9 6 -0.003546938 0.001320404 -0.002602352 10 1 0.000817292 -0.000155092 -0.000070366 11 6 0.002701668 0.018408077 0.002714943 12 1 -0.000242694 0.000362849 -0.000132349 13 1 0.000281315 -0.001162311 -0.000436034 14 6 0.000017008 -0.044639606 0.000694307 15 1 0.000269312 0.002147194 -0.000537763 16 1 -0.000308539 -0.001778869 0.000360241 ------------------------------------------------------------------- Cartesian Forces: Max 0.044642321 RMS 0.009955969 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010153 at pt 45 Maximum DWI gradient std dev = 0.005751061 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.33967 # 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 -0.024346 1.314434 -0.398293 2 1 0 0.029078 1.667714 -1.426114 3 6 0 1.238298 0.809386 0.190551 4 1 0 2.127291 1.159708 -0.356429 5 1 0 1.358620 1.118488 1.243902 6 6 0 -1.214296 1.035444 0.176464 7 1 0 -1.331152 0.947512 1.253729 8 1 0 -2.150369 1.207677 -0.341599 9 6 0 -0.025984 -1.314380 -0.398321 10 1 0 0.027247 -1.667621 -1.426172 11 6 0 1.237174 -0.810911 0.190776 12 1 0 2.125848 -1.162586 -0.355856 13 1 0 1.356764 -1.119900 1.244242 14 6 0 -1.215762 -1.033971 0.176111 15 1 0 -1.332927 -0.946178 1.253349 16 1 0 -2.151867 -1.204839 -0.342353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088152 0.000000 3 C 1.481918 2.193751 0.000000 4 H 2.157599 2.409314 1.101009 0.000000 5 H 2.155874 3.032872 1.104342 1.775842 0.000000 6 C 1.350616 2.124618 2.463029 3.386092 2.786793 7 H 2.138118 3.090384 2.784151 3.820793 2.695218 8 H 2.129456 2.477458 3.453242 4.277954 3.851593 9 C 2.628815 3.154723 2.540780 3.280162 3.245439 10 H 3.154656 3.335336 3.196248 3.680805 4.082187 11 C 2.540773 3.196469 1.620298 2.230489 2.201456 12 H 3.280361 3.681371 2.230466 2.322294 2.889838 13 H 3.245207 4.082198 2.201464 2.890065 2.238389 14 C 2.695259 3.378735 3.069297 4.033836 3.521463 15 H 3.090416 3.983341 3.289793 4.358813 3.392250 16 H 3.297911 3.765982 3.979235 4.889016 4.498619 6 7 8 9 10 6 C 0.000000 7 H 1.087145 0.000000 8 H 1.083645 1.812145 0.000000 9 C 2.695206 3.090127 3.298030 0.000000 10 H 3.378821 3.983220 3.766384 1.088160 0.000000 11 C 3.069028 3.289106 3.979141 1.481919 2.193717 12 H 4.033765 4.358226 4.889211 2.157598 2.409308 13 H 3.520795 3.391043 4.498053 2.155881 3.032940 14 C 2.069415 2.258506 2.483243 1.350619 2.124593 15 H 2.258445 1.893691 2.801992 2.138150 3.090370 16 H 2.483360 2.802439 2.412517 2.129439 2.477371 11 12 13 14 15 11 C 0.000000 12 H 1.101010 0.000000 13 H 1.104340 1.775846 0.000000 14 C 2.463101 3.386132 2.786786 0.000000 15 H 2.784381 3.820929 2.695310 1.087142 0.000000 16 H 3.453260 4.277946 3.851621 1.083648 1.812135 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): 4.4233019 4.4023540 2.5724945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7632430817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000230 0.000000 -0.000176 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.795000883228E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.15D-03 Max=2.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.43D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.98D-05 Max=5.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.45D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.57D-06 Max=1.94D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.45D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.13D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.53D-09 Max=2.73D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.002087289 -0.001193774 -0.002930292 2 1 0.000850649 0.000165749 -0.000094849 3 6 0.001953474 -0.014906827 0.002386495 4 1 -0.000187118 -0.000386554 -0.000120247 5 1 0.000236828 0.000922783 -0.000372102 6 6 -0.000655050 0.044252667 0.001324379 7 1 0.000180809 -0.001671120 -0.000609928 8 1 -0.000277114 0.002392491 0.000425538 9 6 -0.002084282 0.001201029 -0.002939146 10 1 0.000850376 -0.000165786 -0.000095600 11 6 0.001973690 0.014898093 0.002384662 12 1 -0.000186335 0.000385268 -0.000119367 13 1 0.000234808 -0.000923257 -0.000371399 14 6 -0.000708194 -0.044249585 0.001314544 15 1 0.000185164 0.001673822 -0.000609447 16 1 -0.000280415 -0.002395000 0.000426757 ------------------------------------------------------------------- Cartesian Forces: Max 0.044252667 RMS 0.009612472 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007219 at pt 45 Maximum DWI gradient std dev = 0.004822072 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.60758 # 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 -0.025350 1.313773 -0.400117 2 1 0 0.035264 1.668933 -1.426989 3 6 0 1.239304 0.801294 0.191892 4 1 0 2.126167 1.156927 -0.357216 5 1 0 1.360140 1.124511 1.241681 6 6 0 -1.214763 1.062151 0.177300 7 1 0 -1.330311 0.936998 1.250183 8 1 0 -2.152130 1.227068 -0.338304 9 6 0 -0.026986 -1.313715 -0.400150 10 1 0 0.033431 -1.668840 -1.427053 11 6 0 1.238191 -0.802824 0.192116 12 1 0 2.124730 -1.159813 -0.356638 13 1 0 1.358270 -1.125926 1.242026 14 6 0 -1.216262 -1.060676 0.176940 15 1 0 -1.332057 -0.935644 1.249807 16 1 0 -2.153655 -1.224248 -0.339049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088245 0.000000 3 C 1.487433 2.196197 0.000000 4 H 2.157652 2.403838 1.102053 0.000000 5 H 2.156596 3.028777 1.105047 1.773224 0.000000 6 C 1.345893 2.122379 2.467935 3.384746 2.786920 7 H 2.137375 3.093181 2.782322 3.818290 2.696991 8 H 2.129445 2.482977 3.458932 4.278914 3.852650 9 C 2.627488 3.155069 2.535205 3.277496 3.250334 10 H 3.155001 3.337773 3.190090 3.675466 4.084741 11 C 2.535204 3.190316 1.604119 2.220561 2.197972 12 H 3.277706 3.676047 2.220542 2.316740 2.890910 13 H 3.250103 4.084754 2.197979 2.891134 2.250438 14 C 2.718322 3.404360 3.081714 4.046593 3.542113 15 H 3.080521 3.977263 3.278419 4.349792 3.390019 16 H 3.312849 3.787542 3.987091 4.897673 4.512443 6 7 8 9 10 6 C 0.000000 7 H 1.086320 0.000000 8 H 1.082452 1.811854 0.000000 9 C 2.718271 3.080253 3.312950 0.000000 10 H 3.404445 3.977156 3.787920 1.088252 0.000000 11 C 3.081450 3.277756 3.986990 1.487434 2.196164 12 H 4.046533 4.349229 4.897864 2.157651 2.403836 13 H 3.541443 3.388833 4.511866 2.156604 3.028850 14 C 2.122827 2.270585 2.524896 1.345897 2.122354 15 H 2.270510 1.872643 2.805698 2.137406 3.093171 16 H 2.525026 2.806161 2.451317 2.129427 2.482893 11 12 13 14 15 11 C 0.000000 12 H 1.102054 0.000000 13 H 1.105045 1.773227 0.000000 14 C 2.468006 3.384783 2.786912 0.000000 15 H 2.782539 3.818414 2.697059 1.086317 0.000000 16 H 3.458953 4.278906 3.852672 1.082455 1.811844 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): 4.4183954 4.3608268 2.5573142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6232488219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000230 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.743635758179E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0035 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=9.77D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.98D-03 Max=2.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.11D-04 Max=3.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.27D-05 Max=3.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.32D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.37D-06 Max=1.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.82D-07 Max=1.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=4.40D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.001008344 -0.000899764 -0.003012998 2 1 0.000831868 0.000158673 -0.000115285 3 6 0.001249748 -0.011255172 0.001986937 4 1 -0.000130116 -0.000367842 -0.000091002 5 1 0.000170082 0.000698754 -0.000292079 6 6 -0.000953134 0.041991180 0.001695181 7 1 0.000079324 -0.001119322 -0.000635568 8 1 -0.000221768 0.002930362 0.000473157 9 6 -0.001006105 0.000905433 -0.003021719 10 1 0.000831628 -0.000158863 -0.000115978 11 6 0.001264385 0.011248036 0.001985977 12 1 -0.000129410 0.000366640 -0.000090112 13 1 0.000168270 -0.000699142 -0.000291456 14 6 -0.001003518 -0.041988119 0.001686057 15 1 0.000082919 0.001121726 -0.000635344 16 1 -0.000225830 -0.002932580 0.000474231 ------------------------------------------------------------------- Cartesian Forces: Max 0.041991180 RMS 0.008949003 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004814 at pt 34 Maximum DWI gradient std dev = 0.004127735 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.87550 # 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 -0.025816 1.313307 -0.402083 2 1 0 0.041623 1.670141 -1.428066 3 6 0 1.239942 0.794885 0.193073 4 1 0 2.125349 1.154196 -0.357783 5 1 0 1.361197 1.129346 1.239847 6 6 0 -1.215373 1.089068 0.178394 7 1 0 -1.330203 0.929988 1.246164 8 1 0 -2.153483 1.251791 -0.334432 9 6 0 -0.027451 -1.313246 -0.402122 10 1 0 0.039787 -1.670051 -1.428135 11 6 0 1.238838 -0.796419 0.193297 12 1 0 2.123917 -1.157092 -0.357198 13 1 0 1.359313 -1.130764 1.240196 14 6 0 -1.216903 -1.087591 0.178029 15 1 0 -1.331924 -0.928616 1.245791 16 1 0 -2.155043 -1.248987 -0.335170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088356 0.000000 3 C 1.491683 2.197757 0.000000 4 H 2.157496 2.398670 1.102947 0.000000 5 H 2.157217 3.025144 1.105579 1.771149 0.000000 6 C 1.342491 2.120942 2.472920 3.384102 2.786937 7 H 2.136605 3.095358 2.780810 3.816249 2.698782 8 H 2.129631 2.487879 3.464443 4.280009 3.853094 9 C 2.626554 3.155619 2.530762 3.274872 3.254330 10 H 3.155552 3.340192 3.185058 3.670366 4.086670 11 C 2.530765 3.185288 1.591304 2.212350 2.195179 12 H 3.275094 3.670961 2.212334 2.311289 2.891383 13 H 3.254097 4.086686 2.195186 2.891607 2.260111 14 C 2.742177 3.430527 3.095163 4.059970 3.562145 15 H 3.073699 3.973623 3.270041 4.343074 3.389417 16 H 3.332182 3.813276 3.997797 4.908926 4.527814 6 7 8 9 10 6 C 0.000000 7 H 1.085645 0.000000 8 H 1.081444 1.810976 0.000000 9 C 2.742128 3.073452 3.332268 0.000000 10 H 3.430612 3.973531 3.813631 1.088363 0.000000 11 C 3.094904 3.269401 3.997687 1.491684 2.197724 12 H 4.059919 4.342536 4.909113 2.157496 2.398672 13 H 3.561472 3.388249 4.527225 2.157226 3.025222 14 C 2.176659 2.285689 2.571480 1.342494 2.120918 15 H 2.285600 1.858605 2.815358 2.136634 3.095350 16 H 2.571620 2.815832 2.500779 2.129614 2.487800 11 12 13 14 15 11 C 0.000000 12 H 1.102948 0.000000 13 H 1.105577 1.771152 0.000000 14 C 2.472990 3.384136 2.786926 0.000000 15 H 2.781013 3.816361 2.698824 1.085642 0.000000 16 H 3.464465 4.280003 3.853110 1.081447 1.810966 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): 4.4138865 4.3139682 2.5404225 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4599077074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000218 0.000000 -0.000147 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.696065289741E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0033 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.65D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.86D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.91D-05 Max=3.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=9.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.19D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.45D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.88D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=2.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000337866 -0.000461672 -0.002887352 2 1 0.000769543 0.000138686 -0.000130247 3 6 0.000628640 -0.008009109 0.001580174 4 1 -0.000083367 -0.000318175 -0.000051349 5 1 0.000092841 0.000510518 -0.000212216 6 6 -0.000882877 0.038593044 0.001827466 7 1 -0.000023438 -0.000585484 -0.000617130 8 1 -0.000144460 0.003332391 0.000498214 9 6 -0.000336494 0.000466111 -0.002895936 10 1 0.000769350 -0.000138980 -0.000130885 11 6 0.000638279 0.008003462 0.001579936 12 1 -0.000082776 0.000317077 -0.000050452 13 1 0.000091192 -0.000510808 -0.000211681 14 6 -0.000928882 -0.038590348 0.001819425 15 1 -0.000020653 0.000587635 -0.000617122 16 1 -0.000149032 -0.003334347 0.000499155 ------------------------------------------------------------------- Cartesian Forces: Max 0.038593044 RMS 0.008119714 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002974 at pt 34 Maximum DWI gradient std dev = 0.003595861 at pt 47 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 = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 2.14343 # 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 -0.025927 1.313155 -0.404110 2 1 0 0.047937 1.671273 -1.429347 3 6 0 1.240223 0.789984 0.194085 4 1 0 2.124780 1.151703 -0.358036 5 1 0 1.361669 1.133170 1.238424 6 6 0 -1.215926 1.115931 0.179655 7 1 0 -1.330910 0.926620 1.241876 8 1 0 -2.154251 1.281790 -0.330055 9 6 0 -0.027562 -1.313091 -0.404154 10 1 0 0.046101 -1.671185 -1.429422 11 6 0 1.239124 -0.791522 0.194309 12 1 0 2.123352 -1.154608 -0.357443 13 1 0 1.359771 -1.134590 1.238777 14 6 0 -1.217489 -1.114453 0.179284 15 1 0 -1.332610 -0.925231 1.241503 16 1 0 -2.155852 -1.279003 -0.330785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088493 0.000000 3 C 1.494885 2.198579 0.000000 4 H 2.157251 2.393937 1.103685 0.000000 5 H 2.157715 3.021994 1.105970 1.769567 0.000000 6 C 1.340065 2.120057 2.477724 3.383889 2.786626 7 H 2.135804 3.096960 2.779795 3.814731 2.700492 8 H 2.129843 2.491942 3.469734 4.281099 3.852779 9 C 2.626247 3.156446 2.527468 3.272600 3.257640 10 H 3.156381 3.342459 3.181046 3.665716 4.088096 11 C 2.527474 3.181280 1.581506 2.205810 2.193088 12 H 3.272833 3.666324 2.205797 2.306312 2.891519 13 H 3.257406 4.088112 2.193093 2.891745 2.267761 14 C 2.766487 3.456771 3.109251 4.073688 3.581290 15 H 3.070152 3.972554 3.264738 4.338862 3.390599 16 H 3.355777 3.842871 4.011174 4.922691 4.544662 6 7 8 9 10 6 C 0.000000 7 H 1.085069 0.000000 8 H 1.080633 1.809697 0.000000 9 C 2.766440 3.069925 3.355846 0.000000 10 H 3.456857 3.972478 3.843204 1.088499 0.000000 11 C 3.108997 3.264121 4.011057 1.494886 2.198548 12 H 4.073647 4.338348 4.922873 2.157251 2.393943 13 H 3.580615 3.389449 4.544060 2.157725 3.022077 14 C 2.230385 2.303898 2.622772 1.340068 2.120034 15 H 2.303797 1.851852 2.831224 2.135831 3.096955 16 H 2.622922 2.831707 2.560794 2.129827 2.491868 11 12 13 14 15 11 C 0.000000 12 H 1.103686 0.000000 13 H 1.105968 1.769569 0.000000 14 C 2.477792 3.383919 2.786610 0.000000 15 H 2.779983 3.814828 2.700510 1.085066 0.000000 16 H 3.469758 4.281095 3.852789 1.080636 1.809689 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): 4.4103273 4.2626021 2.5221980 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2772491660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000193 0.000000 -0.000117 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.652779719801E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.63D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.61D-05 Max=3.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.09D-05 Max=8.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.03D-06 Max=1.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.32D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=3.47D-08 Max=1.52D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=2.45D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000018528 0.000066222 -0.002626751 2 1 0.000678265 0.000114441 -0.000139470 3 6 0.000109486 -0.005444601 0.001203634 4 1 -0.000051448 -0.000252965 -0.000008112 5 1 0.000014590 0.000361519 -0.000142920 6 6 -0.000586443 0.034655006 0.001784007 7 1 -0.000112903 -0.000131492 -0.000565440 8 1 -0.000050689 0.003568465 0.000501809 9 6 0.000018999 -0.000062733 -0.002635138 10 1 0.000678119 -0.000114783 -0.000140058 11 6 0.000115138 0.005440288 0.001203897 12 1 -0.000050988 0.000251983 -0.000007216 13 1 0.000013064 -0.000361701 -0.000142471 14 6 -0.000627334 -0.034652880 0.001777184 15 1 -0.000110874 0.000133416 -0.000565588 16 1 -0.000055509 -0.003570186 0.000502633 ------------------------------------------------------------------- Cartesian Forces: Max 0.034655006 RMS 0.007235614 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001633 at pt 34 Maximum DWI gradient std dev = 0.003178644 at pt 71 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 = 0.26795 NET REACTION COORDINATE UP TO THIS POINT = 2.41138 # 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 -0.025820 1.313432 -0.406131 2 1 0 0.054013 1.672316 -1.430825 3 6 0 1.240149 0.786328 0.194927 4 1 0 2.124377 1.149574 -0.357905 5 1 0 1.361459 1.136133 1.237392 6 6 0 -1.216275 1.142532 0.181005 7 1 0 -1.332433 0.926779 1.237512 8 1 0 -2.154247 1.316662 -0.325274 9 6 0 -0.027455 -1.313365 -0.406182 10 1 0 0.052175 -1.672231 -1.430905 11 6 0 1.239053 -0.787869 0.195151 12 1 0 2.122953 -1.152488 -0.357303 13 1 0 1.359546 -1.137554 1.237750 14 6 0 -1.217869 -1.141052 0.180629 15 1 0 -1.334116 -0.925372 1.237138 16 1 0 -2.155895 -1.313890 -0.325997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088655 0.000000 3 C 1.497260 2.198855 0.000000 4 H 2.156971 2.389733 1.104278 0.000000 5 H 2.158042 3.019320 1.106262 1.768389 0.000000 6 C 1.338327 2.119504 2.482155 3.383848 2.785805 7 H 2.135017 3.098077 2.779368 3.813729 2.702014 8 H 2.129965 2.495024 3.474736 4.282010 3.851585 9 C 2.626797 3.157660 2.525244 3.270899 3.260439 10 H 3.157599 3.344548 3.177912 3.661685 4.089126 11 C 2.525254 3.178148 1.574197 2.200762 2.191582 12 H 3.271142 3.662305 2.200751 2.302062 2.891490 13 H 3.260202 4.089142 2.191588 2.891718 2.273688 14 C 2.791013 3.482743 3.123595 4.087492 3.599340 15 H 3.069888 3.974030 3.262355 4.337135 3.393513 16 H 3.383262 3.875792 4.026834 4.938664 4.562738 6 7 8 9 10 6 C 0.000000 7 H 1.084550 0.000000 8 H 1.080015 1.808228 0.000000 9 C 2.790969 3.069682 3.383317 0.000000 10 H 3.482831 3.973971 3.876106 1.088661 0.000000 11 C 3.123345 3.261760 4.026708 1.497261 2.198826 12 H 4.087461 4.336644 4.938843 2.156971 2.389744 13 H 3.598660 3.392377 4.562123 2.158053 3.019407 14 C 2.283584 2.325092 2.678264 1.338329 2.119482 15 H 2.324979 1.852152 2.853150 2.135042 3.098073 16 H 2.678422 2.853638 2.630553 2.129951 2.494956 11 12 13 14 15 11 C 0.000000 12 H 1.104279 0.000000 13 H 1.106260 1.768391 0.000000 14 C 2.482220 3.383872 2.785783 0.000000 15 H 2.779540 3.813811 2.702006 1.084547 0.000000 16 H 3.474762 4.282006 3.851588 1.080017 1.808220 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): 4.4081839 4.2076562 2.5030279 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0800901481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000161 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.613855411916E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0029 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.67D-03 Max=1.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.36D-05 Max=3.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.87D-06 Max=7.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.88D-06 Max=1.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.20D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.18D-08 Max=1.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.39D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000177753 0.000618249 -0.002302172 2 1 0.000575089 0.000095107 -0.000142331 3 6 -0.000310747 -0.003606473 0.000876929 4 1 -0.000033599 -0.000187241 0.000032362 5 1 -0.000056288 0.000246891 -0.000088778 6 6 -0.000205878 0.030618851 0.001636638 7 1 -0.000179135 0.000215444 -0.000495014 8 1 0.000051780 0.003635730 0.000488360 9 6 0.000177363 -0.000615513 -0.002310254 10 1 0.000574979 -0.000095451 -0.000142875 11 6 -0.000307977 0.003603328 0.000877483 12 1 -0.000033266 0.000186378 0.000033247 13 1 -0.000057711 -0.000246964 -0.000088406 14 6 -0.000241566 -0.030617362 0.001630986 15 1 -0.000177752 -0.000213734 -0.000495258 16 1 0.000046955 -0.003637241 0.000489083 ------------------------------------------------------------------- Cartesian Forces: Max 0.030618851 RMS 0.006370626 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000701 at pt 34 Maximum DWI gradient std dev = 0.002867040 at pt 71 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 = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 2.67936 # 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 -0.025585 1.314234 -0.408101 2 1 0 0.059716 1.673333 -1.432470 3 6 0 1.239720 0.783615 0.195599 4 1 0 2.124054 1.147852 -0.357356 5 1 0 1.360518 1.138351 1.236706 6 6 0 -1.216327 1.168737 0.182391 7 1 0 -1.334687 0.930160 1.233230 8 1 0 -2.153303 1.355714 -0.320199 9 6 0 -0.027220 -1.314165 -0.408159 10 1 0 0.057877 -1.673252 -1.432556 11 6 0 1.238626 -0.785159 0.195823 12 1 0 2.122633 -1.150774 -0.356744 13 1 0 1.358591 -1.139772 1.237066 14 6 0 -1.217951 -1.167255 0.182010 15 1 0 -1.336358 -0.928735 1.232854 16 1 0 -2.155004 -1.352958 -0.320915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088834 0.000000 3 C 1.499002 2.198776 0.000000 4 H 2.156665 2.386104 1.104750 0.000000 5 H 2.158148 3.017083 1.106496 1.767515 0.000000 6 C 1.337056 2.119122 2.486094 3.383772 2.784356 7 H 2.134298 3.098809 2.779519 3.813167 2.703237 8 H 2.129938 2.497095 3.479361 4.282566 3.849434 9 C 2.628400 3.159417 2.523954 3.269876 3.262857 10 H 3.159359 3.346586 3.175506 3.658383 4.089859 11 C 2.523966 3.175744 1.568774 2.196934 2.190476 12 H 3.270129 3.659016 2.196925 2.298627 2.891366 13 H 3.262616 4.089873 2.190480 2.891598 2.278125 14 C 2.815628 3.508265 3.137870 4.101175 3.616173 15 H 3.072747 3.977905 3.262548 4.337676 3.397941 16 H 3.414080 3.911390 4.044240 4.956381 4.581670 6 7 8 9 10 6 C 0.000000 7 H 1.084062 0.000000 8 H 1.079575 1.806756 0.000000 9 C 2.815587 3.072560 3.414121 0.000000 10 H 3.508354 3.977864 3.911687 1.088840 0.000000 11 C 3.137624 3.261973 4.044107 1.499002 2.198749 12 H 4.101153 4.337208 4.956557 2.156666 2.386121 13 H 3.615488 3.396819 4.581040 2.158159 3.017174 14 C 2.335993 2.349009 2.737238 1.337058 2.119102 15 H 2.348886 1.858896 2.880639 2.134320 3.098807 16 H 2.737402 2.881130 2.708672 2.129925 2.497033 11 12 13 14 15 11 C 0.000000 12 H 1.104751 0.000000 13 H 1.106494 1.767517 0.000000 14 C 2.486154 3.383790 2.784325 0.000000 15 H 2.779674 3.813233 2.703202 1.084059 0.000000 16 H 3.479387 4.282562 3.849428 1.079577 1.806749 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): 4.4078028 4.1500280 2.4832554 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8732670336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000128 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.579137565416E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.62D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.15D-05 Max=2.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.04D-06 Max=6.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.74D-06 Max=1.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.10D-07 Max=1.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.96D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=2.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000231455 0.001134522 -0.001966850 2 1 0.000474993 0.000087057 -0.000138389 3 6 -0.000642524 -0.002387372 0.000607589 4 1 -0.000026252 -0.000131513 0.000065377 5 1 -0.000113683 0.000159860 -0.000049715 6 6 0.000159019 0.026773102 0.001442844 7 1 -0.000218141 0.000455423 -0.000419013 8 1 0.000153160 0.003552784 0.000463455 9 6 0.000230309 -0.001132408 -0.001974505 10 1 0.000474899 -0.000087378 -0.000138896 11 6 -0.000641649 0.002385229 0.000608273 12 1 -0.000026025 0.000130766 0.000066243 13 1 -0.000115010 -0.000159830 -0.000049409 14 6 0.000128199 -0.026772209 0.001438212 15 1 -0.000217275 -0.000453926 -0.000419307 16 1 0.000148526 -0.003554108 0.000464089 ------------------------------------------------------------------- Cartesian Forces: Max 0.026773102 RMS 0.005568435 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000094 at pt 33 Maximum DWI gradient std dev = 0.002709010 at pt 71 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 = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 2.94737 # 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 -0.025273 1.315634 -0.409993 2 1 0 0.064999 1.674461 -1.434231 3 6 0 1.238932 0.781566 0.196110 4 1 0 2.123734 1.146504 -0.356393 5 1 0 1.358851 1.139915 1.236305 6 6 0 -1.216041 1.194498 0.183778 7 1 0 -1.337521 0.936368 1.229139 8 1 0 -2.151300 1.398066 -0.314930 9 6 0 -0.026910 -1.315563 -0.410059 10 1 0 0.063159 -1.674384 -1.434323 11 6 0 1.237838 -0.783111 0.196336 12 1 0 2.122316 -1.149435 -0.355771 13 1 0 1.356908 -1.141335 1.236669 14 6 0 -1.217694 -1.193016 0.183393 15 1 0 -1.339183 -0.934926 1.228760 16 1 0 -2.153056 -1.395325 -0.315640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089022 0.000000 3 C 1.500268 2.198498 0.000000 4 H 2.156319 2.383037 1.105131 0.000000 5 H 2.158002 3.015220 1.106707 1.766855 0.000000 6 C 1.336101 2.118816 2.489489 3.383517 2.782240 7 H 2.133680 3.099255 2.780148 3.812920 2.704053 8 H 2.129747 2.498241 3.483519 4.282630 3.846314 9 C 2.631198 3.161901 2.523440 3.269545 3.264999 10 H 3.161847 3.348845 3.173711 3.655860 4.090397 11 C 2.523453 3.173950 1.564678 2.194023 2.189569 12 H 3.269808 3.656503 2.194015 2.295939 2.891143 13 H 3.264754 4.090409 2.189573 2.891380 2.281252 14 C 2.840299 3.533331 3.151848 4.114592 3.631773 15 H 3.078456 3.983986 3.264872 4.340145 3.403588 16 H 3.447559 3.949000 4.062798 4.975288 4.601029 6 7 8 9 10 6 C 0.000000 7 H 1.083590 0.000000 8 H 1.079287 1.805423 0.000000 9 C 2.840261 3.078289 3.447589 0.000000 10 H 3.533424 3.983962 3.949280 1.089027 0.000000 11 C 3.151605 3.264317 4.062657 1.500269 2.198473 12 H 4.114579 4.339699 4.975462 2.156320 2.383060 13 H 3.631082 3.402478 4.600385 2.158013 3.015315 14 C 2.387514 2.375335 2.798866 1.336103 2.118797 15 H 2.375204 1.871294 2.912965 2.133700 3.099253 16 H 2.799035 2.913457 2.793392 2.129736 2.498186 11 12 13 14 15 11 C 0.000000 12 H 1.105131 0.000000 13 H 1.106705 1.766856 0.000000 14 C 2.489544 3.383528 2.782200 0.000000 15 H 2.780286 3.812969 2.703992 1.083588 0.000000 16 H 3.483545 4.282625 3.846299 1.079289 1.805416 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): 4.4094056 4.0904742 2.4631422 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6609401210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000101 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.548357958347E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0026 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.98D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.35D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.61D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.76D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.79D-09 Max=2.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000236011 0.001574208 -0.001653532 2 1 0.000387516 0.000091869 -0.000128027 3 6 -0.000896027 -0.001618757 0.000395915 4 1 -0.000025390 -0.000090356 0.000088480 5 1 -0.000154510 0.000094656 -0.000023283 6 6 0.000457343 0.023272283 0.001239462 7 1 -0.000231381 0.000604809 -0.000346162 8 1 0.000243201 0.003350854 0.000431815 9 6 0.000234255 -0.001572610 -0.001660645 10 1 0.000387421 -0.000092152 -0.000128498 11 6 -0.000896300 0.001617451 0.000396643 12 1 -0.000025241 0.000089717 0.000089318 13 1 -0.000155739 -0.000094540 -0.000023030 14 6 0.000430854 -0.023271904 0.001235649 15 1 -0.000230911 -0.000603523 -0.000346470 16 1 0.000238896 -0.003352006 0.000432365 ------------------------------------------------------------------- Cartesian Forces: Max 0.023272283 RMS 0.004849463 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 69 Maximum DWI gradient std dev = 0.002788598 at pt 36 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 = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 3.21540 # 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 -0.024912 1.317678 -0.411797 2 1 0 0.069889 1.675878 -1.436044 3 6 0 1.237782 0.779960 0.196475 4 1 0 2.123360 1.145445 -0.355054 5 1 0 1.356510 1.140902 1.236133 6 6 0 -1.215406 1.219835 0.185147 7 1 0 -1.340740 0.945015 1.225310 8 1 0 -2.148187 1.442753 -0.309550 9 6 0 -0.026551 -1.317606 -0.411871 10 1 0 0.068048 -1.675805 -1.436142 11 6 0 1.236687 -0.781506 0.196701 12 1 0 2.121943 -1.148385 -0.354420 13 1 0 1.354550 -1.142320 1.236501 14 6 0 -1.217088 -1.218353 0.184757 15 1 0 -1.342398 -0.943556 1.224928 16 1 0 -2.150002 -1.440026 -0.310254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089209 0.000000 3 C 1.501177 2.198127 0.000000 4 H 2.155912 2.380471 1.105447 0.000000 5 H 2.157603 3.013656 1.106917 1.766340 0.000000 6 C 1.335362 2.118542 2.492338 3.383003 2.779488 7 H 2.133167 3.099491 2.781100 3.812835 2.704375 8 H 2.129412 2.498640 3.487140 4.282123 3.842285 9 C 2.635285 3.165309 2.523570 3.269857 3.266961 10 H 3.165259 3.351683 3.172459 3.654109 4.090847 11 C 2.523584 3.172698 1.561466 2.191749 2.188705 12 H 3.270129 3.654764 2.191743 2.293830 2.890775 13 H 3.266710 4.090855 2.188709 2.891018 2.283223 14 C 2.865068 3.558073 3.165403 4.127655 3.646215 15 H 3.086717 3.992088 3.268876 4.344162 3.410160 16 H 3.482994 3.988004 4.081934 4.994826 4.620403 6 7 8 9 10 6 C 0.000000 7 H 1.083132 0.000000 8 H 1.079119 1.804304 0.000000 9 C 2.865033 3.086569 3.483015 0.000000 10 H 3.558168 3.992081 3.988271 1.089214 0.000000 11 C 3.165164 3.268339 4.081788 1.501178 2.198105 12 H 4.127650 4.343736 4.995000 2.155914 2.380500 13 H 3.645517 3.409059 4.619745 2.157613 3.013754 14 C 2.438189 2.403789 2.862302 1.335363 2.118526 15 H 2.403651 1.888572 2.949304 2.133184 3.099490 16 H 2.862473 2.949793 2.882779 2.129403 2.498592 11 12 13 14 15 11 C 0.000000 12 H 1.105447 0.000000 13 H 1.106915 1.766341 0.000000 14 C 2.492386 3.383007 2.779437 0.000000 15 H 2.781220 3.812867 2.704287 1.083130 0.000000 16 H 3.487164 4.282116 3.842260 1.079121 1.804297 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): 4.4130993 4.0295584 2.4428550 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4461706210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000085 0.000000 0.000037 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.521204650056E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0025 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.23D-04 Max=1.98D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.85D-05 Max=2.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.78D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.49D-06 Max=1.05D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.90D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.61D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000220297 0.001918347 -0.001377565 2 1 0.000316230 0.000106450 -0.000113138 3 6 -0.001079199 -0.001140019 0.000237719 4 1 -0.000027813 -0.000063457 0.000101400 5 1 -0.000178676 0.000047110 -0.000006367 6 6 0.000674889 0.020169292 0.001046181 7 1 -0.000223846 0.000686045 -0.000280387 8 1 0.000313483 0.003065496 0.000396245 9 6 0.000218092 -0.001917177 -0.001384049 10 1 0.000316120 -0.000106687 -0.000113569 11 6 -0.001080109 0.001139389 0.000238469 12 1 -0.000027714 0.000062915 0.000102201 13 1 -0.000179803 -0.000046927 -0.000006151 14 6 0.000652133 -0.020169321 0.001042989 15 1 -0.000223670 -0.000684970 -0.000280684 16 1 0.000309587 -0.003066487 0.000396706 ------------------------------------------------------------------- Cartesian Forces: Max 0.020169321 RMS 0.004217588 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 68 Maximum DWI gradient std dev = 0.003138725 at pt 72 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 = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 3.48345 # 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 -0.024516 1.320396 -0.413516 2 1 0 0.074458 1.677758 -1.437852 3 6 0 1.236269 0.778645 0.196713 4 1 0 2.122887 1.144572 -0.353401 5 1 0 1.353580 1.141386 1.236140 6 6 0 -1.214434 1.244815 0.186485 7 1 0 -1.344138 0.955792 1.221792 8 1 0 -2.143998 1.488811 -0.304131 9 6 0 -0.026158 -1.320322 -0.413598 10 1 0 0.072614 -1.677688 -1.437956 11 6 0 1.235173 -0.780192 0.196940 12 1 0 2.121472 -1.147519 -0.352755 13 1 0 1.351604 -1.142801 1.236511 14 6 0 -1.216144 -1.243333 0.186092 15 1 0 -1.345795 -0.954318 1.221406 16 1 0 -2.145871 -1.486097 -0.304828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089389 0.000000 3 C 1.501816 2.197729 0.000000 4 H 2.155428 2.378316 1.105721 0.000000 5 H 2.156979 3.012322 1.107137 1.765923 0.000000 6 C 1.334773 2.118290 2.494667 3.382195 2.776179 7 H 2.132738 3.099574 2.782206 3.812760 2.704134 8 H 2.128975 2.498513 3.490184 4.281032 3.837472 9 C 2.640719 3.169811 2.524255 3.270737 3.268841 10 H 3.169766 3.355446 3.171719 3.653085 4.091313 11 C 2.524270 3.171958 1.558837 2.189892 2.187788 12 H 3.271018 3.653751 2.189887 2.292091 2.890213 13 H 3.268582 4.091316 2.187792 2.890462 2.284188 14 C 2.890020 3.582683 3.178496 4.140323 3.659641 15 H 3.097268 4.002073 3.274173 4.349380 3.417428 16 H 3.519711 4.027851 4.101155 5.014487 4.639441 6 7 8 9 10 6 C 0.000000 7 H 1.082690 0.000000 8 H 1.079040 1.803420 0.000000 9 C 2.889988 3.097139 3.519724 0.000000 10 H 3.582782 4.002083 4.028107 1.089393 0.000000 11 C 3.178260 3.273654 4.101005 1.501816 2.197710 12 H 4.140328 4.348974 5.014662 2.155430 2.378353 13 H 3.658936 3.416333 4.638770 2.156989 3.012423 14 C 2.488148 2.434175 2.926746 1.334775 2.118277 15 H 2.434029 1.910110 2.988858 2.132754 3.099573 16 H 2.926917 2.989343 2.974910 2.128966 2.498472 11 12 13 14 15 11 C 0.000000 12 H 1.105722 0.000000 13 H 1.107136 1.765923 0.000000 14 C 2.494709 3.382192 2.776115 0.000000 15 H 2.782309 3.812774 2.704018 1.082688 0.000000 16 H 3.490205 4.281023 3.837435 1.079041 1.803415 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): 4.4188947 3.9676610 2.4224762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2308318048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000081 0.000000 0.000071 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.497360061088E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0024 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.44D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.75D-05 Max=2.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.31D-06 Max=4.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.38D-06 Max=9.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.81D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 19 RMS=2.51D-08 Max=9.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.51D-09 Max=2.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000197420 0.002163740 -0.001142628 2 1 0.000260133 0.000124732 -0.000096421 3 6 -0.001198777 -0.000831465 0.000125900 4 1 -0.000031364 -0.000047811 0.000105507 5 1 -0.000188335 0.000013951 0.000003863 6 6 0.000817591 0.017452408 0.000871734 7 1 -0.000201825 0.000720583 -0.000222185 8 1 0.000359098 0.002730938 0.000357777 9 6 0.000194913 -0.002162901 -0.001148418 10 1 0.000260005 -0.000124924 -0.000096813 11 6 -0.001199996 0.000831356 0.000126689 12 1 -0.000031293 0.000047355 0.000106270 13 1 -0.000189357 -0.000013722 0.000004055 14 6 0.000798004 -0.017452745 0.000868982 15 1 -0.000201869 -0.000719714 -0.000222461 16 1 0.000355652 -0.002731783 0.000358148 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452745 RMS 0.003666554 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 68 Maximum DWI gradient std dev = 0.003683598 at pt 72 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 3.75150 # 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 -0.024090 1.323803 -0.415157 2 1 0 0.078785 1.680216 -1.439617 3 6 0 1.234399 0.777532 0.196845 4 1 0 2.122289 1.143782 -0.351502 5 1 0 1.350162 1.141444 1.236285 6 6 0 -1.213145 1.269518 0.187790 7 1 0 -1.347520 0.968501 1.218633 8 1 0 -2.138832 1.535354 -0.298744 9 6 0 -0.025736 -1.323728 -0.415248 10 1 0 0.076939 -1.680149 -1.439728 11 6 0 1.233301 -0.779079 0.197073 12 1 0 2.120875 -1.146737 -0.350843 13 1 0 1.348167 -1.142855 1.236660 14 6 0 -1.214883 -1.268037 0.187392 15 1 0 -1.349178 -0.967013 1.218242 16 1 0 -2.140765 -1.532652 -0.299437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089556 0.000000 3 C 1.502249 2.197337 0.000000 4 H 2.154855 2.376481 1.105971 0.000000 5 H 2.156174 3.011167 1.107371 1.765575 0.000000 6 C 1.334296 2.118067 2.496519 3.381089 2.772416 7 H 2.132364 3.099544 2.783312 3.812561 2.703278 8 H 2.128483 2.498079 3.492648 4.279399 3.832044 9 C 2.647532 3.175522 2.525449 3.272107 3.270739 10 H 3.175481 3.360365 3.171479 3.652708 4.091887 11 C 2.525464 3.171718 1.556611 2.188293 2.186785 12 H 3.272396 3.653385 2.188290 2.290520 2.889420 13 H 3.270473 4.091885 2.186789 2.889676 2.284300 14 C 2.915251 3.607344 3.191148 4.152589 3.672224 15 H 3.109934 4.013865 3.280482 4.355529 3.425252 16 H 3.557111 4.068038 4.120070 5.033849 4.657876 6 7 8 9 10 6 C 0.000000 7 H 1.082269 0.000000 8 H 1.079018 1.802756 0.000000 9 C 2.915222 3.109822 3.557119 0.000000 10 H 3.607446 4.013890 4.068285 1.089559 0.000000 11 C 3.190914 3.279978 4.119916 1.502250 2.197321 12 H 4.152602 4.355140 5.034027 2.154858 2.376526 13 H 3.671511 3.424161 4.657191 2.156183 3.011272 14 C 2.537556 2.466404 2.991489 1.334297 2.118056 15 H 2.466254 1.935515 3.030947 2.132378 3.099545 16 H 2.991659 3.031426 3.068006 2.128476 2.498045 11 12 13 14 15 11 C 0.000000 12 H 1.105971 0.000000 13 H 1.107370 1.765575 0.000000 14 C 2.496553 3.381079 2.772339 0.000000 15 H 2.783398 3.812558 2.703134 1.082267 0.000000 16 H 3.492666 4.279387 3.831995 1.079019 1.802750 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): 4.4267270 3.9050333 2.4020311 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0158089556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000086 0.000000 0.000102 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.476518596389E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0023 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.42D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.68D-05 Max=2.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.92D-06 Max=3.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.29D-06 Max=8.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.72D-07 Max=8.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.41D-08 Max=9.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=1.76D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000172751 0.002313975 -0.000945911 2 1 0.000215932 0.000139985 -0.000080503 3 6 -0.001261475 -0.000618314 0.000051781 4 1 -0.000034710 -0.000039688 0.000103049 5 1 -0.000186821 -0.000007800 0.000009642 6 6 0.000898995 0.015078882 0.000718807 7 1 -0.000171321 0.000725176 -0.000170494 8 1 0.000379204 0.002376961 0.000316667 9 6 0.000170077 -0.002313376 -0.000950976 10 1 0.000215792 -0.000140128 -0.000080854 11 6 -0.001262807 0.000618589 0.000052647 12 1 -0.000034651 0.000039303 0.000103772 13 1 -0.000187741 0.000008058 0.000009820 14 6 0.000882091 -0.015079452 0.000716352 15 1 -0.000171531 -0.000724500 -0.000170742 16 1 0.000376213 -0.002377671 0.000316944 ------------------------------------------------------------------- Cartesian Forces: Max 0.015079452 RMS 0.003185576 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000549 at pt 68 Maximum DWI gradient std dev = 0.004297852 at pt 36 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.01957 # 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 -0.023638 1.327900 -0.416734 2 1 0 0.082934 1.683274 -1.441338 3 6 0 1.232182 0.776575 0.196894 4 1 0 2.121547 1.142995 -0.349421 5 1 0 1.346350 1.141150 1.236540 6 6 0 -1.211562 1.294025 0.189058 7 1 0 -1.350710 0.983056 1.215890 8 1 0 -2.132843 1.581615 -0.293475 9 6 0 -0.025289 -1.327825 -0.416832 10 1 0 0.081086 -1.683209 -1.441456 11 6 0 1.231082 -0.778121 0.197124 12 1 0 2.120134 -1.145957 -0.348747 13 1 0 1.344338 -1.142555 1.236919 14 6 0 -1.213327 -1.292545 0.188656 15 1 0 -1.352374 -0.981555 1.215495 16 1 0 -2.134836 -1.578925 -0.294164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089707 0.000000 3 C 1.502526 2.196970 0.000000 4 H 2.154191 2.374894 1.106206 0.000000 5 H 2.155240 3.010174 1.107616 1.765278 0.000000 6 C 1.333901 2.117882 2.497939 3.379701 2.768303 7 H 2.132017 3.099436 2.784299 3.812132 2.701769 8 H 2.127983 2.497518 3.494560 4.277306 3.826192 9 C 2.655725 3.182458 2.527131 3.273896 3.272747 10 H 3.182421 3.366483 3.171712 3.652869 4.092623 11 C 2.527146 3.171950 1.554697 2.186853 2.185698 12 H 3.274195 3.653558 2.186850 2.288953 2.888380 13 H 3.272472 4.092616 2.185701 2.888645 2.283706 14 C 2.940848 3.632172 3.203411 4.164464 3.684139 15 H 3.124626 4.027429 3.287628 4.362430 3.433574 16 H 3.594692 4.108096 4.138397 5.052593 4.675524 6 7 8 9 10 6 C 0.000000 7 H 1.081873 0.000000 8 H 1.079030 1.802272 0.000000 9 C 2.940823 3.124531 3.594697 0.000000 10 H 3.632277 4.027467 4.108335 1.089710 0.000000 11 C 3.203180 3.287138 4.138241 1.502526 2.196957 12 H 4.164486 4.362058 5.052774 2.154194 2.374947 13 H 3.683416 3.432484 4.674826 2.155248 3.010283 14 C 2.586571 2.500488 3.055938 1.333902 2.117874 15 H 2.500333 1.964611 3.075055 2.132029 3.099437 16 H 3.056106 3.075526 3.160541 2.127977 2.497491 11 12 13 14 15 11 C 0.000000 12 H 1.106207 0.000000 13 H 1.107615 1.765279 0.000000 14 C 2.497967 3.379682 2.768212 0.000000 15 H 2.784368 3.812111 2.701598 1.081871 0.000000 16 H 3.494575 4.277290 3.826131 1.079031 1.802268 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): 4.4364747 3.8418699 2.3815203 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8013681611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000098 0.000000 0.000128 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.458392027236E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.25D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.61D-05 Max=2.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.60D-06 Max=3.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.64D-07 Max=7.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.33D-08 Max=9.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.34D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000148058 0.002372887 -0.000782274 2 1 0.000179955 0.000146906 -0.000067269 3 6 -0.001274354 -0.000460153 0.000006637 4 1 -0.000037099 -0.000035786 0.000096437 5 1 -0.000177685 -0.000020952 0.000012605 6 6 0.000933146 0.012999291 0.000587193 7 1 -0.000137281 0.000711036 -0.000124204 8 1 0.000376499 0.002027392 0.000273433 9 6 0.000145341 -0.002372444 -0.000786615 10 1 0.000179818 -0.000147000 -0.000067577 11 6 -0.001275691 0.000460691 0.000007621 12 1 -0.000037044 0.000035459 0.000097122 13 1 -0.000178507 0.000021227 0.000012779 14 6 0.000918516 -0.013000034 0.000584924 15 1 -0.000137619 -0.000710537 -0.000124425 16 1 0.000373944 -0.002027984 0.000273615 ------------------------------------------------------------------- Cartesian Forces: Max 0.013000034 RMS 0.002763343 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000538 at pt 68 Maximum DWI gradient std dev = 0.004873832 at pt 36 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.28763 # 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 -0.023162 1.332662 -0.418258 2 1 0 0.086938 1.686835 -1.443050 3 6 0 1.229639 0.775753 0.196884 4 1 0 2.120656 1.142155 -0.347208 5 1 0 1.342227 1.140570 1.236885 6 6 0 -1.209705 1.318400 0.190290 7 1 0 -1.353561 0.999452 1.213635 8 1 0 -2.126211 1.626986 -0.288418 9 6 0 -0.024819 -1.332586 -0.418364 10 1 0 0.085086 -1.686772 -1.443175 11 6 0 1.228536 -0.777297 0.197116 12 1 0 2.119245 -1.145125 -0.346518 13 1 0 1.340196 -1.141969 1.237268 14 6 0 -1.211498 -1.316922 0.189884 15 1 0 -1.355233 -0.997941 1.213235 16 1 0 -2.128261 -1.624307 -0.289106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089844 0.000000 3 C 1.502683 2.196638 0.000000 4 H 2.153438 2.373511 1.106435 0.000000 5 H 2.154225 3.009353 1.107867 1.765022 0.000000 6 C 1.333573 2.117740 2.498981 3.378057 2.763936 7 H 2.131681 3.099275 2.785094 3.811401 2.699580 8 H 2.127510 2.496954 3.495975 4.274855 3.820106 9 C 2.665248 3.190512 2.529285 3.276044 3.274930 10 H 3.190478 3.373607 3.172352 3.653425 4.093530 11 C 2.529300 3.172591 1.553050 2.185512 2.184551 12 H 3.276352 3.654127 2.185510 2.287280 2.887096 13 H 3.274646 4.093517 2.184554 2.887369 2.282540 14 C 2.966862 3.657179 3.215351 4.175976 3.695536 15 H 3.141320 4.042738 3.295531 4.369988 3.442395 16 H 3.632049 4.147571 4.155955 5.070501 4.692279 6 7 8 9 10 6 C 0.000000 7 H 1.081507 0.000000 8 H 1.079060 1.801930 0.000000 9 C 2.966840 3.141238 3.632052 0.000000 10 H 3.657287 4.042789 4.147805 1.089845 0.000000 11 C 3.215122 3.295053 4.155797 1.502684 2.196628 12 H 4.176006 4.369630 5.070687 2.153442 2.373571 13 H 3.694803 3.441303 4.691567 2.154232 3.009466 14 C 2.635322 2.536500 3.119626 1.333574 2.117734 15 H 2.536342 1.997394 3.120835 2.131691 3.099277 16 H 3.119790 3.121298 3.251294 2.127505 2.496934 11 12 13 14 15 11 C 0.000000 12 H 1.106435 0.000000 13 H 1.107866 1.765023 0.000000 14 C 2.499001 3.378030 2.763831 0.000000 15 H 2.785147 3.811364 2.699382 1.081506 0.000000 16 H 3.495986 4.274835 3.820034 1.079061 1.801925 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): 4.4479735 3.7783738 2.3609483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5875428503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000114 0.000000 0.000148 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.442709420618E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0021 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.38D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.32D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.13D-06 Max=7.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.57D-07 Max=7.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.25D-08 Max=9.34D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.25D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000123077 0.002343092 -0.000646779 2 1 0.000149227 0.000142646 -0.000057595 3 6 -0.001244737 -0.000337621 -0.000017004 4 1 -0.000038203 -0.000033657 0.000087746 5 1 -0.000164041 -0.000027940 0.000013879 6 6 0.000932038 0.011170693 0.000475429 7 1 -0.000103394 0.000684732 -0.000082921 8 1 0.000356037 0.001699588 0.000229351 9 6 0.000120428 -0.002342731 -0.000650414 10 1 0.000149108 -0.000142692 -0.000057861 11 6 -0.001246029 0.000338326 -0.000015871 12 1 -0.000038148 0.000033376 0.000088399 13 1 -0.000164774 0.000028224 0.000014056 14 6 0.000919357 -0.011171569 0.000473266 15 1 -0.000103833 -0.000684387 -0.000083121 16 1 0.000353888 -0.001700079 0.000229440 ------------------------------------------------------------------- Cartesian Forces: Max 0.011171569 RMS 0.002390127 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000518 at pt 68 Maximum DWI gradient std dev = 0.005348577 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 4.55570 # 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 -0.022669 1.338022 -0.419744 2 1 0 0.090788 1.690682 -1.444820 3 6 0 1.226795 0.775053 0.196837 4 1 0 2.119618 1.141234 -0.344893 5 1 0 1.337855 1.139763 1.237309 6 6 0 -1.207596 1.342691 0.191490 7 1 0 -1.355955 1.017733 1.211947 8 1 0 -2.119114 1.671028 -0.283675 9 6 0 -0.024331 -1.337945 -0.419858 10 1 0 0.088933 -1.690620 -1.444952 11 6 0 1.225689 -0.776596 0.197072 12 1 0 2.118209 -1.144212 -0.344186 13 1 0 1.335804 -1.141153 1.237697 14 6 0 -1.209417 -1.341215 0.191079 15 1 0 -1.357640 -1.016215 1.211541 16 1 0 -2.121221 -1.668358 -0.284362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089965 0.000000 3 C 1.502753 2.196344 0.000000 4 H 2.152608 2.372316 1.106659 0.000000 5 H 2.153174 3.008738 1.108120 1.764800 0.000000 6 C 1.333297 2.117643 2.499700 3.376188 2.759391 7 H 2.131349 3.099086 2.785666 3.810330 2.696692 8 H 2.127085 2.496460 3.496966 4.272152 3.813958 9 C 2.675967 3.199435 2.531875 3.278486 3.277315 10 H 3.199402 3.381302 3.173286 3.654204 4.094557 11 C 2.531890 3.173527 1.551649 2.184241 2.183370 12 H 3.278803 3.654922 2.184240 2.285447 2.885588 13 H 3.277021 4.094540 2.183374 2.885871 2.280918 14 C 2.993290 3.682268 3.227034 4.187158 3.706541 15 H 3.160011 4.059740 3.304174 4.378173 3.451753 16 H 3.668864 4.186024 4.172651 5.087454 4.708103 6 7 8 9 10 6 C 0.000000 7 H 1.081175 0.000000 8 H 1.079098 1.801691 0.000000 9 C 2.993272 3.159942 3.668866 0.000000 10 H 3.682378 4.059802 4.186253 1.089966 0.000000 11 C 3.226807 3.303706 4.172492 1.502753 2.196337 12 H 4.187197 4.377827 5.087647 2.152612 2.372385 13 H 3.705796 3.450655 4.707377 2.153180 3.008855 14 C 2.683907 2.574545 3.182224 1.333298 2.117639 15 H 2.574385 2.033949 3.168089 2.131358 3.099089 16 H 3.182383 3.168542 3.339386 2.127082 2.496447 11 12 13 14 15 11 C 0.000000 12 H 1.106659 0.000000 13 H 1.108119 1.764800 0.000000 14 C 2.499714 3.376154 2.759272 0.000000 15 H 2.785705 3.810275 2.696467 1.081175 0.000000 16 H 3.496973 4.272128 3.813874 1.079098 1.801686 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): 4.4610246 3.7147975 2.3403427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3744396158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000129 0.000000 0.000164 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.429216227412E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0020 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.51D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=7.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.18D-08 Max=8.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.13D-09 Max=1.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000096279 0.002228426 -0.000535577 2 1 0.000121766 0.000126838 -0.000051457 3 6 -0.001180280 -0.000241967 -0.000024790 4 1 -0.000038006 -0.000031724 0.000078483 5 1 -0.000148282 -0.000030639 0.000014195 6 6 0.000905631 0.009560315 0.000381521 7 1 -0.000072129 0.000649857 -0.000046994 8 1 0.000323877 0.001404542 0.000186305 9 6 0.000093793 -0.002228097 -0.000538553 10 1 0.000121681 -0.000126837 -0.000051680 11 6 -0.001181508 0.000242769 -0.000023480 12 1 -0.000037952 0.000031477 0.000079111 13 1 -0.000148941 0.000030929 0.000014382 14 6 0.000894626 -0.009561291 0.000379402 15 1 -0.000072645 -0.000649648 -0.000047177 16 1 0.000322092 -0.001404950 0.000186307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009561291 RMS 0.002058396 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000497 at pt 68 Maximum DWI gradient std dev = 0.005709309 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 4.82377 # 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 -0.022170 1.343862 -0.421212 2 1 0 0.094445 1.694484 -1.446747 3 6 0 1.223687 0.774468 0.196779 4 1 0 2.118443 1.140232 -0.342489 5 1 0 1.333275 1.138782 1.237810 6 6 0 -1.205255 1.366936 0.192661 7 1 0 -1.357801 1.037959 1.210899 8 1 0 -2.111715 1.713471 -0.279335 9 6 0 -0.023839 -1.343785 -0.421334 10 1 0 0.092588 -1.694421 -1.446886 11 6 0 1.222578 -0.776008 0.197018 12 1 0 2.117037 -1.143217 -0.341762 13 1 0 1.331203 -1.140162 1.238205 14 6 0 -1.207103 -1.365462 0.192245 15 1 0 -1.359503 -1.036436 1.210488 16 1 0 -2.113876 -1.710810 -0.280025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090072 0.000000 3 C 1.502758 2.196087 0.000000 4 H 2.151717 2.371318 1.106880 0.000000 5 H 2.152125 3.008380 1.108368 1.764607 0.000000 6 C 1.333065 2.117585 2.500159 3.374129 2.754727 7 H 2.131027 3.098891 2.786027 3.808904 2.693098 8 H 2.126720 2.496068 3.497617 4.269290 3.807881 9 C 2.687647 3.208822 2.534833 3.281148 3.279886 10 H 3.208791 3.388905 3.174340 3.655002 4.095599 11 C 2.534848 3.174584 1.550476 2.183030 2.182183 12 H 3.281475 3.655738 2.183029 2.283450 2.883895 13 H 3.279582 4.095578 2.182186 2.884188 2.278945 14 C 3.020072 3.707235 3.238528 4.198060 3.717252 15 H 3.180679 4.078331 3.313585 4.386996 3.461700 16 H 3.704887 4.223026 4.188469 5.103417 4.723012 6 7 8 9 10 6 C 0.000000 7 H 1.080881 0.000000 8 H 1.079138 1.801528 0.000000 9 C 3.020056 3.180620 3.704890 0.000000 10 H 3.707346 4.078400 4.223252 1.090073 0.000000 11 C 3.238302 3.313124 4.188309 1.502758 2.196083 12 H 4.198106 4.386660 5.103617 2.151722 2.371396 13 H 3.716493 3.460593 4.722271 2.152131 3.008502 14 C 2.732399 2.614728 3.243539 1.333065 2.117583 15 H 2.614567 2.074395 3.216735 2.131034 3.098895 16 H 3.243693 3.217178 3.424282 2.126718 2.496060 11 12 13 14 15 11 C 0.000000 12 H 1.106880 0.000000 13 H 1.108367 1.764607 0.000000 14 C 2.500166 3.374087 2.754595 0.000000 15 H 2.786052 3.808833 2.692848 1.080881 0.000000 16 H 3.497620 4.269261 3.807786 1.079139 1.801523 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): 4.4754058 3.6514543 2.3197646 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1624260163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000141 0.000000 0.000174 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.417674259980E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0020 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.14D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.46D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.88D-06 Max=3.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=6.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.11D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=1.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000065716 0.002037527 -0.000445710 2 1 0.000096442 0.000101005 -0.000048213 3 6 -0.001089178 -0.000168673 -0.000020736 4 1 -0.000036693 -0.000029157 0.000069588 5 1 -0.000132067 -0.000030379 0.000014013 6 6 0.000862528 0.008143595 0.000303190 7 1 -0.000044810 0.000608697 -0.000017087 8 1 0.000285862 0.001147515 0.000146259 9 6 0.000063478 -0.002037184 -0.000448091 10 1 0.000096404 -0.000100964 -0.000048393 11 6 -0.001090359 0.000169525 -0.000019233 12 1 -0.000036642 0.000028933 0.000070200 13 1 -0.000132667 0.000030676 0.000014214 14 6 0.000852975 -0.008144660 0.000301076 15 1 -0.000045382 -0.000608599 -0.000017261 16 1 0.000284395 -0.001147857 0.000146182 ------------------------------------------------------------------- Cartesian Forces: Max 0.008144660 RMS 0.001762637 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 68 Maximum DWI gradient std dev = 0.005992240 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 5.09184 # 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 -0.021687 1.350007 -0.422688 2 1 0 0.097832 1.697804 -1.448953 3 6 0 1.220359 0.773985 0.196741 4 1 0 2.117142 1.139171 -0.339991 5 1 0 1.328506 1.137677 1.238394 6 6 0 -1.202693 1.391166 0.193810 7 1 0 -1.359032 1.060193 1.210557 8 1 0 -2.104140 1.754200 -0.275473 9 6 0 -0.023363 -1.349930 -0.422816 10 1 0 0.095975 -1.697739 -1.449098 11 6 0 1.219246 -0.775523 0.196985 12 1 0 2.115738 -1.142165 -0.339240 13 1 0 1.326412 -1.139047 1.238798 14 6 0 -1.204571 -1.389695 0.193387 15 1 0 -1.360757 -1.058668 1.210138 16 1 0 -2.106352 -1.751547 -0.276167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 C 1.502722 2.195863 0.000000 4 H 2.150787 2.370545 1.107096 0.000000 5 H 2.151116 3.008344 1.108607 1.764440 0.000000 6 C 1.332869 2.117561 2.500420 3.371906 2.749979 7 H 2.130721 3.098708 2.786216 3.807128 2.688799 8 H 2.126417 2.495779 3.498013 4.266338 3.801967 9 C 2.699937 3.218124 2.538052 3.283937 3.282584 10 H 3.218092 3.395543 3.175286 3.655584 4.096502 11 C 2.538068 3.175536 1.549509 2.181884 2.181010 12 H 3.284277 3.656341 2.181883 2.281337 2.882073 13 H 3.282270 4.096478 2.181014 2.882378 2.276725 14 C 3.047086 3.731780 3.249894 4.208733 3.727752 15 H 3.203271 4.098339 3.323816 4.396496 3.472300 16 H 3.739911 4.258154 4.203446 5.118420 4.737063 6 7 8 9 10 6 C 0.000000 7 H 1.080628 0.000000 8 H 1.079178 1.801420 0.000000 9 C 3.047073 3.203219 3.739915 0.000000 10 H 3.731892 4.098414 4.258377 1.090168 0.000000 11 C 3.249668 3.323357 4.203285 1.502722 2.195862 12 H 4.208788 4.396167 5.118629 2.150791 2.370631 13 H 3.726976 3.471176 4.736304 2.151122 3.008471 14 C 2.780861 2.657150 3.303502 1.332869 2.117561 15 H 2.656989 2.118861 3.266784 2.130727 3.098712 16 H 3.303653 3.267218 3.505747 2.126416 2.495777 11 12 13 14 15 11 C 0.000000 12 H 1.107096 0.000000 13 H 1.108606 1.764440 0.000000 14 C 2.500422 3.371856 2.749834 0.000000 15 H 2.786228 3.807041 2.688524 1.080628 0.000000 16 H 3.498013 4.266306 3.801861 1.079179 1.801416 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): 4.4908858 3.5887072 2.2993109 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9522146132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000150 0.000000 0.000179 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.407862062404E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0019 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.35D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.43D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=2.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.67D-07 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=6.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.05D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.81D-09 Max=1.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000029911 0.001785778 -0.000374478 2 1 0.000072681 0.000067804 -0.000046844 3 6 -0.000980184 -0.000114308 -0.000007860 4 1 -0.000034540 -0.000025704 0.000061565 5 1 -0.000116448 -0.000028112 0.000013615 6 6 0.000810456 0.006900711 0.000238034 7 1 -0.000021739 0.000563334 0.000006213 8 1 0.000246700 0.000929065 0.000110717 9 6 0.000027986 -0.001785400 -0.000376338 10 1 0.000072700 -0.000067726 -0.000046982 11 6 -0.000981341 0.000115184 -0.000006150 12 1 -0.000034496 0.000025495 0.000062170 13 1 -0.000117008 0.000028421 0.000013832 14 6 0.000802162 -0.006901858 0.000235895 15 1 -0.000022347 -0.000563328 0.000006041 16 1 0.000245508 -0.000929356 0.000110571 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901858 RMS 0.001498968 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000444 at pt 68 Maximum DWI gradient std dev = 0.006277665 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 5.35991 # 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 -0.021253 1.356232 -0.424207 2 1 0 0.100842 1.700114 -1.451580 3 6 0 1.216858 0.773592 0.196758 4 1 0 2.115727 1.138093 -0.337376 5 1 0 1.323551 1.136505 1.239072 6 6 0 -1.199917 1.415409 0.194945 7 1 0 -1.359585 1.084512 1.210975 8 1 0 -2.096474 1.793203 -0.272140 9 6 0 -0.022935 -1.356153 -0.424342 10 1 0 0.098988 -1.700045 -1.451731 11 6 0 1.215741 -0.775126 0.197009 12 1 0 2.114325 -1.141097 -0.336598 13 1 0 1.321433 -1.137860 1.239487 14 6 0 -1.201825 -1.413943 0.194513 15 1 0 -1.361337 -1.082988 1.210549 16 1 0 -2.098735 -1.790559 -0.272844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090255 0.000000 3 C 1.502660 2.195667 0.000000 4 H 2.149839 2.370038 1.107305 0.000000 5 H 2.150181 3.008701 1.108832 1.764294 0.000000 6 C 1.332704 2.117564 2.500547 3.369535 2.745156 7 H 2.130443 3.098550 2.786282 3.805004 2.683787 8 H 2.126172 2.495584 3.498234 4.263339 3.796259 9 C 2.712385 3.226656 2.541390 3.286746 3.285318 10 H 3.226622 3.400160 3.175851 3.655688 4.097071 11 C 2.541407 3.176107 1.548718 2.180814 2.179874 12 H 3.287099 3.656471 2.180814 2.279191 2.880196 13 H 3.284993 4.097045 2.179878 2.880514 2.274365 14 C 3.074155 3.755518 3.261187 4.219235 3.738103 15 H 3.227700 4.119534 3.334930 4.406728 3.483617 16 H 3.773743 4.290963 4.217648 5.132530 4.750330 6 7 8 9 10 6 C 0.000000 7 H 1.080419 0.000000 8 H 1.079217 1.801355 0.000000 9 C 3.074143 3.227653 3.773748 0.000000 10 H 3.755629 4.119612 4.291185 1.090255 0.000000 11 C 3.260959 3.334469 4.217485 1.502660 2.195668 12 H 4.219297 4.406402 5.132748 2.149844 2.370133 13 H 3.737306 3.482471 4.749550 2.150187 3.008834 14 C 2.829352 2.701918 3.362134 1.332705 2.117567 15 H 2.701758 2.167501 3.318323 2.130448 3.098555 16 H 3.362280 3.318750 3.583763 2.126172 2.495587 11 12 13 14 15 11 C 0.000000 12 H 1.107306 0.000000 13 H 1.108831 1.764294 0.000000 14 C 2.500543 3.369477 2.744999 0.000000 15 H 2.786283 3.804901 2.683487 1.080419 0.000000 16 H 3.498231 4.263302 3.796144 1.079218 1.801351 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): 4.5072423 3.5269488 2.2791142 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7448891004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000153 0.000000 0.000180 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.399574472472E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0019 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.35D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.55D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.24D-07 Max=5.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=6.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.00D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.70D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000011500 0.001494535 -0.000318972 2 1 0.000050219 0.000030370 -0.000046083 3 6 -0.000862096 -0.000075436 0.000011191 4 1 -0.000031828 -0.000021491 0.000054632 5 1 -0.000102035 -0.000024571 0.000013178 6 6 0.000756169 0.005814105 0.000183528 7 1 -0.000002427 0.000516039 0.000022757 8 1 0.000209474 0.000746437 0.000080420 9 6 -0.000013072 -0.001494102 -0.000320390 10 1 0.000050301 -0.000030261 -0.000046182 11 6 -0.000863267 0.000076323 0.000013117 12 1 -0.000031795 0.000021288 0.000055244 13 1 -0.000102574 0.000024896 0.000013415 14 6 0.000748972 -0.005815333 0.000181348 15 1 -0.000003056 -0.000516108 0.000022579 16 1 0.000208515 -0.000746691 0.000080217 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815333 RMS 0.001264775 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000412 at pt 68 Maximum DWI gradient std dev = 0.006687417 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 5.62798 # 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 -0.020911 1.362270 -0.425815 2 1 0 0.103335 1.700808 -1.454789 3 6 0 1.213233 0.773272 0.196874 4 1 0 2.114209 1.137052 -0.334608 5 1 0 1.318393 1.135320 1.239864 6 6 0 -1.196921 1.439685 0.196072 7 1 0 -1.359381 1.111027 1.212211 8 1 0 -2.088774 1.830512 -0.269376 9 6 0 -0.022599 -1.362189 -0.425955 10 1 0 0.101487 -1.700733 -1.454946 11 6 0 1.212110 -0.774802 0.197135 12 1 0 2.112810 -1.140067 -0.333797 13 1 0 1.316245 -1.136657 1.240294 14 6 0 -1.198859 -1.438225 0.195630 15 1 0 -1.361168 -1.109508 1.211774 16 1 0 -2.091083 -1.827877 -0.270092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090336 0.000000 3 C 1.502588 2.195493 0.000000 4 H 2.148902 2.369861 1.107505 0.000000 5 H 2.149355 3.009535 1.109038 1.764168 0.000000 6 C 1.332567 2.117591 2.500590 3.367015 2.740245 7 H 2.130200 3.098430 2.786275 3.802519 2.678027 8 H 2.125978 2.495470 3.498342 4.260306 3.790763 9 C 2.724460 3.233622 2.544679 3.289453 3.287973 10 H 3.233586 3.401542 3.175719 3.655028 4.097080 11 C 2.544697 3.175985 1.548075 2.179844 2.178795 12 H 3.289821 3.655843 2.179843 2.277120 2.878350 13 H 3.287635 4.097052 2.178799 2.878683 2.271979 14 C 3.101052 3.777979 3.272447 4.229613 3.748349 15 H 3.253870 4.141643 3.347002 4.417756 3.495724 16 H 3.806166 4.320949 4.231139 5.145818 4.762881 6 7 8 9 10 6 C 0.000000 7 H 1.080253 0.000000 8 H 1.079254 1.801325 0.000000 9 C 3.101040 3.253824 3.806171 0.000000 10 H 3.778088 4.141721 4.321170 1.090336 0.000000 11 C 3.272214 3.346535 4.230972 1.502587 2.195495 12 H 4.229681 4.417428 5.146047 2.148907 2.369966 13 H 3.747525 3.494545 4.762074 2.149361 3.009674 14 C 2.877911 2.749161 3.419476 1.332568 2.117596 15 H 2.749002 2.220535 3.371488 2.130204 3.098435 16 H 3.419620 3.371908 3.658390 2.125979 2.495477 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.109038 1.764168 0.000000 14 C 2.500580 3.366948 2.740076 0.000000 15 H 2.786266 3.802400 2.677702 1.080253 0.000000 16 H 3.498335 4.260264 3.790638 1.079254 1.801321 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): 4.5242777 3.4665874 2.2593421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5419087649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000152 0.000000 0.000177 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.392620806854E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0019 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.36D-05 Max=2.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=4.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=5.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.62D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000057734 0.001188024 -0.000275859 2 1 0.000028951 -0.000008169 -0.000044429 3 6 -0.000742910 -0.000048514 0.000033777 4 1 -0.000028806 -0.000016856 0.000048824 5 1 -0.000089121 -0.000020383 0.000012794 6 6 0.000705071 0.004867841 0.000137215 7 1 0.000014069 0.000469102 0.000032657 8 1 0.000175695 0.000595140 0.000055394 9 6 -0.000058943 -0.001187526 -0.000276910 10 1 0.000029097 0.000008308 -0.000044490 11 6 -0.000744131 0.000049404 0.000035931 12 1 -0.000028789 0.000016653 0.000049454 13 1 -0.000089655 0.000020729 0.000013051 14 6 0.000698836 -0.004869154 0.000134979 15 1 0.000013433 -0.000469232 0.000032467 16 1 0.000174934 -0.000595369 0.000055146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004869154 RMS 0.001058400 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 68 Maximum DWI gradient std dev = 0.007398315 at pt 36 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 5.89604 # 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 -0.020712 1.367833 -0.427560 2 1 0 0.105135 1.699223 -1.458747 3 6 0 1.209527 0.773011 0.197141 4 1 0 2.112597 1.136109 -0.331635 5 1 0 1.313000 1.134181 1.240798 6 6 0 -1.193687 1.463995 0.197198 7 1 0 -1.358306 1.139887 1.214322 8 1 0 -2.081085 1.866123 -0.267212 9 6 0 -0.022406 -1.367751 -0.427705 10 1 0 0.103299 -1.699140 -1.458908 11 6 0 1.208398 -0.774536 0.197414 12 1 0 2.111200 -1.139139 -0.330783 13 1 0 1.310817 -1.135495 1.241247 14 6 0 -1.195657 -1.462541 0.196744 15 1 0 -1.360134 -1.138378 1.213873 16 1 0 -2.083438 -1.863499 -0.267946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090414 0.000000 3 C 1.502516 2.195340 0.000000 4 H 2.148000 2.370102 1.107691 0.000000 5 H 2.148674 3.010939 1.109221 1.764059 0.000000 6 C 1.332456 2.117645 2.500579 3.364325 2.735206 7 H 2.129999 3.098356 2.786221 3.799627 2.671443 8 H 2.125827 2.495430 3.498378 4.257234 3.785452 9 C 2.735585 3.238154 2.547735 3.291927 3.290422 10 H 3.238114 3.398364 3.174550 3.653308 4.096278 11 C 2.547755 3.174830 1.547548 2.178999 2.177796 12 H 3.292313 3.654162 2.178999 2.275249 2.876626 13 H 3.290068 4.096250 2.177800 2.876977 2.269678 14 C 3.127502 3.798613 3.283688 4.239895 3.758507 15 H 3.281684 4.164359 3.360106 4.429644 3.508689 16 H 3.836903 4.347511 4.243951 5.158335 4.774745 6 7 8 9 10 6 C 0.000000 7 H 1.080133 0.000000 8 H 1.079287 1.801325 0.000000 9 C 3.127489 3.281636 3.836908 0.000000 10 H 3.798720 4.164435 4.347732 1.090413 0.000000 11 C 3.283448 3.359626 4.243779 1.502516 2.195344 12 H 4.239970 4.429309 5.158575 2.148006 2.370218 13 H 3.757649 3.507465 4.773904 2.148680 3.011085 14 C 2.926537 2.799027 3.475521 1.332456 2.117651 15 H 2.798870 2.278266 3.426428 2.130002 3.098363 16 H 3.475663 3.426845 3.729623 2.125828 2.495441 11 12 13 14 15 11 C 0.000000 12 H 1.107691 0.000000 13 H 1.109220 1.764059 0.000000 14 C 2.500566 3.364249 2.735024 0.000000 15 H 2.786203 3.799490 2.671094 1.080133 0.000000 16 H 3.498369 4.257186 3.785317 1.079287 1.801321 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): 4.5418256 3.4080453 2.2401961 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3451122029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000145 0.000000 0.000172 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.386822137909E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.37D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.33D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.33D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.54D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=5.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=7.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.55D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000107048 0.000889621 -0.000241467 2 1 0.000008874 -0.000045014 -0.000040119 3 6 -0.000629051 -0.000030294 0.000057109 4 1 -0.000025683 -0.000012188 0.000044024 5 1 -0.000077756 -0.000016048 0.000012463 6 6 0.000660767 0.004047989 0.000097012 7 1 0.000028747 0.000424613 0.000035861 8 1 0.000145709 0.000470459 0.000035234 9 6 -0.000107904 -0.000889051 -0.000242220 10 1 0.000009081 0.000045179 -0.000040142 11 6 -0.000630356 0.000031187 0.000059509 12 1 -0.000025684 0.000011978 0.000044684 13 1 -0.000078302 0.000016420 0.000012741 14 6 0.000655375 -0.004049392 0.000094708 15 1 0.000028113 -0.000424793 0.000035653 16 1 0.000145116 -0.000470669 0.000034951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049392 RMS 0.000878807 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000342 at pt 68 Maximum DWI gradient std dev = 0.008688758 at pt 72 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 = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 6.16408 # 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 -0.020716 1.372630 -0.429494 2 1 0 0.106036 1.694680 -1.463604 3 6 0 1.205787 0.772796 0.197610 4 1 0 2.110900 1.135330 -0.328402 5 1 0 1.307340 1.133143 1.241903 6 6 0 -1.190189 1.488300 0.198322 7 1 0 -1.356204 1.171271 1.217367 8 1 0 -2.073459 1.899951 -0.265682 9 6 0 -0.022413 -1.372544 -0.429643 10 1 0 0.104220 -1.694584 -1.463769 11 6 0 1.204648 -0.774316 0.197900 12 1 0 2.109504 -1.138378 -0.327498 13 1 0 1.305114 -1.134428 1.242378 14 6 0 -1.192193 -1.486855 0.197852 15 1 0 -1.358083 -1.169776 1.216902 16 1 0 -2.075854 -1.897339 -0.266440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090489 0.000000 3 C 1.502454 2.195211 0.000000 4 H 2.147164 2.370872 1.107858 0.000000 5 H 2.148174 3.013008 1.109374 1.763964 0.000000 6 C 1.332366 2.117732 2.500529 3.361430 2.729991 7 H 2.129842 3.098339 2.786123 3.796249 2.663930 8 H 2.125713 2.495466 3.498366 4.254108 3.780292 9 C 2.745174 3.239358 2.550374 3.294041 3.292534 10 H 3.239311 3.389265 3.172002 3.650238 4.094411 11 C 2.550395 3.172300 1.547113 2.178309 2.176899 12 H 3.294450 3.651142 2.178309 2.273708 2.875116 13 H 3.292160 4.094384 2.176904 2.875489 2.267572 14 C 3.153185 3.816805 3.294895 4.250084 3.768568 15 H 3.311042 4.187346 3.374310 4.442445 3.522576 16 H 3.865602 4.369949 4.256070 5.170089 4.785909 6 7 8 9 10 6 C 0.000000 7 H 1.080056 0.000000 8 H 1.079315 1.801350 0.000000 9 C 3.153168 3.310987 3.865604 0.000000 10 H 3.816908 4.187416 4.370170 1.090487 0.000000 11 C 3.294643 3.373809 4.255889 1.502453 2.195217 12 H 4.250164 4.442096 5.170343 2.147170 2.371001 13 H 3.767664 3.521291 4.785024 2.148181 3.013163 14 C 2.975156 2.851657 3.530149 1.332367 2.117740 15 H 2.851501 2.341048 3.483251 2.129845 3.098346 16 H 3.530291 3.483669 3.797291 2.125715 2.495481 11 12 13 14 15 11 C 0.000000 12 H 1.107858 0.000000 13 H 1.109373 1.763964 0.000000 14 C 2.500512 3.361344 2.729796 0.000000 15 H 2.786098 3.796092 2.663553 1.080057 0.000000 16 H 3.498354 4.254054 3.780147 1.079315 1.801346 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): 4.5597477 3.3517653 2.2219056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1566907272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000133 0.000000 0.000166 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.382008703045E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.38D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.24D-07 Max=4.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=5.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=7.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000157157 0.000618912 -0.000212082 2 1 -0.000009915 -0.000077884 -0.000031201 3 6 -0.000525025 -0.000018086 0.000078351 4 1 -0.000022641 -0.000007848 0.000039980 5 1 -0.000067812 -0.000011945 0.000012097 6 6 0.000624851 0.003343549 0.000061393 7 1 0.000042336 0.000384208 0.000031897 8 1 0.000119374 0.000368399 0.000019446 9 6 -0.000157696 -0.000618265 -0.000212595 10 1 -0.000009653 0.000078075 -0.000031188 11 6 -0.000526444 0.000018979 0.000081016 12 1 -0.000022664 0.000007628 0.000040683 13 1 -0.000068384 0.000012350 0.000012396 14 6 0.000620198 -0.003345047 0.000059008 15 1 0.000041710 -0.000384433 0.000031665 16 1 0.000118923 -0.000368593 0.000019132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003345047 RMS 0.000725323 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000309 at pt 69 Maximum DWI gradient std dev = 0.011039835 at pt 72 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 = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 6.43209 # 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 -0.020979 1.376387 -0.431649 2 1 0 0.105823 1.686564 -1.469454 3 6 0 1.202056 0.772618 0.198330 4 1 0 2.109126 1.134772 -0.324869 5 1 0 1.301400 1.132258 1.243205 6 6 0 -1.186406 1.512514 0.199432 7 1 0 -1.352897 1.205331 1.221374 8 1 0 -2.065965 1.931816 -0.264822 9 6 0 -0.022679 -1.376297 -0.431802 10 1 0 0.104035 -1.686452 -1.469621 11 6 0 1.200905 -0.774130 0.198642 12 1 0 2.107731 -1.137844 -0.323897 13 1 0 1.299119 -1.133503 1.243715 14 6 0 -1.188445 -1.511081 0.198943 15 1 0 -1.354835 -1.203856 1.220889 16 1 0 -2.068399 -1.929219 -0.265613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090562 0.000000 3 C 1.502406 2.195114 0.000000 4 H 2.146422 2.372292 1.108002 0.000000 5 H 2.147888 3.015821 1.109493 1.763883 0.000000 6 C 1.332296 2.117860 2.500439 3.358290 2.724562 7 H 2.129730 3.098387 2.785973 3.792288 2.655393 8 H 2.125629 2.495586 3.498315 4.250914 3.775260 9 C 2.752684 3.236410 2.552426 3.295678 3.294189 10 H 3.236355 3.373017 3.167765 3.645566 4.091239 11 C 2.552448 3.168086 1.546749 2.177805 2.176127 12 H 3.296115 3.646535 2.177805 2.272617 2.873907 13 H 3.293790 4.091213 2.176132 2.874307 2.265762 14 C 3.177750 3.831920 3.306022 4.260152 3.778499 15 H 3.341812 4.210226 3.389657 4.456184 3.537445 16 H 3.891853 4.387524 4.267440 5.181048 4.796323 6 7 8 9 10 6 C 0.000000 7 H 1.080021 0.000000 8 H 1.079338 1.801396 0.000000 9 C 3.177726 3.341747 3.891852 0.000000 10 H 3.832018 4.210287 4.387745 1.090561 0.000000 11 C 3.305752 3.389123 4.267246 1.502406 2.195121 12 H 4.260236 4.455814 5.181317 2.146428 2.372436 13 H 3.777535 3.536076 4.795379 2.147896 3.015986 14 C 3.023596 2.907113 3.583108 1.332297 2.117869 15 H 2.906959 2.409188 3.541961 2.129733 3.098395 16 H 3.583254 3.542383 3.861036 2.125632 2.495604 11 12 13 14 15 11 C 0.000000 12 H 1.108002 0.000000 13 H 1.109492 1.763883 0.000000 14 C 2.500418 3.358191 2.724351 0.000000 15 H 2.785940 3.792109 2.654984 1.080022 0.000000 16 H 3.498301 4.250851 3.775104 1.079338 1.801392 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): 4.5779235 3.2982015 2.2047067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9790474677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000116 0.000000 0.000158 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.378018546313E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.29D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.20D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.98D-07 Max=3.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=5.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.85D-08 Max=7.97D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.43D-09 Max=1.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000205444 0.000390135 -0.000184500 2 1 -0.000027183 -0.000105100 -0.000015923 3 6 -0.000433630 -0.000009859 0.000094895 4 1 -0.000019840 -0.000004121 0.000036353 5 1 -0.000059060 -0.000008324 0.000011559 6 6 0.000597000 0.002746788 0.000029632 7 1 0.000055134 0.000349016 0.000019967 8 1 0.000096590 0.000285963 0.000007677 9 6 -0.000205714 -0.000389412 -0.000184817 10 1 -0.000026874 0.000105318 -0.000015871 11 6 -0.000435187 0.000010753 0.000097853 12 1 -0.000019888 0.000003885 0.000037114 13 1 -0.000059672 0.000008766 0.000011880 14 6 0.000592988 -0.002748382 0.000027141 15 1 0.000054519 -0.000349281 0.000019704 16 1 0.000096260 -0.000286145 0.000007336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748382 RMS 0.000597372 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000283 at pt 69 Maximum DWI gradient std dev = 0.015244413 at pt 72 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 = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 6.70007 # 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 -0.021553 1.378894 -0.434027 2 1 0 0.104305 1.674453 -1.476280 3 6 0 1.198384 0.772470 0.199329 4 1 0 2.107281 1.134481 -0.321036 5 1 0 1.295210 1.131567 1.244714 6 6 0 -1.182328 1.536507 0.200504 7 1 0 -1.348232 1.242119 1.226301 8 1 0 -2.058691 1.961498 -0.264664 9 6 0 -0.023254 -1.378798 -0.434182 10 1 0 0.102557 -1.674318 -1.476449 11 6 0 1.197218 -0.773973 0.199671 12 1 0 2.105887 -1.137584 -0.319977 13 1 0 1.292858 -1.132761 1.245271 14 6 0 -1.184405 -1.535088 0.199990 15 1 0 -1.350242 -1.240672 1.225791 16 1 0 -2.061160 -1.958919 -0.265498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090636 0.000000 3 C 1.502377 2.195050 0.000000 4 H 2.145796 2.374463 1.108118 0.000000 5 H 2.147838 3.019402 1.109575 1.763814 0.000000 6 C 1.332242 2.118032 2.500309 3.354871 2.718924 7 H 2.129665 3.098503 2.785767 3.787666 2.645817 8 H 2.125569 2.495788 3.498231 4.247642 3.770367 9 C 2.757692 3.228712 2.553759 3.296749 3.295295 10 H 3.228645 3.348771 3.161620 3.639128 4.086581 11 C 2.553783 3.161970 1.546443 2.177510 2.175500 12 H 3.297222 3.640181 2.177509 2.272066 2.873065 13 H 3.294864 4.086557 2.175506 2.873498 2.264330 14 C 3.200858 3.843411 3.317002 4.270043 3.788270 15 H 3.373801 4.232593 3.406150 4.470849 3.553350 16 H 3.915276 4.399616 4.277987 5.191157 4.805940 6 7 8 9 10 6 C 0.000000 7 H 1.080022 0.000000 8 H 1.079357 1.801454 0.000000 9 C 3.200826 3.373719 3.915268 0.000000 10 H 3.843501 4.232642 4.399838 1.090634 0.000000 11 C 3.316709 3.405571 4.277774 1.502376 2.195059 12 H 4.270132 4.470448 5.191443 2.145802 2.374625 13 H 3.787226 3.551869 4.804917 2.147846 3.019579 14 C 3.071596 2.965305 3.634061 1.332243 2.118042 15 H 2.965153 2.482792 3.602396 2.129668 3.098512 16 H 3.634213 3.602829 3.920418 2.125572 2.495810 11 12 13 14 15 11 C 0.000000 12 H 1.108119 0.000000 13 H 1.109574 1.763814 0.000000 14 C 2.500284 3.354757 2.718696 0.000000 15 H 2.785728 3.787460 2.645373 1.080023 0.000000 16 H 3.498214 4.247568 3.770198 1.079357 1.801451 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): 4.5962485 3.2477642 2.1887970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8144295243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000095 0.000000 0.000148 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.374698309620E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.41D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.15D-06 Max=2.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.75D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.16D-07 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.82D-08 Max=8.05D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.38D-09 Max=9.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000249081 0.000211476 -0.000156729 2 1 -0.000042524 -0.000125596 0.000006447 3 6 -0.000356438 -0.000004163 0.000104871 4 1 -0.000017405 -0.000001191 0.000032838 5 1 -0.000051299 -0.000005314 0.000010743 6 6 0.000575432 0.002252545 0.000001883 7 1 0.000067022 0.000319542 -0.000000344 8 1 0.000077528 0.000220868 -0.000000260 9 6 -0.000249138 -0.000210683 -0.000156882 10 1 -0.000042177 0.000125838 0.000006539 11 6 -0.000358157 0.000005062 0.000108158 12 1 -0.000017484 0.000000935 0.000033671 13 1 -0.000051962 0.000005799 0.000011085 14 6 0.000571962 -0.002254238 -0.000000747 15 1 0.000066419 -0.000319842 -0.000000646 16 1 0.000077301 -0.000221039 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254238 RMS 0.000494152 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000265 at pt 70 Maximum DWI gradient std dev = 0.022347680 at pt 73 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 = 0.26796 NET REACTION COORDINATE UP TO THIS POINT = 6.96802 # OF POINTS ALONG THE PATH = 26 # 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 -0.022468 1.380056 -0.436581 2 1 0 0.101367 1.658264 -1.483914 3 6 0 1.194818 0.772345 0.200606 4 1 0 2.105369 1.134475 -0.316967 5 1 0 1.288862 1.131097 1.246410 6 6 0 -1.177969 1.560136 0.201497 7 1 0 -1.342142 1.281515 1.231995 8 1 0 -2.051719 1.988843 -0.265214 9 6 0 -0.024166 -1.379953 -0.436736 10 1 0 0.099672 -1.658102 -1.484083 11 6 0 1.193631 -0.773837 0.200989 12 1 0 2.103973 -1.137618 -0.315795 13 1 0 1.286417 -1.132225 1.247029 14 6 0 -1.180085 -1.558735 0.200952 15 1 0 -1.344236 -1.280104 1.231452 16 1 0 -2.054218 -1.986285 -0.266103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090708 0.000000 3 C 1.502366 2.195016 0.000000 4 H 2.145299 2.377424 1.108207 0.000000 5 H 2.148028 3.023693 1.109618 1.763758 0.000000 6 C 1.332199 2.118241 2.500146 3.351164 2.713148 7 H 2.129647 3.098681 2.785531 3.782358 2.635340 8 H 2.125523 2.496056 3.498122 4.244291 3.765663 9 C 2.760010 3.216070 2.554313 3.297212 3.295815 10 H 3.215989 3.316367 3.153505 3.630904 4.080367 11 C 2.554339 3.153895 1.546182 2.177429 2.175028 12 H 3.297730 3.632065 2.177428 2.272094 2.872622 13 H 3.295342 4.080346 2.175035 2.873098 2.263323 14 C 3.222269 3.850971 3.327776 4.279699 3.797877 15 H 3.406736 4.254056 3.423738 4.486375 3.570338 16 H 3.935648 4.405945 4.287667 5.200374 4.814764 6 7 8 9 10 6 C 0.000000 7 H 1.080050 0.000000 8 H 1.079375 1.801513 0.000000 9 C 3.222224 3.406631 3.935630 0.000000 10 H 3.851052 4.254087 4.406170 1.090705 0.000000 11 C 3.327449 3.423097 4.287429 1.502365 2.195026 12 H 4.279791 4.485930 5.200683 2.145304 2.377609 13 H 3.796728 3.568710 4.813637 2.148036 3.023885 14 C 3.118871 3.025942 3.682712 1.332200 2.118253 15 H 3.025791 2.561619 3.664227 2.129649 3.098690 16 H 3.682874 3.664678 3.975129 2.125527 2.496081 11 12 13 14 15 11 C 0.000000 12 H 1.108208 0.000000 13 H 1.109617 1.763758 0.000000 14 C 2.500119 3.351030 2.712898 0.000000 15 H 2.785486 3.782118 2.634852 1.080051 0.000000 16 H 3.498104 4.244203 3.765478 1.079374 1.801509 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): 4.6146567 3.2007012 2.1742678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6643124163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000073 0.000000 0.000135 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.371906573756E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.43D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.97D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.11D-06 Max=2.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.54D-07 Max=4.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.13D-07 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=8.12D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=9.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000285378 0.000084619 -0.000128380 2 1 -0.000055396 -0.000138892 0.000034620 3 6 -0.000294144 -0.000000036 0.000107743 4 1 -0.000015405 0.000000880 0.000029279 5 1 -0.000044454 -0.000002948 0.000009656 6 6 0.000557723 0.001856233 -0.000021118 7 1 0.000077563 0.000295413 -0.000027956 8 1 0.000062506 0.000171078 -0.000004597 9 6 -0.000285279 -0.000083770 -0.000128391 10 1 -0.000055020 0.000139155 0.000034754 11 6 -0.000296047 0.000000951 0.000111405 12 1 -0.000015519 -0.000001158 0.000030202 13 1 -0.000045180 0.000003484 0.000010020 14 6 0.000554695 -0.001858023 -0.000023936 15 1 0.000076971 -0.000295744 -0.000028306 16 1 0.000062365 -0.000171242 -0.000004994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858023 RMS 0.000414178 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 47 Maximum DWI gradient std dev = 0.033157588 at pt 72 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 = 0.26796 NET REACTION COORDINATE UP TO THIS POINT = 7.23598 # OF POINTS ALONG THE PATH = 27 # 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 -0.023723 1.379939 -0.439218 2 1 0 0.097016 1.638356 -1.492040 3 6 0 1.191390 0.772241 0.202124 4 1 0 2.103383 1.134733 -0.312782 5 1 0 1.282490 1.130848 1.248246 6 6 0 -1.173363 1.583299 0.202365 7 1 0 -1.334679 1.323201 1.238183 8 1 0 -2.045093 2.013887 -0.266432 9 6 0 -0.025417 -1.379828 -0.439373 10 1 0 0.095388 -1.638159 -1.492206 11 6 0 1.190178 -0.773719 0.202559 12 1 0 2.101986 -1.137930 -0.311463 13 1 0 1.279928 -1.131891 1.248945 14 6 0 -1.175520 -1.581920 0.201781 15 1 0 -1.336871 -1.321836 1.237598 16 1 0 -2.047617 -2.011356 -0.267391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090776 0.000000 3 C 1.502371 2.194995 0.000000 4 H 2.144923 2.381133 1.108269 0.000000 5 H 2.148435 3.028544 1.109625 1.763714 0.000000 6 C 1.332162 2.118467 2.499975 3.347186 2.707359 7 H 2.129671 3.098902 2.785319 3.776411 2.624247 8 H 2.125484 2.496352 3.498008 4.240862 3.761226 9 C 2.759768 3.198833 2.554121 3.297094 3.295781 10 H 3.198733 3.276516 3.143566 3.621052 4.072676 11 C 2.554149 3.144006 1.545960 2.177547 2.174709 12 H 3.297670 3.622351 2.177546 2.272664 2.872563 13 H 3.295253 4.072659 2.174716 2.873092 2.262741 14 C 3.241933 3.854680 3.338314 4.289078 3.807363 15 H 3.440299 4.274306 3.442306 4.502639 3.588429 16 H 3.953043 4.406769 4.296513 5.208717 4.822884 6 7 8 9 10 6 C 0.000000 7 H 1.080090 0.000000 8 H 1.079393 1.801556 0.000000 9 C 3.241872 3.440164 3.953012 0.000000 10 H 3.854750 4.274316 4.406997 1.090773 0.000000 11 C 3.337943 3.441583 4.296240 1.502370 2.195006 12 H 4.289174 4.502136 5.209054 2.144928 2.381348 13 H 3.806078 3.586608 4.821623 2.148445 3.028755 14 C 3.165221 3.088558 3.728969 1.332163 2.118481 15 H 3.088406 2.645038 3.727027 2.129673 3.098913 16 H 3.729147 3.727506 4.025244 2.125488 2.496381 11 12 13 14 15 11 C 0.000000 12 H 1.108270 0.000000 13 H 1.109625 1.763715 0.000000 14 C 2.499944 3.347027 2.707084 0.000000 15 H 2.785268 3.776129 2.623708 1.080091 0.000000 16 H 3.497987 4.240756 3.761022 1.079393 1.801552 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): 4.6331698 3.1569575 2.1610432 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5287657439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000052 0.000000 0.000119 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.369518920797E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.08D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.36D-07 Max=4.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.10D-07 Max=4.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=8.18D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=9.18D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000312587 0.000004878 -0.000100283 2 1 -0.000065293 -0.000145102 0.000065020 3 6 -0.000246484 0.000003048 0.000104552 4 1 -0.000013844 0.000002151 0.000025723 5 1 -0.000038560 -0.000001187 0.000008433 6 6 0.000541880 0.001551034 -0.000038864 7 1 0.000086180 0.000275302 -0.000059612 8 1 0.000051612 0.000134476 -0.000005922 9 6 -0.000312379 -0.000003991 -0.000100161 10 1 -0.000064894 0.000145376 0.000065194 11 6 -0.000248602 -0.000002098 0.000108645 12 1 -0.000013997 -0.000002456 0.000026751 13 1 -0.000039360 0.000001783 0.000008825 14 6 0.000539191 -0.001552919 -0.000041930 15 1 0.000085594 -0.000275656 -0.000060014 16 1 0.000051543 -0.000134638 -0.000006356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552919 RMS 0.000354877 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000253 at pt 71 Maximum DWI gradient std dev = 0.047441125 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 7.50397 # 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 -0.025292 1.378766 -0.441827 2 1 0 0.091380 1.615474 -1.500261 3 6 0 1.188106 0.772153 0.203817 4 1 0 2.101311 1.135205 -0.308626 5 1 0 1.276232 1.130795 1.250158 6 6 0 -1.168552 1.605991 0.203064 7 1 0 -1.326002 1.366714 1.244520 8 1 0 -2.038795 2.036921 -0.268224 9 6 0 -0.026977 -1.378644 -0.441981 10 1 0 0.089835 -1.615237 -1.500422 11 6 0 1.186860 -0.773615 0.204319 12 1 0 2.099911 -1.138468 -0.307122 13 1 0 1.273521 -1.131732 1.250960 14 6 0 -1.170753 -1.604639 0.202430 15 1 0 -1.328309 -1.365404 1.243882 16 1 0 -2.041338 -2.034422 -0.269272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090837 0.000000 3 C 1.502388 2.194967 0.000000 4 H 2.144646 2.385472 1.108309 0.000000 5 H 2.149015 3.033742 1.109603 1.763684 0.000000 6 C 1.332126 2.118687 2.499824 3.342973 2.701700 7 H 2.129732 3.099142 2.785193 3.769925 2.612913 8 H 2.125441 2.496634 3.497906 4.237358 3.757120 9 C 2.757410 3.177846 2.553313 3.296487 3.295295 10 H 3.177724 3.230711 3.132134 3.609895 4.063732 11 C 2.553343 3.132637 1.545769 2.177826 2.174522 12 H 3.297135 3.611368 2.177825 2.273674 2.872825 13 H 3.294699 4.063720 2.174530 2.873421 2.262529 14 C 3.260039 3.855031 3.348635 4.298177 3.816814 15 H 3.474181 4.293189 3.461680 4.519471 3.607587 16 H 3.967880 4.402904 4.304647 5.216285 4.830480 6 7 8 9 10 6 C 0.000000 7 H 1.080128 0.000000 8 H 1.079414 1.801568 0.000000 9 C 3.259957 3.474009 3.967831 0.000000 10 H 3.855089 4.293173 4.403139 1.090834 0.000000 11 C 3.348207 3.460853 4.304330 1.502386 2.194979 12 H 4.298278 4.518895 5.216656 2.144651 2.385724 13 H 3.815355 3.605522 4.829049 2.149026 3.033973 14 C 3.210630 3.152616 3.773058 1.332127 2.118703 15 H 3.152461 2.732119 3.790391 2.129735 3.099154 16 H 3.773256 3.790910 4.071344 2.125446 2.496667 11 12 13 14 15 11 C 0.000000 12 H 1.108311 0.000000 13 H 1.109602 1.763685 0.000000 14 C 2.499788 3.342784 2.701395 0.000000 15 H 2.785135 3.769590 2.612312 1.080129 0.000000 16 H 3.497882 4.237229 3.756893 1.079414 1.801563 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): 4.6519378 3.1161181 2.1488739 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4062394189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000036 0.000000 0.000101 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.367432507302E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.80D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.05D-06 Max=2.58D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.30D-07 Max=4.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.08D-07 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=8.24D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=9.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000330668 -0.000037071 -0.000073462 2 1 -0.000072029 -0.000144951 0.000093035 3 6 -0.000212038 0.000005301 0.000097445 4 1 -0.000012681 0.000002774 0.000022335 5 1 -0.000033652 0.000000050 0.000007261 6 6 0.000527134 0.001325722 -0.000051921 7 1 0.000092419 0.000257388 -0.000090579 8 1 0.000044407 0.000108767 -0.000005266 9 6 -0.000330384 0.000037971 -0.000073212 10 1 -0.000071608 0.000145225 0.000093238 11 6 -0.000214404 -0.000004290 0.000102037 12 1 -0.000012874 -0.000003113 0.000023488 13 1 -0.000034540 0.000000615 0.000007690 14 6 0.000524685 -0.001327700 -0.000055313 15 1 0.000091834 -0.000257756 -0.000091031 16 1 0.000044400 -0.000108933 -0.000005745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327700 RMS 0.000312572 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000249 at pt 96 Maximum DWI gradient std dev = 0.063471551 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 7.77199 # 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 -0.027125 1.376855 -0.444305 2 1 0 0.084669 1.590569 -1.508198 3 6 0 1.184936 0.772081 0.205610 4 1 0 2.099137 1.135817 -0.304626 5 1 0 1.270188 1.130896 1.252082 6 6 0 -1.163567 1.628297 0.203567 7 1 0 -1.316321 1.411530 1.250663 8 1 0 -2.032744 2.058441 -0.270452 9 6 0 -0.028801 -1.376721 -0.444454 10 1 0 0.083225 -1.590286 -1.508350 11 6 0 1.183649 -0.773522 0.206195 12 1 0 2.097733 -1.139165 -0.302888 13 1 0 1.267292 -1.131699 1.253015 14 6 0 -1.165816 -1.626976 0.202873 15 1 0 -1.318761 -1.410283 1.249958 16 1 0 -2.035301 -2.055981 -0.271611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090890 0.000000 3 C 1.502409 2.194914 0.000000 4 H 2.144435 2.390286 1.108335 0.000000 5 H 2.149709 3.039063 1.109559 1.763666 0.000000 6 C 1.332088 2.118881 2.499715 3.338567 2.696286 7 H 2.129822 3.099378 2.785196 3.763016 2.601690 8 H 2.125392 2.496870 3.497831 4.233774 3.753373 9 C 2.753576 3.154241 2.552075 3.295530 3.294503 10 H 3.154092 3.180855 3.119648 3.597846 4.053850 11 C 2.552106 3.120229 1.545603 2.178218 2.174437 12 H 3.296267 3.599534 2.178217 2.274983 2.873315 13 H 3.293821 4.053842 2.174446 2.873994 2.262597 14 C 3.276959 3.852801 3.358797 4.307029 3.826332 15 H 3.508131 4.310702 3.481648 4.536670 3.627706 16 H 3.980824 4.395538 4.312262 5.223241 4.837777 6 7 8 9 10 6 C 0.000000 7 H 1.080154 0.000000 8 H 1.079438 1.801540 0.000000 9 C 3.276852 3.507915 3.980754 0.000000 10 H 3.852846 4.310659 4.395785 1.090887 0.000000 11 C 3.358297 3.480691 4.311889 1.502407 2.194927 12 H 4.307136 4.536004 5.223656 2.144439 2.390584 13 H 3.824656 3.625338 4.836133 2.149720 3.039319 14 C 3.255274 3.217613 3.815482 1.332090 2.118899 15 H 3.217450 2.821814 3.854019 2.129825 3.099392 16 H 3.815707 3.854592 4.114423 2.125397 2.496908 11 12 13 14 15 11 C 0.000000 12 H 1.108337 0.000000 13 H 1.109558 1.763668 0.000000 14 C 2.499676 3.338339 2.695943 0.000000 15 H 2.785132 3.762614 2.601017 1.080155 0.000000 16 H 3.497805 4.233616 3.753119 1.079438 1.801535 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): 4.6712308 3.0775044 2.1374022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2940080291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000026 0.000000 0.000082 Rot= 1.000000 0.000001 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.365567976513E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.05D-07 Max=4.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=8.29D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000341131 -0.000052070 -0.000048517 2 1 -0.000075854 -0.000139662 0.000115104 3 6 -0.000188411 0.000006790 0.000088670 4 1 -0.000011850 0.000002943 0.000019272 5 1 -0.000029672 0.000000865 0.000006267 6 6 0.000513728 0.001164728 -0.000061769 7 1 0.000096152 0.000240159 -0.000116575 8 1 0.000039994 0.000091570 -0.000003810 9 6 -0.000340779 0.000052958 -0.000048139 10 1 -0.000075406 0.000139923 0.000115316 11 6 -0.000191060 -0.000005687 0.000093850 12 1 -0.000012079 -0.000003322 0.000020569 13 1 -0.000030663 -0.000000121 0.000006749 14 6 0.000511431 -0.001166800 -0.000065570 15 1 0.000095559 -0.000240529 -0.000117068 16 1 0.000040040 -0.000091745 -0.000004350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166800 RMS 0.000283003 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000277 at pt 37 Maximum DWI gradient std dev = 0.078735668 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 8.04004 # 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 -0.029174 1.374541 -0.446576 2 1 0 0.077111 1.564584 -1.515561 3 6 0 1.181833 0.772019 0.207434 4 1 0 2.096840 1.136498 -0.300865 5 1 0 1.264403 1.131100 1.253971 6 6 0 -1.158424 1.650357 0.203866 7 1 0 -1.305839 1.457145 1.256334 8 1 0 -2.026827 2.079017 -0.272966 9 6 0 -0.030835 -1.374393 -0.446721 10 1 0 0.075786 -1.564251 -1.515701 11 6 0 1.180495 -0.773437 0.208124 12 1 0 2.095432 -1.139950 -0.298840 13 1 0 1.261279 -1.131739 1.255066 14 6 0 -1.160724 -1.649073 0.203097 15 1 0 -1.308431 -1.455970 1.255546 16 1 0 -2.029392 -2.076605 -0.274263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090935 0.000000 3 C 1.502431 2.194831 0.000000 4 H 2.144255 2.395422 1.108355 0.000000 5 H 2.150457 3.044319 1.109503 1.763660 0.000000 6 C 1.332049 2.119040 2.499659 3.333998 2.691178 7 H 2.129931 3.099596 2.785338 3.755784 2.590841 8 H 2.125334 2.497045 3.497789 4.230100 3.749971 9 C 2.748935 3.129163 2.550602 3.294367 3.293553 10 H 3.128984 3.128835 3.106557 3.585322 4.043366 11 C 2.550635 3.107231 1.545457 2.178671 2.174418 12 H 3.295214 3.587273 2.178670 2.276449 2.873934 13 H 3.292764 4.043363 2.174429 2.874715 2.262841 14 C 3.293133 3.848846 3.368870 4.315682 3.836006 15 H 3.541964 4.326951 3.501984 4.554029 3.648617 16 H 3.992615 4.385936 4.319567 5.229774 4.844993 6 7 8 9 10 6 C 0.000000 7 H 1.080163 0.000000 8 H 1.079464 1.801474 0.000000 9 C 3.292998 3.541701 3.992520 0.000000 10 H 3.848882 4.326882 4.386203 1.090932 0.000000 11 C 3.368284 3.500871 4.319127 1.502429 2.194844 12 H 4.315797 4.553254 5.230243 2.144259 2.395778 13 H 3.834064 3.645877 4.843086 2.150469 3.044603 14 C 3.299432 3.283133 3.856868 1.332051 2.119061 15 H 3.282957 2.913117 3.917726 2.129934 3.099612 16 H 3.857129 3.918373 4.155624 2.125341 2.497088 11 12 13 14 15 11 C 0.000000 12 H 1.108357 0.000000 13 H 1.109502 1.763662 0.000000 14 C 2.499614 3.333722 2.690793 0.000000 15 H 2.785265 3.755300 2.590084 1.080164 0.000000 16 H 3.497760 4.229906 3.749684 1.079463 1.801468 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): 4.6913776 3.0403679 2.1262597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1889911504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000023 0.000000 0.000064 Rot= 1.000000 0.000001 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.363868246530E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.52D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=9.65D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.01D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.33D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=9.27D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000346029 -0.000049574 -0.000025539 2 1 -0.000077326 -0.000130655 0.000129895 3 6 -0.000172796 0.000007605 0.000079766 4 1 -0.000011273 0.000002824 0.000016598 5 1 -0.000026467 0.000001358 0.000005483 6 6 0.000501996 0.001050529 -0.000070043 7 1 0.000097600 0.000222879 -0.000135300 8 1 0.000037383 0.000080573 -0.000002437 9 6 -0.000345594 0.000050427 -0.000025034 10 1 -0.000076840 0.000130890 0.000130089 11 6 -0.000175774 -0.000006381 0.000085642 12 1 -0.000011534 -0.000003253 0.000018063 13 1 -0.000027581 -0.000000519 0.000006034 14 6 0.000499774 -0.001052698 -0.000074351 15 1 0.000096984 -0.000223240 -0.000135813 16 1 0.000037479 -0.000080766 -0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052698 RMS 0.000262095 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000268 at pt 41 Maximum DWI gradient std dev = 0.091260505 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 8.30811 # 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 -0.031392 1.372112 -0.448602 2 1 0 0.068908 1.538314 -1.522168 3 6 0 1.178743 0.771968 0.209239 4 1 0 2.094405 1.137186 -0.297386 5 1 0 1.258878 1.131363 1.255793 6 6 0 -1.153125 1.672313 0.203964 7 1 0 -1.294721 1.503128 1.261352 8 1 0 -2.020924 2.099173 -0.275634 9 6 0 -0.033035 -1.371951 -0.448738 10 1 0 0.067727 -1.537931 -1.522291 11 6 0 1.177343 -0.773355 0.210057 12 1 0 2.092994 -1.140764 -0.295009 13 1 0 1.255476 -1.131803 1.257086 14 6 0 -1.155480 -1.671071 0.203104 15 1 0 -1.297488 -1.502029 1.260461 16 1 0 -2.023491 -2.096818 -0.277098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090975 0.000000 3 C 1.502449 2.194719 0.000000 4 H 2.144077 2.400757 1.108373 0.000000 5 H 2.151213 3.049377 1.109442 1.763662 0.000000 6 C 1.332009 2.119162 2.499652 3.329288 2.686397 7 H 2.130048 3.099790 2.785599 3.748299 2.580524 8 H 2.125270 2.497159 3.497777 4.226325 3.746868 9 C 2.744063 3.103592 2.549064 3.293126 3.292575 10 H 3.103382 3.076245 3.093249 3.572684 4.032583 11 C 2.549098 3.094033 1.545324 2.179144 2.174434 12 H 3.294108 3.574954 2.179142 2.277952 2.874595 13 H 3.291654 4.032582 2.174446 2.875500 2.263170 14 C 3.308966 3.843935 3.378916 4.324182 3.845896 15 H 3.575553 4.342090 3.522478 4.571355 3.670120 16 H 4.003916 4.375216 4.326749 5.236054 4.852304 6 7 8 9 10 6 C 0.000000 7 H 1.080158 0.000000 8 H 1.079490 1.801379 0.000000 9 C 3.308801 3.575239 4.003794 0.000000 10 H 3.843969 4.342000 4.375515 1.090972 0.000000 11 C 3.378226 3.521178 4.326225 1.502446 2.194733 12 H 4.324310 4.570452 5.236591 2.144080 2.401181 13 H 3.843630 3.666931 4.850075 2.151224 3.049693 14 C 3.343385 3.348852 3.897809 1.332011 2.119186 15 H 3.348653 3.005158 3.981407 2.130052 3.099808 16 H 3.898115 3.982153 4.195991 2.125278 2.497208 11 12 13 14 15 11 C 0.000000 12 H 1.108375 0.000000 13 H 1.109441 1.763665 0.000000 14 C 2.499602 3.328953 2.685962 0.000000 15 H 2.785517 3.747714 2.579671 1.080159 0.000000 16 H 3.497744 4.226086 3.746544 1.079489 1.801372 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): 4.7126947 3.0040584 2.1151405 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0884358425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000026 0.000000 0.000049 Rot= 1.000000 0.000001 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.362295200156E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=9.58D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=2.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.34D-07 Max=4.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=9.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000347030 -0.000036452 -0.000004439 2 1 -0.000077050 -0.000119225 0.000137959 3 6 -0.000162578 0.000007913 0.000071398 4 1 -0.000010872 0.000002538 0.000014283 5 1 -0.000023839 0.000001616 0.000004870 6 6 0.000491678 0.000966804 -0.000077758 7 1 0.000097166 0.000205458 -0.000146585 8 1 0.000035794 0.000073727 -0.000001550 9 6 -0.000346471 0.000037243 -0.000003797 10 1 -0.000076509 0.000119421 0.000138096 11 6 -0.000165943 -0.000006532 0.000078106 12 1 -0.000011161 -0.000003026 0.000015949 13 1 -0.000025100 -0.000000668 0.000005508 14 6 0.000489464 -0.000969075 -0.000082682 15 1 0.000096509 -0.000205800 -0.000147094 16 1 0.000035941 -0.000073941 -0.000002264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969075 RMS 0.000246508 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000250 at pt 43 Maximum DWI gradient std dev = 0.100370361 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 8.57619 # 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 -0.033744 1.369788 -0.450365 2 1 0 0.060220 1.512363 -1.527932 3 6 0 1.175618 0.771923 0.210990 4 1 0 2.091821 1.137835 -0.294201 5 1 0 1.253591 1.131653 1.257529 6 6 0 -1.147665 1.694273 0.203874 7 1 0 -1.283085 1.549127 1.265619 8 1 0 -2.014933 2.119314 -0.278351 9 6 0 -0.035365 -1.369614 -0.450491 10 1 0 0.059210 -1.511931 -1.528035 11 6 0 1.174143 -0.773275 0.211964 12 1 0 2.090407 -1.141566 -0.291393 13 1 0 1.249850 -1.131850 1.259065 14 6 0 -1.150081 -1.693079 0.202903 15 1 0 -1.286055 -1.548110 1.264603 16 1 0 -2.017494 -2.117029 -0.280021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091012 0.000000 3 C 1.502461 2.194587 0.000000 4 H 2.143879 2.406193 1.108394 0.000000 5 H 2.151939 3.054156 1.109383 1.763671 0.000000 6 C 1.331968 2.119252 2.499684 3.324450 2.681932 7 H 2.130168 3.099959 2.785948 3.740614 2.570813 8 H 2.125203 2.497218 3.497789 4.222438 3.744016 9 C 2.739402 3.078280 2.547590 3.291906 3.291668 10 H 3.078038 3.024295 3.080026 3.560213 4.021747 11 C 2.547624 3.080942 1.545199 2.179605 2.174458 12 H 3.293051 3.562868 2.179602 2.279403 2.875229 13 H 3.290586 4.021745 2.174471 2.876286 2.263506 14 C 3.324773 3.838681 3.388978 4.332564 3.856032 15 H 3.608812 4.356283 3.542949 4.588488 3.692016 16 H 4.015242 4.364248 4.333946 5.242214 4.859834 6 7 8 9 10 6 C 0.000000 7 H 1.080143 0.000000 8 H 1.079516 1.801266 0.000000 9 C 3.324577 3.608447 4.015089 0.000000 10 H 3.838724 4.356183 4.364599 1.091008 0.000000 11 C 3.388163 3.541428 4.333323 1.502457 2.194603 12 H 4.332710 4.587435 5.242835 2.143881 2.406702 13 H 3.853372 3.688284 4.857214 2.151951 3.054507 14 C 3.387353 3.414521 3.938771 1.331970 2.119279 15 H 3.414286 3.097238 4.044993 2.130172 3.099979 16 H 3.939134 4.045868 4.236344 2.125211 2.497275 11 12 13 14 15 11 C 0.000000 12 H 1.108398 0.000000 13 H 1.109382 1.763675 0.000000 14 C 2.499627 3.324042 2.681441 0.000000 15 H 2.785856 3.739906 2.569848 1.080144 0.000000 16 H 3.497752 4.222144 3.743648 1.079515 1.801258 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): 4.7354400 2.9680997 2.1038283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9902159105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000034 0.000000 0.000037 Rot= 1.000000 0.000001 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.360825478312E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.57D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=9.50D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.98D-06 Max=2.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.84D-08 Max=4.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.71D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=9.08D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000345157 -0.000017257 0.000014835 2 1 -0.000075529 -0.000106415 0.000140700 3 6 -0.000155640 0.000007895 0.000063660 4 1 -0.000010573 0.000002159 0.000012262 5 1 -0.000021608 0.000001713 0.000004365 6 6 0.000481971 0.000900593 -0.000085174 7 1 0.000095284 0.000188096 -0.000151571 8 1 0.000034745 0.000069375 -0.000001182 9 6 -0.000344403 0.000017956 0.000015613 10 1 -0.000074910 0.000106560 0.000140736 11 6 -0.000159457 -0.000006324 0.000071377 12 1 -0.000010885 -0.000002720 0.000014169 13 1 -0.000023050 -0.000000636 0.000005112 14 6 0.000479704 -0.000902973 -0.000090846 15 1 0.000094563 -0.000188408 -0.000152040 16 1 0.000034946 -0.000069613 -0.000002018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902973 RMS 0.000233827 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 47 Maximum DWI gradient std dev = 0.106451749 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 8.84426 # 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 -0.036206 1.367723 -0.451867 2 1 0 0.051163 1.487159 -1.532833 3 6 0 1.172419 0.771885 0.212663 4 1 0 2.089082 1.138410 -0.291311 5 1 0 1.248516 1.131946 1.259170 6 6 0 -1.142037 1.716308 0.203614 7 1 0 -1.271016 1.594878 1.269109 8 1 0 -2.008775 2.139724 -0.281045 9 6 0 -0.037797 -1.367538 -0.451980 10 1 0 0.050362 -1.486683 -1.532910 11 6 0 1.170854 -0.773194 0.213829 12 1 0 2.087667 -1.142327 -0.287971 13 1 0 1.244360 -1.131846 1.261005 14 6 0 -1.144520 -1.715167 0.202506 15 1 0 -1.274224 -1.593945 1.267938 16 1 0 -2.011320 -2.137521 -0.282967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091049 0.000000 3 C 1.502464 2.194445 0.000000 4 H 2.143645 2.411663 1.108423 0.000000 5 H 2.152614 3.058613 1.109330 1.763685 0.000000 6 C 1.331926 2.119312 2.499745 3.319495 2.677764 7 H 2.130285 3.100104 2.786355 3.732765 2.561728 8 H 2.125134 2.497230 3.497818 4.218432 3.741367 9 C 2.735261 3.053760 2.546272 3.290775 3.290905 10 H 3.053487 2.973842 3.067110 3.548107 4.011047 11 C 2.546305 3.068180 1.545079 2.180031 2.174471 12 H 3.292120 3.551229 2.180028 2.280740 2.875785 13 H 3.289624 4.011039 2.174486 2.877030 2.263797 14 C 3.340775 3.833530 3.399079 4.340846 3.866421 15 H 3.641688 4.369687 3.563259 4.605306 3.714132 16 H 4.026952 4.353654 4.341254 5.248342 4.867662 6 7 8 9 10 6 C 0.000000 7 H 1.080121 0.000000 8 H 1.079542 1.801145 0.000000 9 C 3.340547 3.641275 4.026768 0.000000 10 H 3.833600 4.369596 4.354083 1.091043 0.000000 11 C 3.398115 3.561475 4.340510 1.502459 2.194462 12 H 4.341019 4.604079 5.249071 2.143645 2.412274 13 H 3.863282 3.709745 4.864564 2.152625 3.059003 14 C 3.431477 3.479948 3.980068 1.331929 2.119343 15 H 3.479660 3.188824 4.108430 2.130289 3.100126 16 H 3.980505 4.109476 4.277246 2.125144 2.497295 11 12 13 14 15 11 C 0.000000 12 H 1.108427 0.000000 13 H 1.109329 1.763690 0.000000 14 C 2.499680 3.318998 2.677206 0.000000 15 H 2.786249 3.731906 2.560634 1.080122 0.000000 16 H 3.497775 4.218072 3.740947 1.079541 1.801136 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): 4.7597985 2.9321906 2.0921901 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8928411122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000044 0.000000 0.000027 Rot= 1.000000 0.000001 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.359446187010E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=9.41D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=2.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.60D-08 Max=4.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.69D-08 Max=8.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=8.94D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000340988 0.000004934 0.000032208 2 1 -0.000073144 -0.000093048 0.000139627 3 6 -0.000150428 0.000007725 0.000056436 4 1 -0.000010315 0.000001734 0.000010463 5 1 -0.000019640 0.000001712 0.000003916 6 6 0.000471971 0.000842946 -0.000092060 7 1 0.000092345 0.000171028 -0.000151839 8 1 0.000033961 0.000066297 -0.000001197 9 6 -0.000339938 -0.000004359 0.000033132 10 1 -0.000072415 0.000093133 0.000139507 11 6 -0.000154792 -0.000005926 0.000065395 12 1 -0.000010649 -0.000002384 0.000012669 13 1 -0.000021305 -0.000000475 0.000004797 14 6 0.000469579 -0.000845448 -0.000098644 15 1 0.000091530 -0.000171307 -0.000152225 16 1 0.000034227 -0.000066563 -0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845448 RMS 0.000222491 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 47 Maximum DWI gradient std dev = 0.110367070 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.11233 # 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 -0.038759 1.366016 -0.453117 2 1 0 0.041818 1.462980 -1.536894 3 6 0 1.169122 0.771852 0.214243 4 1 0 2.086187 1.138887 -0.288708 5 1 0 1.243628 1.132233 1.260708 6 6 0 -1.136235 1.738453 0.203203 7 1 0 -1.258570 1.640188 1.271840 8 1 0 -2.002397 2.160571 -0.283670 9 6 0 -0.040309 -1.365822 -0.453216 10 1 0 0.041276 -1.462471 -1.536939 11 6 0 1.167446 -0.773109 0.215649 12 1 0 2.084775 -1.143035 -0.284708 13 1 0 1.238958 -1.131766 1.262914 14 6 0 -1.138794 -1.737372 0.201925 15 1 0 -1.262061 -1.639340 1.270477 16 1 0 -2.004914 -2.158469 -0.285903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091085 0.000000 3 C 1.502457 2.194301 0.000000 4 H 2.143365 2.417116 1.108460 0.000000 5 H 2.153222 3.062730 1.109285 1.763701 0.000000 6 C 1.331886 2.119347 2.499823 3.314433 2.673868 7 H 2.130396 3.100225 2.786792 3.724784 2.553261 8 H 2.125066 2.497202 3.497856 4.214308 3.738885 9 C 2.731839 3.030384 2.545167 3.289774 3.290335 10 H 3.030085 2.925451 3.054648 3.536496 4.000620 11 C 2.545198 3.055902 1.544962 2.180410 2.174460 12 H 3.291367 3.540192 2.180404 2.281926 2.876227 13 H 3.288805 4.000597 2.174476 2.877706 2.264004 14 C 3.357109 3.828785 3.409228 4.349033 3.877059 15 H 3.674154 4.382444 3.583312 4.621727 3.736333 16 H 4.039273 4.343844 4.348728 5.254491 4.875833 6 7 8 9 10 6 C 0.000000 7 H 1.080095 0.000000 8 H 1.079567 1.801024 0.000000 9 C 3.356853 3.673701 4.039057 0.000000 10 H 3.828909 4.382389 4.344389 1.091079 0.000000 11 C 3.408085 3.581215 4.347839 1.502452 2.194321 12 H 4.349245 4.620295 5.255358 2.143364 2.417853 13 H 3.873330 3.731147 4.872144 2.153232 3.063166 14 C 3.475827 3.544994 4.021887 1.331889 2.119383 15 H 3.544628 3.279530 4.171665 2.130400 3.100250 16 H 4.022416 4.172936 4.319041 2.125078 2.497277 11 12 13 14 15 11 C 0.000000 12 H 1.108465 0.000000 13 H 1.109285 1.763708 0.000000 14 C 2.499747 3.313826 2.673230 0.000000 15 H 2.786669 3.723738 2.552016 1.080096 0.000000 16 H 3.497806 4.213865 3.738403 1.079566 1.801013 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): 4.7858879 2.8961734 2.0801596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7953529207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000056 0.000000 0.000020 Rot= 1.000000 0.000002 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.358151076344E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.64D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=9.32D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=2.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.43D-08 Max=4.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.67D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=8.79D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000334941 0.000027892 0.000047546 2 1 -0.000070193 -0.000079788 0.000136037 3 6 -0.000145874 0.000007534 0.000049588 4 1 -0.000010055 0.000001293 0.000008834 5 1 -0.000017843 0.000001663 0.000003484 6 6 0.000461009 0.000788431 -0.000098042 7 1 0.000088688 0.000154456 -0.000148897 8 1 0.000033298 0.000063672 -0.000001423 9 6 -0.000333463 -0.000027470 0.000048629 10 1 -0.000069312 0.000079803 0.000135696 11 6 -0.000150914 -0.000005454 0.000060103 12 1 -0.000010411 -0.000002052 0.000011415 13 1 -0.000019790 -0.000000228 0.000004534 14 6 0.000458414 -0.000791084 -0.000105751 15 1 0.000087741 -0.000154695 -0.000149153 16 1 0.000033647 -0.000063971 -0.000002600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791084 RMS 0.000211610 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000216 at pt 13 Maximum DWI gradient std dev = 0.112997819 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.38040 # 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 -0.041391 1.364723 -0.454133 2 1 0 0.032233 1.439988 -1.540164 3 6 0 1.165712 0.771826 0.215721 4 1 0 2.083138 1.139248 -0.286392 5 1 0 1.238911 1.132512 1.262135 6 6 0 -1.130256 1.760715 0.202661 7 1 0 -1.245781 1.684930 1.273857 8 1 0 -1.995768 2.181937 -0.286197 9 6 0 -0.042886 -1.364523 -0.454213 10 1 0 0.032018 -1.439460 -1.540171 11 6 0 1.163899 -0.773018 0.217427 12 1 0 2.081733 -1.143684 -0.281559 13 1 0 1.233596 -1.131585 1.264809 14 6 0 -1.132901 -1.759702 0.201170 15 1 0 -1.249615 -1.684162 1.272255 16 1 0 -1.998237 -2.179959 -0.288822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091122 0.000000 3 C 1.502441 2.194162 0.000000 4 H 2.143035 2.422519 1.108506 0.000000 5 H 2.153758 3.066512 1.109250 1.763718 0.000000 6 C 1.331847 2.119360 2.499909 3.309274 2.670220 7 H 2.130501 3.100327 2.787240 3.716698 2.545387 8 H 2.125001 2.497140 3.497897 4.210067 3.736545 9 C 2.729247 3.008358 2.544310 3.288923 3.289991 10 H 3.008040 2.879448 3.042730 3.525449 3.990558 11 C 2.544338 3.044206 1.544847 2.180733 2.174417 12 H 3.290827 3.529859 2.180725 2.282938 2.876527 13 H 3.288146 3.990506 2.174435 2.878303 2.264105 14 C 3.373847 3.824631 3.419426 4.357125 3.887935 15 H 3.706200 4.394673 3.603047 4.637701 3.758526 16 H 4.052326 4.335053 4.356395 5.260681 4.884369 6 7 8 9 10 6 C 0.000000 7 H 1.080069 0.000000 8 H 1.079592 1.800906 0.000000 9 C 3.373569 3.705718 4.052080 0.000000 10 H 3.824848 4.394694 4.335767 1.091115 0.000000 11 C 3.418065 3.600571 4.355329 1.502435 2.194186 12 H 4.357394 4.636025 5.261729 2.143032 2.423411 13 H 3.883472 3.752353 4.879942 2.153765 3.067000 14 C 3.520418 3.609556 4.064306 1.331850 2.119401 15 H 3.609080 3.369095 4.234647 2.130506 3.100355 16 H 4.064955 4.236216 4.361898 2.125015 2.497228 11 12 13 14 15 11 C 0.000000 12 H 1.108512 0.000000 13 H 1.109250 1.763727 0.000000 14 C 2.499820 3.308531 2.669488 0.000000 15 H 2.787094 3.715418 2.543960 1.080070 0.000000 16 H 3.497839 4.209522 3.735988 1.079591 1.800892 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): 4.8137721 2.8599976 2.0677196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6972119662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000069 0.000000 0.000014 Rot= 1.000000 0.000002 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.356937555714E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=9.23D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.36D-07 Max=4.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=3.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.65D-08 Max=8.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=8.64D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000327455 0.000049935 0.000060736 2 1 -0.000066922 -0.000067150 0.000130986 3 6 -0.000141285 0.000007412 0.000043012 4 1 -0.000009769 0.000000854 0.000007329 5 1 -0.000016158 0.000001610 0.000003046 6 6 0.000448808 0.000734226 -0.000102807 7 1 0.000084605 0.000138534 -0.000144010 8 1 0.000032668 0.000061002 -0.000001714 9 6 -0.000325362 -0.000049705 0.000062003 10 1 -0.000065831 0.000067087 0.000130329 11 6 -0.000147180 -0.000004979 0.000055516 12 1 -0.000010149 -0.000001752 0.000010393 13 1 -0.000018466 0.000000077 0.000004307 14 6 0.000445901 -0.000737077 -0.000111930 15 1 0.000083469 -0.000138734 -0.000144065 16 1 0.000033127 -0.000061339 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737077 RMS 0.000200760 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000206 at pt 13 Maximum DWI gradient std dev = 0.115092717 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.64847 # 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 -0.044099 1.363862 -0.454932 2 1 0 0.022429 1.418246 -1.542705 3 6 0 1.162183 0.771809 0.217086 4 1 0 2.079936 1.139480 -0.284371 5 1 0 1.234361 1.132796 1.263441 6 6 0 -1.124098 1.783081 0.202010 7 1 0 -1.232661 1.729027 1.275223 8 1 0 -1.988871 2.203838 -0.288605 9 6 0 -0.045517 -1.363664 -0.454989 10 1 0 0.022638 -1.417722 -1.542667 11 6 0 1.160197 -0.772920 0.219178 12 1 0 2.078548 -1.144282 -0.278466 13 1 0 1.228221 -1.131281 1.266714 14 6 0 -1.126842 -1.782148 0.200248 15 1 0 -1.236924 -1.728333 1.273318 16 1 0 -1.991269 -2.202016 -0.291733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091161 0.000000 3 C 1.502415 2.194034 0.000000 4 H 2.142653 2.427848 1.108563 0.000000 5 H 2.154218 3.069970 1.109225 1.763736 0.000000 6 C 1.331809 2.119353 2.499996 3.304031 2.666802 7 H 2.130601 3.100412 2.787686 3.708530 2.538075 8 H 2.124938 2.497048 3.497938 4.205718 3.734327 9 C 2.727527 2.987770 2.543713 3.288220 3.289895 10 H 2.987445 2.835968 3.031393 3.514977 3.980912 11 C 2.543735 3.033143 1.544732 2.180998 2.174337 12 H 3.290525 3.520295 2.180987 2.283770 2.876668 13 H 3.287644 3.980811 2.174358 2.878826 2.264088 14 C 3.391013 3.821156 3.429668 4.365111 3.899046 15 H 3.737827 4.406463 3.622437 4.653204 3.780662 16 H 4.066152 4.327379 4.364263 5.266912 4.893284 6 7 8 9 10 6 C 0.000000 7 H 1.080044 0.000000 8 H 1.079616 1.800793 0.000000 9 C 3.390721 3.737336 4.065880 0.000000 10 H 3.821523 4.406620 4.328341 1.091151 0.000000 11 C 3.428037 3.619494 4.362976 1.502407 2.194062 12 H 4.365462 4.651232 5.268198 2.142648 2.428938 13 H 3.893649 3.773244 4.887915 2.154222 3.070521 14 C 3.565230 3.673570 4.107329 1.331814 2.119402 15 H 3.672936 3.457362 4.297324 2.130605 3.100443 16 H 4.108134 4.299294 4.405855 2.124955 2.497153 11 12 13 14 15 11 C 0.000000 12 H 1.108570 0.000000 13 H 1.109226 1.763748 0.000000 14 C 2.499890 3.303115 2.665952 0.000000 15 H 2.787511 3.706953 2.536425 1.080044 0.000000 16 H 3.497868 4.205043 3.733677 1.079614 1.800777 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): 4.8434759 2.8236875 2.0548881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5982017086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000082 0.000000 0.000009 Rot= 1.000000 0.000003 -0.000092 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.355804653071E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.70D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.13D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000319009 0.000069886 0.000071764 2 1 -0.000063536 -0.000055494 0.000125300 3 6 -0.000136232 0.000007416 0.000036604 4 1 -0.000009444 0.000000426 0.000005910 5 1 -0.000014537 0.000001591 0.000002580 6 6 0.000435417 0.000679187 -0.000106178 7 1 0.000080336 0.000123387 -0.000138165 8 1 0.000032014 0.000058027 -0.000001963 9 6 -0.000316042 -0.000069893 0.000073250 10 1 -0.000062156 0.000055341 0.000124196 11 6 -0.000143239 -0.000004531 0.000051710 12 1 -0.000009856 -0.000001504 0.000009608 13 1 -0.000017324 0.000000426 0.000004115 14 6 0.000432048 -0.000682309 -0.000117121 15 1 0.000078940 -0.000123549 -0.000137920 16 1 0.000032621 -0.000058407 -0.000003692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682309 RMS 0.000189812 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000201 at pt 11 Maximum DWI gradient std dev = 0.117239981 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.91654 # 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 -0.046881 1.363427 -0.455534 2 1 0 0.012401 1.397742 -1.544583 3 6 0 1.158540 0.771804 0.218326 4 1 0 2.076586 1.139567 -0.282671 5 1 0 1.229992 1.133110 1.264606 6 6 0 -1.117756 1.805529 0.201272 7 1 0 -1.219202 1.772443 1.276008 8 1 0 -1.981707 2.226242 -0.290877 9 6 0 -0.048192 -1.363242 -0.455563 10 1 0 0.013174 -1.397257 -1.544492 11 6 0 1.156331 -0.772810 0.220924 12 1 0 2.075228 -1.144847 -0.275357 13 1 0 1.222772 -1.130827 1.268665 14 6 0 -1.120621 -1.804688 0.199157 15 1 0 -1.224016 -1.771811 1.273713 16 1 0 -1.983997 -2.224619 -0.294661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091201 0.000000 3 C 1.502380 2.193919 0.000000 4 H 2.142220 2.433092 1.108628 0.000000 5 H 2.154607 3.073125 1.109210 1.763754 0.000000 6 C 1.331775 2.119330 2.500080 3.298717 2.663597 7 H 2.130697 3.100482 2.788122 3.700302 2.531290 8 H 2.124879 2.496930 3.497974 4.201270 3.732221 9 C 2.726669 2.968613 2.543373 3.287647 3.290061 10 H 2.968301 2.794998 3.020632 3.505045 3.971704 11 C 2.543388 3.022728 1.544618 2.181207 2.174219 12 H 3.290478 3.511544 2.181190 2.284425 2.876629 13 H 3.287276 3.971526 2.174245 2.879293 2.263952 14 C 3.408591 3.818367 3.439950 4.372977 3.910399 15 H 3.769040 4.417871 3.641482 4.668236 3.802736 16 H 4.080732 4.320811 4.372327 5.273161 4.902589 6 7 8 9 10 6 C 0.000000 7 H 1.080020 0.000000 8 H 1.079639 1.800688 0.000000 9 C 3.408300 3.768570 4.080441 0.000000 10 H 3.818971 4.418254 4.322134 1.091188 0.000000 11 C 3.437978 3.637949 4.370759 1.502371 2.193954 12 H 4.373447 4.665896 5.274770 2.142214 2.434437 13 H 3.903791 3.793714 4.895995 2.154605 3.073754 14 C 3.610219 3.737003 4.150903 1.331780 2.119388 15 H 3.736145 3.544258 4.359640 2.130701 3.100518 16 H 4.151917 4.362157 4.450863 2.124901 2.497058 11 12 13 14 15 11 C 0.000000 12 H 1.108638 0.000000 13 H 1.109212 1.763769 0.000000 14 C 2.499951 3.297575 2.662598 0.000000 15 H 2.787906 3.698339 2.529359 1.080020 0.000000 16 H 3.497890 4.200427 3.731452 1.079637 1.800667 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): 4.8749993 2.7873156 2.0417057 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4983447683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000095 0.000000 0.000005 Rot= 1.000000 0.000004 -0.000095 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.354751798350E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.74D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.03D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=4.03D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.60D-08 Max=8.28D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.08D-09 Max=8.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000310103 0.000087061 0.000080726 2 1 -0.000060202 -0.000045010 0.000119611 3 6 -0.000130463 0.000007579 0.000030226 4 1 -0.000009083 0.000000007 0.000004528 5 1 -0.000012937 0.000001638 0.000002063 6 6 0.000421106 0.000623145 -0.000108085 7 1 0.000076081 0.000109095 -0.000132102 8 1 0.000031290 0.000054649 -0.000002092 9 6 -0.000305883 -0.000087361 0.000082491 10 1 -0.000058419 0.000044756 0.000117862 11 6 -0.000138955 -0.000004098 0.000048812 12 1 -0.000009536 -0.000001323 0.000009075 13 1 -0.000016367 0.000000818 0.000003959 14 6 0.000417051 -0.000626646 -0.000121431 15 1 0.000074317 -0.000109227 -0.000131406 16 1 0.000032104 -0.000055082 -0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626646 RMS 0.000178802 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 13 Maximum DWI gradient std dev = 0.119903735 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.18461 # 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 -0.049746 1.363392 -0.455958 2 1 0 0.002117 1.378406 -1.545863 3 6 0 1.154793 0.771816 0.219422 4 1 0 2.073090 1.139489 -0.281346 5 1 0 1.225842 1.133497 1.265594 6 6 0 -1.111229 1.828029 0.200476 7 1 0 -1.205378 1.815179 1.276286 8 1 0 -1.974288 2.249087 -0.292988 9 6 0 -0.050901 -1.363234 -0.455950 10 1 0 0.003660 -1.378016 -1.545709 11 6 0 1.152289 -0.772683 0.222699 12 1 0 2.071781 -1.145406 -0.272134 13 1 0 1.217173 -1.130183 1.270710 14 6 0 -1.114242 -1.827298 0.197890 15 1 0 -1.210920 -1.814586 1.273476 16 1 0 -1.976416 -2.247725 -0.297649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091242 0.000000 3 C 1.502336 2.193820 0.000000 4 H 2.141741 2.438240 1.108703 0.000000 5 H 2.154929 3.076000 1.109205 1.763771 0.000000 6 C 1.331743 2.119293 2.500159 3.293345 2.660592 7 H 2.130791 3.100539 2.788543 3.692036 2.525003 8 H 2.124824 2.496789 3.498005 4.196738 3.730222 9 C 2.726626 2.950815 2.543278 3.287164 3.290509 10 H 2.950547 2.756423 3.010411 3.495567 3.962935 11 C 2.543281 3.012955 1.544505 2.181362 2.174066 12 H 3.290704 3.503644 2.181338 2.284914 2.876389 13 H 3.287002 3.962634 2.174097 2.879737 2.263702 14 C 3.426539 3.816212 3.450272 4.380705 3.922027 15 H 3.799844 4.428920 3.660206 4.682815 3.824796 16 H 4.096008 4.315259 4.380578 5.279393 4.912316 6 7 8 9 10 6 C 0.000000 7 H 1.079998 0.000000 8 H 1.079661 1.800589 0.000000 9 C 3.426273 3.799443 4.095709 0.000000 10 H 3.817180 4.429665 4.317113 1.091224 0.000000 11 C 3.447856 3.655909 4.378643 1.502325 2.193865 12 H 4.381350 4.680005 5.281448 2.141732 2.439923 13 H 3.913805 3.813652 4.904084 2.154920 3.076728 14 C 3.655330 3.799854 4.194944 1.331749 2.119362 15 H 3.798673 3.629771 4.421536 2.130793 3.100581 16 H 4.196242 4.424812 4.496815 2.124851 2.496948 11 12 13 14 15 11 C 0.000000 12 H 1.108715 0.000000 13 H 1.109208 1.763790 0.000000 14 C 2.499998 3.291906 2.659400 0.000000 15 H 2.788270 3.689558 2.522707 1.079997 0.000000 16 H 3.497900 4.195672 3.729298 1.079659 1.800564 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): 4.9083288 2.7509806 2.0282261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3978258475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000107 0.000000 0.000001 Rot= 1.000000 0.000005 -0.000097 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.353778199787E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.78D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.93D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=4.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.57D-08 Max=8.20D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=8.22D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000301196 0.000101214 0.000087806 2 1 -0.000057046 -0.000035745 0.000114375 3 6 -0.000123824 0.000007926 0.000023650 4 1 -0.000008699 -0.000000419 0.000003123 5 1 -0.000011308 0.000001783 0.000001460 6 6 0.000406242 0.000566407 -0.000108500 7 1 0.000071984 0.000095692 -0.000126346 8 1 0.000030459 0.000050882 -0.000002051 9 6 -0.000295165 -0.000101882 0.000089939 10 1 -0.000054691 0.000035375 0.000111668 11 6 -0.000134352 -0.000003635 0.000047005 12 1 -0.000009206 -0.000001220 0.000008841 13 1 -0.000015626 0.000001276 0.000003845 14 6 0.000401162 -0.000570466 -0.000125098 15 1 0.000069697 -0.000095809 -0.000124956 16 1 0.000031568 -0.000051378 -0.000004761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570466 RMS 0.000167843 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 13 Maximum DWI gradient std dev = 0.123453344 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.45268 # 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 -0.052708 1.363716 -0.456221 2 1 0 -0.008487 1.360134 -1.546603 3 6 0 1.150963 0.771853 0.220339 4 1 0 2.069446 1.139215 -0.280499 5 1 0 1.221989 1.134024 1.266346 6 6 0 -1.104508 1.850547 0.199657 7 1 0 -1.191137 1.857257 1.276135 8 1 0 -1.966637 2.272289 -0.294896 9 6 0 -0.053633 -1.363611 -0.456165 10 1 0 -0.005858 -1.359927 -1.546373 11 6 0 1.148059 -0.772531 0.224556 12 1 0 2.068219 -1.146006 -0.268657 13 1 0 1.211317 -1.129289 1.272924 14 6 0 -1.107712 -1.849952 0.196426 15 1 0 -1.197675 -1.856665 1.272628 16 1 0 -1.968521 -2.271280 -0.300765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091284 0.000000 3 C 1.502285 2.193738 0.000000 4 H 2.141219 2.443283 1.108785 0.000000 5 H 2.155191 3.078616 1.109208 1.763787 0.000000 6 C 1.331714 2.119242 2.500232 3.287937 2.657785 7 H 2.130882 3.100587 2.788950 3.683761 2.519194 8 H 2.124771 2.496626 3.498029 4.192139 3.728332 9 C 2.727328 2.934260 2.543407 3.286710 3.291267 10 H 2.934086 2.720063 3.000666 3.486407 3.954591 11 C 2.543394 3.003808 1.544393 2.181469 2.173878 12 H 3.291234 3.496655 2.181435 2.285251 2.875913 13 H 3.286758 3.954097 2.173918 2.880212 2.263348 14 C 3.444800 3.814591 3.460643 4.388270 3.934000 15 H 3.830238 4.439598 3.678658 4.696976 3.846952 16 H 4.111898 4.310570 4.389008 5.285552 4.922529 6 7 8 9 10 6 C 0.000000 7 H 1.079979 0.000000 8 H 1.079683 1.800497 0.000000 9 C 3.444598 3.829983 4.111613 0.000000 10 H 3.816123 4.440914 4.313217 1.091260 0.000000 11 C 3.457631 3.673342 4.386580 1.502271 2.193797 12 H 4.389174 4.693546 5.288241 2.141208 2.445428 13 H 3.923566 3.832917 4.912045 2.155170 3.079471 14 C 3.700502 3.862141 4.239342 1.331723 2.119328 15 H 3.860488 3.713930 4.482934 2.130882 3.100635 16 H 4.241037 4.487289 4.543573 2.124808 2.496828 11 12 13 14 15 11 C 0.000000 12 H 1.108800 0.000000 13 H 1.109213 1.763812 0.000000 14 C 2.500026 3.286090 2.656333 0.000000 15 H 2.788596 3.680579 2.516410 1.079977 0.000000 16 H 3.497896 4.190769 3.727199 1.079679 1.800465 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): 4.9434451 2.7147910 2.0145085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2969254794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000119 0.000000 -0.000002 Rot= 1.000000 0.000008 -0.000100 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.352882578958E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.34D-07 Max=4.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.53D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=8.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000292701 0.000112425 0.000093221 2 1 -0.000054163 -0.000027638 0.000109912 3 6 -0.000116185 0.000008487 0.000016515 4 1 -0.000008318 -0.000000894 0.000001613 5 1 -0.000009576 0.000002055 0.000000704 6 6 0.000391202 0.000509470 -0.000107342 7 1 0.000068159 0.000083163 -0.000121250 8 1 0.000029485 0.000046791 -0.000001790 9 6 -0.000283985 -0.000113558 0.000095869 10 1 -0.000050981 0.000027138 0.000105737 11 6 -0.000129589 -0.000003064 0.000046601 12 1 -0.000008903 -0.000001196 0.000008986 13 1 -0.000015151 0.000001850 0.000003770 14 6 0.000384571 -0.000514373 -0.000128484 15 1 0.000065107 -0.000083293 -0.000118765 16 1 0.000031027 -0.000047365 -0.000005297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514373 RMS 0.000157081 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 9 Maximum DWI gradient std dev = 0.128184764 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.72075 # 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 -0.055790 1.364353 -0.456339 2 1 0 -0.019513 1.342798 -1.546850 3 6 0 1.147087 0.771928 0.221014 4 1 0 2.065651 1.138685 -0.280317 5 1 0 1.218572 1.134804 1.266757 6 6 0 -1.097586 1.873044 0.198866 7 1 0 -1.176393 1.898712 1.275643 8 1 0 -1.958789 2.295747 -0.296523 9 6 0 -0.056369 -1.364343 -0.456220 10 1 0 -0.015303 -1.342917 -1.546530 11 6 0 1.143617 -0.772340 0.226572 12 1 0 2.064557 -1.146717 -0.264708 13 1 0 1.205043 -1.128043 1.275422 14 6 0 -1.101046 -1.872624 0.194723 15 1 0 -1.184347 -1.898054 1.271163 16 1 0 -1.960300 -2.295233 -0.304108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091327 0.000000 3 C 1.502228 2.193670 0.000000 4 H 2.140659 2.448199 1.108874 0.000000 5 H 2.155400 3.080990 1.109219 1.763801 0.000000 6 C 1.331689 2.119180 2.500300 3.282524 2.655179 7 H 2.130974 3.100625 2.789345 3.675527 2.513860 8 H 2.124721 2.496442 3.498047 4.187502 3.726561 9 C 2.728696 2.918808 2.543738 3.286192 3.292394 10 H 2.918813 2.685718 2.991309 3.477357 3.946661 11 C 2.543699 2.995281 1.544282 2.181536 2.173661 12 H 3.292123 3.490691 2.181485 2.285455 2.875137 13 H 3.286448 3.945860 2.173713 2.880803 2.262904 14 C 3.463302 3.813362 3.471087 4.395635 3.946455 15 H 3.860208 4.449849 3.696918 4.710770 3.869401 16 H 4.128305 4.306545 4.397622 5.291563 4.933355 6 7 8 9 10 6 C 0.000000 7 H 1.079963 0.000000 8 H 1.079703 1.800413 0.000000 9 C 3.463227 3.860224 4.128070 0.000000 10 H 3.815776 4.452072 4.310398 1.091293 0.000000 11 C 3.467249 3.690192 4.394509 1.502211 2.193751 12 H 4.396932 4.706494 5.295176 2.140646 2.450996 13 H 3.932887 3.851297 4.919673 2.155361 3.082017 14 C 3.745672 3.923907 4.283966 1.331700 2.119289 15 H 3.921547 3.796777 4.543717 2.130970 3.100682 16 H 4.286233 4.549648 4.590986 2.124770 2.496704 11 12 13 14 15 11 C 0.000000 12 H 1.108894 0.000000 13 H 1.109227 1.763835 0.000000 14 C 2.500030 3.280101 2.653367 0.000000 15 H 2.788874 3.671347 2.510403 1.079958 0.000000 16 H 3.497874 4.185704 3.725137 1.079698 1.800370 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): 4.9803249 2.6788572 2.0006130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1959743378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000129 0.000000 -0.000005 Rot= 1.000000 0.000011 -0.000103 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.352063070918E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.81D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.34D-07 Max=4.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.43D-08 Max=4.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.49D-08 Max=8.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=8.02D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000284981 0.000120940 0.000097183 2 1 -0.000051636 -0.000020571 0.000106478 3 6 -0.000107351 0.000009304 0.000008241 4 1 -0.000008016 -0.000001494 -0.000000111 5 1 -0.000007630 0.000002488 -0.000000347 6 6 0.000376354 0.000452856 -0.000104380 7 1 0.000064693 0.000071454 -0.000117076 8 1 0.000028333 0.000042467 -0.000001242 9 6 -0.000272179 -0.000122691 0.000100555 10 1 -0.000047226 0.000019931 0.000099980 11 6 -0.000124942 -0.000002242 0.000048129 12 1 -0.000008706 -0.000001247 0.000009666 13 1 -0.000015048 0.000002643 0.000003710 14 6 0.000367313 -0.000459043 -0.000132076 15 1 0.000060500 -0.000071660 -0.000112790 16 1 0.000030522 -0.000043137 -0.000005919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459043 RMS 0.000146657 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 15 Maximum DWI gradient std dev = 0.134329178 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.98882 # 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 -0.059033 1.365249 -0.456327 2 1 0 -0.031126 1.326252 -1.546645 3 6 0 1.143219 0.772063 0.221332 4 1 0 2.061689 1.137794 -0.281129 5 1 0 1.215844 1.136022 1.266639 6 6 0 -1.090446 1.895473 0.198185 7 1 0 -1.161014 1.939580 1.274923 8 1 0 -1.950802 2.319336 -0.297727 9 6 0 -0.059073 -1.365402 -0.456120 10 1 0 -0.024532 -1.326938 -1.546218 11 6 0 1.138923 -0.772086 0.228877 12 1 0 2.060816 -1.147654 -0.259931 13 1 0 1.198086 -1.126266 1.278395 14 6 0 -1.094265 -1.895284 0.192707 15 1 0 -1.171058 -1.938736 1.269037 16 1 0 -1.951729 -2.319542 -0.307839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091373 0.000000 3 C 1.502165 2.193617 0.000000 4 H 2.140069 2.452942 1.108969 0.000000 5 H 2.155567 3.083130 1.109237 1.763814 0.000000 6 C 1.331667 2.119105 2.500369 3.277160 2.652798 7 H 2.131066 3.100655 2.789738 3.667420 2.509029 8 H 2.124671 2.496231 3.498063 4.182871 3.724933 9 C 2.730651 2.904311 2.544249 3.285459 3.293999 10 H 2.904638 2.653198 2.982227 3.468093 3.939145 11 C 2.544170 2.987392 1.544173 2.181569 2.173417 12 H 3.293480 3.485981 2.181493 2.285546 2.873946 13 H 3.285917 3.937849 2.173487 2.881647 2.262388 14 C 3.481957 3.812336 3.481651 4.402741 3.959640 15 H 3.889704 4.459558 3.715104 4.724268 3.892486 16 H 4.145122 4.302926 4.406444 5.297302 4.945040 6 7 8 9 10 6 C 0.000000 7 H 1.079949 0.000000 8 H 1.079723 1.800335 0.000000 9 C 3.482119 3.890204 4.144999 0.000000 10 H 3.816156 4.463246 4.308661 1.091323 0.000000 11 C 3.476622 3.706353 4.402340 1.502144 2.193730 12 H 4.404650 4.718789 5.302313 2.140054 2.456695 13 H 3.941464 3.868433 4.926645 2.155499 3.084396 14 C 3.790763 3.985201 4.328649 1.331681 2.119247 15 H 3.981756 3.878334 4.603686 2.131054 3.100722 16 H 4.331769 4.611994 4.638889 2.124740 2.496585 11 12 13 14 15 11 C 0.000000 12 H 1.108996 0.000000 13 H 1.109248 1.763861 0.000000 14 C 2.500002 3.273891 2.650468 0.000000 15 H 2.789089 3.661770 2.504604 1.079940 0.000000 16 H 3.497830 4.180446 3.723088 1.079716 1.800277 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): 5.0189337 2.6432929 1.9866014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0953412480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000139 0.000001 -0.000008 Rot= 1.000000 0.000016 -0.000107 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.351317117027E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.63D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.33D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.44D-08 Max=4.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.45D-08 Max=8.31D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.00D-09 Max=7.99D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000278402 0.000127065 0.000099819 2 1 -0.000049570 -0.000014415 0.000104369 3 6 -0.000096903 0.000010441 -0.000002118 4 1 -0.000007970 -0.000002390 -0.000002196 5 1 -0.000005300 0.000003101 -0.000002003 6 6 0.000362047 0.000397000 -0.000099075 7 1 0.000061697 0.000060498 -0.000114068 8 1 0.000026943 0.000037997 -0.000000290 9 6 -0.000259165 -0.000129630 0.000104280 10 1 -0.000043265 0.000013636 0.000094040 11 6 -0.000120828 -0.000000925 0.000052547 12 1 -0.000008815 -0.000001325 0.000011214 13 1 -0.000015505 0.000003867 0.000003528 14 6 0.000349153 -0.000405237 -0.000136564 15 1 0.000055726 -0.000060898 -0.000106753 16 1 0.000030157 -0.000038785 -0.000006731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405237 RMS 0.000136700 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000112 at pt 22 Maximum DWI gradient std dev = 0.142058115 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 11.25688 # 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 -0.062501 1.366337 -0.456202 2 1 0 -0.043600 1.310334 -1.546021 3 6 0 1.139459 0.772296 0.221081 4 1 0 2.057535 1.136346 -0.283537 5 1 0 1.214266 1.138001 1.265650 6 6 0 -1.083069 1.917754 0.197758 7 1 0 -1.144782 1.979873 1.274140 8 1 0 -1.942775 2.342875 -0.298245 9 6 0 -0.061672 -1.366776 -0.455869 10 1 0 -0.033262 -1.312012 -1.545470 11 6 0 1.133902 -0.771724 0.231690 12 1 0 2.057031 -1.149011 -0.253700 13 1 0 1.189986 -1.123631 1.282173 14 6 0 -1.087416 -1.917886 0.190246 15 1 0 -1.158052 -1.978623 1.266142 16 1 0 -1.942759 -2.344178 -0.312233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091421 0.000000 3 C 1.502100 2.193573 0.000000 4 H 2.139453 2.457419 1.109070 0.000000 5 H 2.155701 3.085032 1.109261 1.763827 0.000000 6 C 1.331647 2.119015 2.500450 3.271947 2.650690 7 H 2.131159 3.100676 2.790149 3.659608 2.504781 8 H 2.124619 2.495987 3.498083 4.178326 3.723493 9 C 2.733114 2.890618 2.544918 3.284259 3.296294 10 H 2.891525 2.622366 2.973267 3.458086 3.932084 11 C 2.544775 2.980223 1.544066 2.181579 2.173150 12 H 3.295511 3.482975 2.181462 2.285551 2.872124 13 H 3.284907 3.929962 2.173249 2.882982 2.261823 14 C 3.500638 3.811243 3.492420 4.409480 3.974000 15 H 3.918605 4.468501 3.733399 4.737567 3.916789 16 H 4.162214 4.299359 4.415530 5.302567 4.958033 6 7 8 9 10 6 C 0.000000 7 H 1.079937 0.000000 8 H 1.079742 1.800267 0.000000 9 C 3.501232 3.919964 4.162320 0.000000 10 H 3.817372 4.474615 4.308133 1.091346 0.000000 11 C 3.485599 3.721610 4.409931 1.502073 2.193736 12 H 4.412379 4.730307 5.309773 2.139438 2.462633 13 H 3.948767 3.883676 4.932401 2.155587 3.086646 14 C 3.835650 4.046065 4.373139 1.331667 2.119206 15 H 4.040894 3.958526 4.662450 2.131134 3.100756 16 H 4.377582 4.674480 4.687073 2.124719 2.496481 11 12 13 14 15 11 C 0.000000 12 H 1.109106 0.000000 13 H 1.109278 1.763892 0.000000 14 C 2.499931 3.267384 2.647584 0.000000 15 H 2.789221 3.651703 2.498910 1.079922 0.000000 16 H 3.497757 4.174945 3.721015 1.079733 1.800184 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): 5.0591932 2.6082380 1.9725477 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9954870128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000147 0.000002 -0.000011 Rot= 1.000000 0.000025 -0.000110 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.350641098092E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.52D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.45D-08 Max=4.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-08 Max=8.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.98D-09 Max=7.97D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000273324 0.000130918 0.000101133 2 1 -0.000048108 -0.000009050 0.000104070 3 6 -0.000083943 0.000011946 -0.000016177 4 1 -0.000008696 -0.000003970 -0.000004772 5 1 -0.000002305 0.000003838 -0.000005058 6 6 0.000348630 0.000342351 -0.000090273 7 1 0.000059319 0.000050209 -0.000112589 8 1 0.000025240 0.000033452 0.000001312 9 6 -0.000243522 -0.000134594 0.000107280 10 1 -0.000038775 0.000008183 0.000087184 11 6 -0.000117811 0.000001389 0.000061680 12 1 -0.000009764 -0.000001251 0.000014325 13 1 -0.000016890 0.000005980 0.000002770 14 6 0.000329339 -0.000353962 -0.000143002 15 1 0.000050490 -0.000051061 -0.000099968 16 1 0.000030121 -0.000034378 -0.000007916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353962 RMS 0.000127328 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 15 Maximum DWI gradient std dev = 0.151333598 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 11.52492 # 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 -0.066304 1.367531 -0.455983 2 1 0 -0.057397 1.294868 -1.545002 3 6 0 1.135988 0.772695 0.219867 4 1 0 2.053136 1.133972 -0.288649 5 1 0 1.214690 1.141320 1.263156 6 6 0 -1.075432 1.939721 0.197847 7 1 0 -1.127348 2.019502 1.273573 8 1 0 -1.934897 2.366044 -0.297584 9 6 0 -0.064025 -1.368477 -0.455463 10 1 0 -0.040931 -1.298310 -1.544318 11 6 0 1.128422 -0.771172 0.235402 12 1 0 2.053270 -1.151124 -0.244889 13 1 0 1.179917 -1.119538 1.287343 14 6 0 -1.080596 -1.940316 0.187101 15 1 0 -1.145820 -2.017428 1.262269 16 1 0 -1.933305 -2.369092 -0.317769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091476 0.000000 3 C 1.502034 2.193534 0.000000 4 H 2.138826 2.461435 1.109176 0.000000 5 H 2.155819 3.086670 1.109293 1.763843 0.000000 6 C 1.331628 2.118903 2.500562 3.267085 2.648959 7 H 2.131255 3.100686 2.790612 3.652422 2.501291 8 H 2.124561 2.495691 3.498120 4.174025 3.722332 9 C 2.736009 2.877593 2.545725 3.282141 3.299674 10 H 2.879552 2.593230 2.964211 3.446421 3.925594 11 C 2.545473 2.973974 1.543964 2.181582 2.172866 12 H 3.298602 3.482540 2.181395 2.285515 2.869271 13 H 3.282951 3.922051 2.173013 2.885233 2.261255 14 C 3.519118 3.809663 3.503533 4.415638 3.990328 15 H 3.946605 4.476242 3.752071 4.750788 3.943311 16 H 4.179372 4.295316 4.424979 5.306978 4.973147 6 7 8 9 10 6 C 0.000000 7 H 1.079930 0.000000 8 H 1.079761 1.800211 0.000000 9 C 3.520501 3.949509 4.179921 0.000000 10 H 3.819708 4.486500 4.309169 1.091357 0.000000 11 C 3.493898 3.735527 4.417026 1.501998 2.193778 12 H 4.420193 4.740773 5.317774 2.138813 2.468979 13 H 3.953816 3.895797 4.935924 2.155629 3.088808 14 C 3.880055 4.106430 4.416955 1.331655 2.119171 15 H 4.098411 4.036987 4.719175 2.131203 3.100781 16 H 4.423537 4.737266 4.735180 2.124712 2.496413 11 12 13 14 15 11 C 0.000000 12 H 1.109228 0.000000 13 H 1.109320 1.763939 0.000000 14 C 2.499798 3.260453 2.644641 0.000000 15 H 2.789227 3.640905 2.493168 1.079902 0.000000 16 H 3.497645 4.169117 3.718860 1.079748 1.800089 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): 5.1008717 2.5739359 1.9585735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8971854950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000154 0.000004 -0.000014 Rot= 1.000000 0.000041 -0.000113 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.350029080303E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.41D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.47D-08 Max=4.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=8.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.95D-09 Max=7.04D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000269723 0.000132101 0.000100854 2 1 -0.000047452 -0.000004439 0.000106393 3 6 -0.000066414 0.000013694 -0.000036677 4 1 -0.000011730 -0.000007261 -0.000007710 5 1 0.000001787 0.000004292 -0.000011683 6 6 0.000336237 0.000289658 -0.000075571 7 1 0.000057776 0.000040555 -0.000113168 8 1 0.000023144 0.000028870 0.000004086 9 6 -0.000221934 -0.000137341 0.000109690 10 1 -0.000033102 0.000003641 0.000078017 11 6 -0.000116524 0.000005834 0.000079098 12 1 -0.000013124 -0.000000365 0.000020598 13 1 -0.000019922 0.000010100 -0.000000129 14 6 0.000305975 -0.000307006 -0.000152991 15 1 0.000044188 -0.000042382 -0.000091085 16 1 0.000030820 -0.000029948 -0.000009720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336237 RMS 0.000118650 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000122 at pt 13 Maximum DWI gradient std dev = 0.161549843 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 11.79284 # 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 -0.070611 1.368688 -0.455700 2 1 0 -0.073235 1.279713 -1.543607 3 6 0 1.133147 0.773371 0.216975 4 1 0 2.048411 1.129999 -0.298426 5 1 0 1.218651 1.146979 1.258004 6 6 0 -1.067547 1.960945 0.198916 7 1 0 -1.108220 2.058025 1.273700 8 1 0 -1.927550 2.388170 -0.294845 9 6 0 -0.065841 -1.370547 -0.454896 10 1 0 -0.046433 -1.286331 -1.542818 11 6 0 1.122276 -0.770280 0.240683 12 1 0 2.049670 -1.154562 -0.231517 13 1 0 1.166454 -1.112909 1.294907 14 6 0 -1.074027 -1.962234 0.182869 15 1 0 -1.135360 -2.054328 1.257061 16 1 0 -1.923261 -2.394086 -0.325257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091542 0.000000 3 C 1.501974 2.193487 0.000000 4 H 2.138215 2.464604 1.109292 0.000000 5 H 2.155954 3.087979 1.109340 1.763878 0.000000 6 C 1.331605 2.118755 2.500741 3.262976 2.647812 7 H 2.131348 3.100675 2.791187 3.646523 2.498915 8 H 2.124486 2.495310 3.498200 4.170285 3.721624 9 C 2.739240 2.865175 2.546638 3.278303 3.304828 10 H 2.869065 2.566184 2.954768 3.431549 3.919954 11 C 2.546196 2.969075 1.543872 2.181610 2.172582 12 H 3.303429 3.486259 2.181304 2.285541 2.864674 13 H 3.279220 3.913902 2.172809 2.889151 2.260792 14 C 3.536899 3.806905 3.515155 4.420765 4.009925 15 H 3.972944 4.481929 3.771443 4.764018 3.973630 16 H 4.196165 4.289962 4.434910 5.309809 4.991740 6 7 8 9 10 6 C 0.000000 7 H 1.079925 0.000000 8 H 1.079782 1.800176 0.000000 9 C 3.539735 3.978656 4.197563 0.000000 10 H 3.823756 4.499431 4.312539 1.091350 0.000000 11 C 3.500951 3.747205 4.423126 1.501923 2.193870 12 H 4.428170 4.749596 5.326654 2.138208 2.475988 13 H 3.954811 3.902488 4.935355 2.155629 3.090931 14 C 3.923217 4.165761 4.459005 1.331644 2.119149 15 H 4.152912 4.112476 4.771977 2.131249 3.100791 16 H 4.469149 4.800234 4.782355 2.124723 2.496409 11 12 13 14 15 11 C 0.000000 12 H 1.109371 0.000000 13 H 1.109385 1.764022 0.000000 14 C 2.499569 3.252927 2.641541 0.000000 15 H 2.789036 3.629030 2.487177 1.079876 0.000000 16 H 3.497475 4.162857 3.716542 1.079762 1.799987 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): 5.1432335 2.5409711 1.9449587 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8022179574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000155 0.000007 -0.000018 Rot= 1.000000 0.000068 -0.000114 0.000020 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.349468860627E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.31D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.49D-08 Max=4.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.34D-08 Max=8.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000265496 0.000128593 0.000098114 2 1 -0.000047708 -0.000000819 0.000112304 3 6 -0.000039684 0.000014762 -0.000067884 4 1 -0.000021651 -0.000015008 -0.000009609 5 1 0.000007437 0.000002778 -0.000027936 6 6 0.000323804 0.000241239 -0.000050096 7 1 0.000057240 0.000031759 -0.000116087 8 1 0.000020726 0.000024189 0.000009114 9 6 -0.000186671 -0.000136266 0.000111266 10 1 -0.000024892 0.000000401 0.000064293 11 6 -0.000116993 0.000015154 0.000111658 12 1 -0.000023518 0.000003538 0.000033804 13 1 -0.000025938 0.000019015 -0.000010197 14 6 0.000274624 -0.000268372 -0.000168617 15 1 0.000035629 -0.000035493 -0.000077782 16 1 0.000033091 -0.000025471 -0.000012344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323804 RMS 0.000110878 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 15 Maximum DWI gradient std dev = 0.170644608 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26760 NET REACTION COORDINATE UP TO THIS POINT = 12.06045 # 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 -0.075583 1.369588 -0.455398 2 1 0 -0.091855 1.264977 -1.541873 3 6 0 1.131491 0.774456 0.211379 4 1 0 2.043276 1.123424 -0.315605 5 1 0 1.228368 1.156313 1.248499 6 6 0 -1.059594 1.980390 0.201653 7 1 0 -1.087054 2.094034 1.275225 8 1 0 -1.921455 2.407848 -0.288716 9 6 0 -0.066617 -1.373043 -0.454174 10 1 0 -0.047896 -1.277161 -1.541107 11 6 0 1.115260 -0.768818 0.248430 12 1 0 2.046468 -1.160036 -0.210818 13 1 0 1.147686 -1.102198 1.306155 14 6 0 -1.068175 -1.982698 0.177048 15 1 0 -1.128441 -2.087299 1.250121 16 1 0 -1.912636 -2.418409 -0.335750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091621 0.000000 3 C 1.501933 2.193417 0.000000 4 H 2.137686 2.466283 1.109433 0.000000 5 H 2.156163 3.088846 1.109422 1.763966 0.000000 6 C 1.331567 2.118541 2.501045 3.260329 2.647595 7 H 2.131420 3.100613 2.791952 3.643046 2.498242 8 H 2.124385 2.494793 3.498363 4.167680 3.721661 9 C 2.742646 2.853572 2.547582 3.271574 3.312661 10 H 2.860911 2.542518 2.944706 3.411402 3.915680 11 C 2.546814 2.966249 1.543804 2.181726 2.172339 12 H 3.310879 3.496401 2.181214 2.285866 2.857335 13 H 3.272489 3.905284 2.172701 2.895787 2.260687 14 C 3.552893 3.802010 3.527267 4.424006 4.034292 15 H 3.995920 4.484138 3.791559 4.777031 4.009435 16 H 4.211650 4.282208 4.445272 5.309823 5.015415 6 7 8 9 10 6 C 0.000000 7 H 1.079920 0.000000 8 H 1.079809 1.800171 0.000000 9 C 3.558317 4.006586 4.214610 0.000000 10 H 3.830454 4.514037 4.319491 1.091315 0.000000 11 C 3.505755 3.755052 4.427344 1.501857 2.194035 12 H 4.436218 4.755655 5.336692 2.137691 2.483898 13 H 3.948969 3.900118 4.927846 2.155608 3.093046 14 C 3.963174 4.222096 4.496879 1.331630 2.119153 15 H 4.201204 4.181613 4.816975 2.131256 3.100783 16 H 4.512860 4.861992 4.826494 2.124758 2.496515 11 12 13 14 15 11 C 0.000000 12 H 1.109554 0.000000 13 H 1.109494 1.764189 0.000000 14 C 2.499198 3.244722 2.638220 0.000000 15 H 2.788543 3.615827 2.480789 1.079843 0.000000 16 H 3.497223 4.156154 3.714005 1.079777 1.799884 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): 5.1842216 2.5107734 1.9323828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7149065394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000146 0.000013 -0.000021 Rot= 1.000000 0.000111 -0.000108 0.000033 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.348931660280E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.23D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.76D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.64D-08 Max=4.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=8.30D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.90D-09 Max=7.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000252651 0.000114983 0.000091349 2 1 -0.000048382 0.000000795 0.000120644 3 6 0.000004354 0.000012497 -0.000114430 4 1 -0.000048890 -0.000032980 -0.000005694 5 1 0.000014339 -0.000005284 -0.000067074 6 6 0.000306794 0.000203726 -0.000006024 7 1 0.000057342 0.000024979 -0.000118952 8 1 0.000018858 0.000019082 0.000018169 9 6 -0.000123943 -0.000127687 0.000110802 10 1 -0.000012002 -0.000000865 0.000045171 11 6 -0.000116990 0.000034769 0.000169817 12 1 -0.000051434 0.000015918 0.000060921 13 1 -0.000036698 0.000038261 -0.000039383 14 6 0.000227985 -0.000245794 -0.000191176 15 1 0.000023142 -0.000031410 -0.000058735 16 1 0.000038175 -0.000020990 -0.000015405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306794 RMS 0.000105619 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000115 at pt 19 Maximum DWI gradient std dev = 0.178299614 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26690 NET REACTION COORDINATE UP TO THIS POINT = 12.32735 # 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 -0.081124 1.370012 -0.455122 2 1 0 -0.113024 1.251296 -1.539877 3 6 0 1.131483 0.775941 0.202476 4 1 0 2.037722 1.113546 -0.341547 5 1 0 1.245128 1.169828 1.233509 6 6 0 -1.052042 1.996496 0.206503 7 1 0 -1.064485 2.125039 1.278651 8 1 0 -1.917408 2.423237 -0.278367 9 6 0 -0.065848 -1.375944 -0.453355 10 1 0 -0.043577 -1.272139 -1.539442 11 6 0 1.107465 -0.766600 0.259014 12 1 0 2.043868 -1.167673 -0.181326 13 1 0 1.122775 -1.086476 1.321457 14 6 0 -1.063646 -2.000140 0.169519 15 1 0 -1.126878 -2.113337 1.241524 16 1 0 -1.901802 -2.440534 -0.349613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091698 0.000000 3 C 1.501923 2.193298 0.000000 4 H 2.137331 2.465903 1.109598 0.000000 5 H 2.156500 3.089156 1.109545 1.764136 0.000000 6 C 1.331507 2.118235 2.501510 3.259847 2.648605 7 H 2.131439 3.100453 2.792936 3.643055 2.499756 8 H 2.124256 2.494124 3.498647 4.166814 3.722692 9 C 2.745999 2.843439 2.548397 3.261145 3.323420 10 H 2.856243 2.524390 2.934226 3.385004 3.913211 11 C 2.547126 2.966060 1.543764 2.181972 2.172175 12 H 3.321205 3.514151 2.181144 2.286847 2.846692 13 H 3.261892 3.896102 2.172738 2.905651 2.261330 14 C 3.565593 3.794411 3.539252 4.424332 4.063399 15 H 4.013220 4.481613 3.811528 4.788902 4.050389 16 H 4.224483 4.271541 4.455483 5.305789 5.044220 6 7 8 9 10 6 C 0.000000 7 H 1.079898 0.000000 8 H 1.079845 1.800196 0.000000 9 C 3.575100 4.031625 4.229973 0.000000 10 H 3.840482 4.530422 4.330976 1.091264 0.000000 11 C 3.507268 3.757473 4.428736 1.501810 2.194291 12 H 4.443764 4.757662 5.347501 2.137353 2.492553 13 H 3.934166 3.885842 4.911235 2.155591 3.095092 14 C 3.996824 4.271683 4.527226 1.331613 2.119215 15 H 4.238821 4.238998 4.849280 2.131232 3.100795 16 H 4.551768 4.919024 4.864317 2.124816 2.496766 11 12 13 14 15 11 C 0.000000 12 H 1.109779 0.000000 13 H 1.109657 1.764472 0.000000 14 C 2.498670 3.236161 2.634802 0.000000 15 H 2.787708 3.601724 2.474221 1.079819 0.000000 16 H 3.496880 4.149314 3.711336 1.079792 1.799801 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): 5.2203367 2.4855273 1.9219175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6421829370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000116 0.000021 -0.000023 Rot= 1.000000 0.000163 -0.000090 0.000050 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.348359033182E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.18D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.82D-08 Max=4.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.36D-08 Max=8.19D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=7.60D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000223616 0.000087086 0.000080944 2 1 -0.000048715 -0.000001135 0.000123981 3 6 0.000067427 0.000004809 -0.000177849 4 1 -0.000099336 -0.000063962 0.000008148 5 1 0.000020772 -0.000023166 -0.000136257 6 6 0.000281199 0.000185678 0.000059633 7 1 0.000057254 0.000022419 -0.000113796 8 1 0.000019330 0.000013141 0.000031701 9 6 -0.000030729 -0.000112503 0.000107276 10 1 0.000005870 -0.000001000 0.000029172 11 6 -0.000115604 0.000068569 0.000257457 12 1 -0.000102906 0.000040490 0.000104442 13 1 -0.000051946 0.000070261 -0.000094715 14 6 0.000167750 -0.000243799 -0.000220266 15 1 0.000007240 -0.000029561 -0.000042082 16 1 0.000046010 -0.000017330 -0.000017787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281199 RMS 0.000109796 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000168 at pt 19 Maximum DWI gradient std dev = 0.220861116 at pt 56 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26655 NET REACTION COORDINATE UP TO THIS POINT = 12.59391 # 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 -0.086831 1.369985 -0.454890 2 1 0 -0.135247 1.239350 -1.537724 3 6 0 1.132912 0.777575 0.190942 4 1 0 2.031764 1.100735 -0.373983 5 1 0 1.267352 1.186132 1.213852 6 6 0 -1.045259 2.008676 0.213096 7 1 0 -1.041923 2.149754 1.283691 8 1 0 -1.915416 2.433909 -0.264561 9 6 0 -0.063543 -1.379129 -0.452511 10 1 0 -0.033737 -1.271452 -1.537999 11 6 0 1.099288 -0.763659 0.271614 12 1 0 2.041684 -1.176438 -0.145012 13 1 0 1.093326 -1.066627 1.339263 14 6 0 -1.060584 -2.013824 0.160885 15 1 0 -1.130621 -2.131373 1.232006 16 1 0 -1.891221 -2.459508 -0.365776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091760 0.000000 3 C 1.501939 2.193114 0.000000 4 H 2.137168 2.463625 1.109733 0.000000 5 H 2.156922 3.088898 1.109657 1.764323 0.000000 6 C 1.331434 2.117867 2.502105 3.261456 2.650710 7 H 2.131409 3.100207 2.794080 3.646351 2.503237 8 H 2.124120 2.493375 3.499033 4.167681 3.724603 9 C 2.749214 2.835359 2.548903 3.247492 3.335957 10 H 2.855369 2.512853 2.923836 3.353879 3.912191 11 C 2.546983 2.968135 1.543709 2.182263 2.172037 12 H 3.333297 3.537613 2.181031 2.288677 2.833344 13 H 3.247897 3.886384 2.172853 2.917762 2.262949 14 C 3.574569 3.784794 3.550245 4.421446 4.094844 15 H 4.024255 4.474813 3.830062 4.798584 4.093464 16 H 4.234240 4.258927 4.464753 5.297661 5.075678 6 7 8 9 10 6 C 0.000000 7 H 1.079855 0.000000 8 H 1.079885 1.800227 0.000000 9 C 3.589432 4.052733 4.243115 0.000000 10 H 3.853408 4.547859 4.346500 1.091223 0.000000 11 C 3.505474 3.754605 4.427230 1.501777 2.194607 12 H 4.449990 4.755352 5.357942 2.137198 2.501362 13 H 3.911431 3.861021 4.886567 2.155564 3.096912 14 C 4.022869 4.312358 4.549074 1.331610 2.119372 15 H 4.264443 4.282358 4.867999 2.131226 3.100894 16 H 4.584258 4.968637 4.894524 2.124889 2.497165 11 12 13 14 15 11 C 0.000000 12 H 1.109988 0.000000 13 H 1.109820 1.764798 0.000000 14 C 2.498043 3.227825 2.631556 0.000000 15 H 2.786663 3.587701 2.468021 1.079825 0.000000 16 H 3.496472 4.142795 3.708746 1.079798 1.799748 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): 5.2497484 2.4660175 1.9140611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5875796709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000072 0.000028 -0.000024 Rot= 1.000000 0.000202 -0.000063 0.000064 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.347674834206E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.15D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.96D-08 Max=4.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.37D-08 Max=8.12D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=7.77D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000195450 0.000055674 0.000071935 2 1 -0.000050282 -0.000005602 0.000117105 3 6 0.000130150 -0.000003349 -0.000257072 4 1 -0.000150984 -0.000095938 0.000021432 5 1 0.000026930 -0.000041142 -0.000207894 6 6 0.000258929 0.000182785 0.000134502 7 1 0.000058113 0.000023897 -0.000097698 8 1 0.000021698 0.000007263 0.000046290 9 6 0.000062491 -0.000105344 0.000103892 10 1 0.000024292 -0.000003425 0.000028073 11 6 -0.000124559 0.000109099 0.000358985 12 1 -0.000156216 0.000066341 0.000150031 13 1 -0.000068222 0.000103681 -0.000150648 14 6 0.000116760 -0.000251227 -0.000257821 15 1 -0.000007566 -0.000026638 -0.000040971 16 1 0.000053914 -0.000016075 -0.000020141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358985 RMS 0.000127533 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000277 at pt 19 Maximum DWI gradient std dev = 0.235827634 at pt 56 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26717 NET REACTION COORDINATE UP TO THIS POINT = 12.86108 # 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 -0.092399 1.369725 -0.454691 2 1 0 -0.157314 1.229197 -1.535474 3 6 0 1.135155 0.779096 0.177902 4 1 0 2.025335 1.085831 -0.409592 5 1 0 1.292437 1.203425 1.191151 6 6 0 -1.039164 2.017786 0.220731 7 1 0 -1.020118 2.169219 1.289696 8 1 0 -1.914754 2.441129 -0.248683 9 6 0 -0.060126 -1.382508 -0.451654 10 1 0 -0.020070 -1.274071 -1.536704 11 6 0 1.090976 -0.760142 0.285151 12 1 0 2.039475 -1.185152 -0.104875 13 1 0 1.061462 -1.044177 1.357720 14 6 0 -1.058583 -2.024496 0.151805 15 1 0 -1.138073 -2.143132 1.222174 16 1 0 -1.880950 -2.475850 -0.382937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091813 0.000000 3 C 1.501967 2.192880 0.000000 4 H 2.137153 2.460106 1.109799 0.000000 5 H 2.157364 3.088191 1.109714 1.764467 0.000000 6 C 1.331369 2.117497 2.502769 3.264506 2.653538 7 H 2.131370 3.099946 2.795305 3.651861 2.508063 8 H 2.123987 2.492630 3.499467 4.169774 3.727077 9 C 2.752424 2.829331 2.549033 3.231658 3.348923 10 H 2.857559 2.507027 2.913746 3.320121 3.911758 11 C 2.546385 2.971594 1.543602 2.182501 2.171869 12 H 3.345841 3.563926 2.180832 2.291379 2.818341 13 H 3.231586 3.876108 2.172953 2.930763 2.265570 14 C 3.580794 3.774349 3.559958 4.415863 4.126379 15 H 4.030568 4.465324 3.846751 4.805831 4.136156 16 H 4.241758 4.245779 4.472819 5.286336 5.107367 6 7 8 9 10 6 C 0.000000 7 H 1.079806 0.000000 8 H 1.079920 1.800256 0.000000 9 C 3.601752 4.070461 4.254532 0.000000 10 H 3.868263 4.565619 4.364806 1.091190 0.000000 11 C 3.501218 3.747930 4.423519 1.501751 2.194926 12 H 4.454531 4.749499 5.367170 2.137177 2.509933 13 H 3.883425 3.829297 4.856516 2.155519 3.098428 14 C 4.042917 4.345518 4.564562 1.331626 2.119601 15 H 4.280878 4.314493 4.876690 2.131249 3.101065 16 H 4.611485 5.011527 4.918928 2.124975 2.497663 11 12 13 14 15 11 C 0.000000 12 H 1.110137 0.000000 13 H 1.109933 1.765097 0.000000 14 C 2.497393 3.219991 2.628659 0.000000 15 H 2.785558 3.574296 2.462526 1.079853 0.000000 16 H 3.496046 4.136780 3.706395 1.079795 1.799708 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): 5.2737835 2.4509224 1.9083401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5481019635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000029 0.000033 -0.000026 Rot= 1.000000 0.000222 -0.000039 0.000072 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.346822426242E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.14D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.73D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.37D-08 Max=8.11D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=7.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000186718 0.000033870 0.000066842 2 1 -0.000054694 -0.000009756 0.000106422 3 6 0.000176582 -0.000008298 -0.000348372 4 1 -0.000183876 -0.000118436 0.000023807 5 1 0.000034332 -0.000050181 -0.000256943 6 6 0.000253505 0.000184160 0.000206573 7 1 0.000061603 0.000026536 -0.000079134 8 1 0.000023649 0.000002947 0.000059241 9 6 0.000134752 -0.000114376 0.000104594 10 1 0.000040365 -0.000009116 0.000037058 11 6 -0.000153180 0.000148572 0.000458468 12 1 -0.000191531 0.000083135 0.000185544 13 1 -0.000083322 0.000128618 -0.000184025 14 6 0.000087270 -0.000258503 -0.000304244 15 1 -0.000019287 -0.000021730 -0.000051701 16 1 0.000060551 -0.000017441 -0.000024130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458468 RMS 0.000150883 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 17 Maximum DWI gradient std dev = 0.216488130 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26771 NET REACTION COORDINATE UP TO THIS POINT = 13.12879 # 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 -0.097744 1.369417 -0.454505 2 1 0 -0.178824 1.220537 -1.533129 3 6 0 1.137722 0.780377 0.164097 4 1 0 2.018351 1.069454 -0.446319 5 1 0 1.318671 1.220656 1.166547 6 6 0 -1.033495 2.024923 0.228925 7 1 0 -0.999077 2.185057 1.296192 8 1 0 -1.914734 2.446298 -0.231668 9 6 0 -0.055979 -1.386061 -0.450761 10 1 0 -0.004008 -1.278969 -1.535404 11 6 0 1.082572 -0.756172 0.298997 12 1 0 2.036906 -1.193174 -0.062800 13 1 0 1.028418 -1.020141 1.375796 14 6 0 -1.057191 -2.033198 0.142608 15 1 0 -1.147783 -2.150720 1.212250 16 1 0 -1.870804 -2.490502 -0.400387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091865 0.000000 3 C 1.502003 2.192626 0.000000 4 H 2.137266 2.455924 1.109811 0.000000 5 H 2.157816 3.087190 1.109727 1.764583 0.000000 6 C 1.331313 2.117152 2.503453 3.268431 2.656814 7 H 2.131339 3.099704 2.796546 3.658659 2.513728 8 H 2.123860 2.491921 3.499915 4.172641 3.729894 9 C 2.755797 2.825060 2.548809 3.214408 3.361595 10 H 2.862006 2.505613 2.903921 3.284985 3.911284 11 C 2.545396 2.975766 1.543445 2.182679 2.171689 12 H 3.358129 3.591285 2.180578 2.294976 2.802451 13 H 3.213756 3.865219 2.173023 2.943889 2.269186 14 C 3.585368 3.763829 3.568516 4.408201 4.157010 15 H 4.033859 4.454364 3.861799 4.810902 4.177518 16 H 4.248016 4.232932 4.479790 5.272658 5.138163 6 7 8 9 10 6 C 0.000000 7 H 1.079761 0.000000 8 H 1.079947 1.800286 0.000000 9 C 3.612799 4.085848 4.264968 0.000000 10 H 3.884379 4.583401 4.384999 1.091156 0.000000 11 C 3.495302 3.738781 4.418287 1.501731 2.195222 12 H 4.457421 4.740937 5.374916 2.137261 2.518184 13 H 3.852169 3.793463 4.823099 2.155487 3.099674 14 C 4.059107 4.373534 4.576171 1.331652 2.119854 15 H 4.291384 4.339138 4.879107 2.131278 3.101254 16 H 4.635318 5.049667 4.939877 2.125069 2.498200 11 12 13 14 15 11 C 0.000000 12 H 1.110234 0.000000 13 H 1.110004 1.765374 0.000000 14 C 2.496765 3.212672 2.626176 0.000000 15 H 2.784471 3.561585 2.457805 1.079886 0.000000 16 H 3.495636 4.131249 3.704359 1.079785 1.799669 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): 5.2945216 2.4385981 1.9040728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5189529021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000007 0.000035 -0.000028 Rot= 1.000000 0.000230 -0.000019 0.000075 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.345778505067E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.40D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.31D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.72D-06 Max=2.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.38D-08 Max=8.14D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000193580 0.000022968 0.000064068 2 1 -0.000061042 -0.000012484 0.000097532 3 6 0.000207189 -0.000012444 -0.000444379 4 1 -0.000201221 -0.000132928 0.000018100 5 1 0.000042220 -0.000052504 -0.000286779 6 6 0.000263475 0.000186880 0.000273365 7 1 0.000067289 0.000028815 -0.000063707 8 1 0.000024790 0.000000458 0.000070661 9 6 0.000191747 -0.000134615 0.000109445 10 1 0.000054603 -0.000016550 0.000047632 11 6 -0.000197022 0.000186938 0.000550609 12 1 -0.000211926 0.000092747 0.000211713 13 1 -0.000096917 0.000145971 -0.000199157 14 6 0.000072844 -0.000266594 -0.000354529 15 1 -0.000029032 -0.000016183 -0.000065120 16 1 0.000066582 -0.000020475 -0.000029454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550609 RMS 0.000174796 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.190151394 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 13.39672 # 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 -0.102878 1.369169 -0.454323 2 1 0 -0.199758 1.213068 -1.530671 3 6 0 1.140324 0.781372 0.149900 4 1 0 2.010755 1.051956 -0.483164 5 1 0 1.345172 1.237343 1.140654 6 6 0 -1.028028 2.030864 0.237430 7 1 0 -0.978577 2.198486 1.302916 8 1 0 -1.914926 2.450365 -0.213976 9 6 0 -0.051327 -1.389803 -0.449799 10 1 0 0.013634 -1.285517 -1.533980 11 6 0 1.074050 -0.751817 0.312865 12 1 0 2.033785 -1.200216 -0.019718 13 1 0 0.994761 -0.995052 1.393033 14 6 0 -1.056109 -2.040680 0.133418 15 1 0 -1.158890 -2.155571 1.202275 16 1 0 -1.860589 -2.504192 -0.417835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091916 0.000000 3 C 1.502046 2.192373 0.000000 4 H 2.137498 2.451448 1.109791 0.000000 5 H 2.158281 3.085997 1.109715 1.764697 0.000000 6 C 1.331264 2.116838 2.504125 3.272876 2.660370 7 H 2.131315 3.099487 2.797749 3.666158 2.519908 8 H 2.123739 2.491263 3.500356 4.176000 3.732919 9 C 2.759458 2.822278 2.548268 3.196167 3.373670 10 H 2.868204 2.507682 2.894289 3.249075 3.910433 11 C 2.544076 2.980266 1.543249 2.182814 2.171520 12 H 3.369859 3.618789 2.180306 2.299477 2.786099 13 H 3.194852 3.853663 2.173074 2.956789 2.273779 14 C 3.589033 3.753585 3.576110 4.398889 4.186420 15 H 4.035254 4.442596 3.875502 4.814103 4.217344 16 H 4.253681 4.220756 4.485836 5.257163 5.167676 6 7 8 9 10 6 C 0.000000 7 H 1.079723 0.000000 8 H 1.079971 1.800320 0.000000 9 C 3.623147 4.099710 4.274986 0.000000 10 H 3.901453 4.601167 4.406650 1.091121 0.000000 11 C 3.488229 3.727971 4.411974 1.501718 2.195485 12 H 4.458778 4.730208 5.381152 2.137430 2.526119 13 H 3.818804 3.755113 4.787448 2.155495 3.100707 14 C 4.072970 4.398212 4.585601 1.331679 2.120103 15 H 4.298173 4.358952 4.877705 2.131302 3.101435 16 H 4.657173 5.084693 4.959047 2.125162 2.498732 11 12 13 14 15 11 C 0.000000 12 H 1.110299 0.000000 13 H 1.110050 1.765653 0.000000 14 C 2.496186 3.205819 2.624125 0.000000 15 H 2.783451 3.549528 2.453856 1.079917 0.000000 16 H 3.495261 4.126136 3.702670 1.079774 1.799631 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): 5.3135204 2.4278917 1.9007603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4965348090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000036 0.000037 -0.000031 Rot= 1.000000 0.000232 -0.000004 0.000077 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.344541872417E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.93D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.57D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.72D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.38D-08 Max=8.21D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=7.98D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000207460 0.000020366 0.000062329 2 1 -0.000067917 -0.000013825 0.000091349 3 6 0.000225298 -0.000018528 -0.000537787 4 1 -0.000210358 -0.000142958 0.000009327 5 1 0.000049391 -0.000052068 -0.000305806 6 6 0.000283123 0.000191703 0.000334482 7 1 0.000074028 0.000030517 -0.000051965 8 1 0.000025749 -0.000000558 0.000080994 9 6 0.000240866 -0.000160815 0.000117221 10 1 0.000067602 -0.000024612 0.000057268 11 6 -0.000248903 0.000225140 0.000632684 12 1 -0.000224580 0.000099189 0.000231696 13 1 -0.000109003 0.000158666 -0.000205323 14 6 0.000067058 -0.000277064 -0.000403619 15 1 -0.000037547 -0.000010815 -0.000077877 16 1 0.000072654 -0.000024338 -0.000034974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632684 RMS 0.000197927 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 13 Maximum DWI gradient std dev = 0.168149341 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 13.66473 # 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 -0.107829 1.369046 -0.454141 2 1 0 -0.220182 1.206582 -1.528090 3 6 0 1.142798 0.782064 0.135498 4 1 0 2.002512 1.033545 -0.519632 5 1 0 1.371484 1.253261 1.113806 6 6 0 -1.022610 2.036097 0.246122 7 1 0 -0.958406 2.210281 1.309733 8 1 0 -1.915073 2.453913 -0.195828 9 6 0 -0.046294 -1.393757 -0.448746 10 1 0 0.032417 -1.293364 -1.532349 11 6 0 1.065373 -0.747118 0.326623 12 1 0 2.030007 -1.206145 0.023902 13 1 0 0.960753 -0.969195 1.409221 14 6 0 -1.055158 -2.047417 0.124277 15 1 0 -1.170923 -2.158559 1.192232 16 1 0 -1.850158 -2.517400 -0.435166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091963 0.000000 3 C 1.502096 2.192135 0.000000 4 H 2.137847 2.446895 1.109750 0.000000 5 H 2.158757 3.084671 1.109689 1.764821 0.000000 6 C 1.331221 2.116557 2.504762 3.277629 2.664094 7 H 2.131292 3.099294 2.798873 3.674005 2.526393 8 H 2.123627 2.490665 3.500776 4.179684 3.736062 9 C 2.763494 2.820813 2.547445 3.177172 3.385021 10 H 2.875871 2.512679 2.884798 3.212690 3.909033 11 C 2.542469 2.984888 1.543023 2.182919 2.171377 12 H 3.380899 3.645995 2.180039 2.304864 2.769517 13 H 3.175116 3.841407 2.173112 2.969293 2.279315 14 C 3.592244 3.743796 3.582890 4.388199 4.214526 15 H 4.035432 4.430375 3.888091 4.815671 4.255643 16 H 4.259171 4.209435 4.491092 5.240173 5.195784 6 7 8 9 10 6 C 0.000000 7 H 1.079689 0.000000 8 H 1.079990 1.800356 0.000000 9 C 3.633172 4.112576 4.284959 0.000000 10 H 3.919357 4.618949 4.429570 1.091087 0.000000 11 C 3.480293 3.715965 4.404840 1.501713 2.195714 12 H 4.458698 4.717620 5.385904 2.137666 2.533750 13 H 3.783954 3.715123 4.750182 2.155560 3.101569 14 C 4.085461 4.420707 4.593897 1.331703 2.120336 15 H 4.302587 4.375583 4.873947 2.131319 3.101601 16 H 4.677962 5.117701 4.977495 2.125249 2.499233 11 12 13 14 15 11 C 0.000000 12 H 1.110344 0.000000 13 H 1.110082 1.765944 0.000000 14 C 2.495671 3.199383 2.622507 0.000000 15 H 2.782528 3.538084 2.450656 1.079945 0.000000 16 H 3.494931 4.121384 3.701341 1.079762 1.799597 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): 5.3317947 2.4180868 1.8980831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4785688575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000060 0.000039 -0.000035 Rot= 1.000000 0.000232 0.000008 0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.343123273032E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.81D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=2.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.38D-08 Max=8.30D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=7.98D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000223113 0.000023903 0.000061090 2 1 -0.000074426 -0.000014007 0.000087159 3 6 0.000232906 -0.000027656 -0.000623426 4 1 -0.000215449 -0.000150383 0.000000464 5 1 0.000055075 -0.000051094 -0.000318656 6 6 0.000308327 0.000199386 0.000389168 7 1 0.000080974 0.000031736 -0.000043039 8 1 0.000026986 -0.000000379 0.000090316 9 6 0.000285145 -0.000190005 0.000127050 10 1 0.000079466 -0.000032780 0.000065984 11 6 -0.000303697 0.000262911 0.000702425 12 1 -0.000233585 0.000104691 0.000247109 13 1 -0.000119396 0.000168240 -0.000207920 14 6 0.000066867 -0.000290112 -0.000448341 15 1 -0.000044994 -0.000005905 -0.000089487 16 1 0.000078915 -0.000028544 -0.000039896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702425 RMS 0.000219500 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000442 at pt 13 Maximum DWI gradient std dev = 0.148238951 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 13.93277 # 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 -0.112627 1.369090 -0.453961 2 1 0 -0.240167 1.200950 -1.525379 3 6 0 1.145046 0.782453 0.121000 4 1 0 1.993606 1.014363 -0.555451 5 1 0 1.397342 1.268295 1.086215 6 6 0 -1.017141 2.040931 0.254935 7 1 0 -0.938402 2.220929 1.316569 8 1 0 -1.915016 2.457314 -0.177339 9 6 0 -0.040949 -1.397943 -0.447582 10 1 0 0.052096 -1.302308 -1.530449 11 6 0 1.056511 -0.742100 0.340198 12 1 0 2.025509 -1.210893 0.067788 13 1 0 0.926536 -0.942751 1.424253 14 6 0 -1.054229 -2.053710 0.115200 15 1 0 -1.183607 -2.160226 1.182089 16 1 0 -1.839406 -2.530442 -0.452326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092005 0.000000 3 C 1.502153 2.191921 0.000000 4 H 2.138305 2.442400 1.109695 0.000000 5 H 2.159238 3.083244 1.109655 1.764958 0.000000 6 C 1.331183 2.116312 2.505345 3.282554 2.667906 7 H 2.131269 3.099123 2.799885 3.681974 2.533038 8 H 2.123525 2.490138 3.501163 4.183587 3.739258 9 C 2.767969 2.820564 2.546369 3.157574 3.395591 10 H 2.884845 2.520266 2.875422 3.176012 3.906996 11 C 2.540609 2.989514 1.542772 2.183001 2.171266 12 H 3.391189 3.672663 2.179788 2.311106 2.752845 13 H 3.154703 3.828443 2.173141 2.981301 2.285750 14 C 3.595291 3.734569 3.588964 4.376316 4.241319 15 H 4.034815 4.417914 3.899729 4.815780 4.292464 16 H 4.264754 4.199083 4.495656 5.221902 5.222456 6 7 8 9 10 6 C 0.000000 7 H 1.079660 0.000000 8 H 1.080007 1.800392 0.000000 9 C 3.643121 4.124789 4.295133 0.000000 10 H 3.938034 4.636788 4.453672 1.091057 0.000000 11 C 3.471680 3.703042 4.397052 1.501714 2.195906 12 H 4.457253 4.703364 5.389209 2.137954 2.541079 13 H 3.748004 3.674025 4.711682 2.155688 3.102288 14 C 4.097192 4.441761 4.601725 1.331724 2.120547 15 H 4.305466 4.390071 4.868745 2.131330 3.101749 16 H 4.698275 5.149400 4.995903 2.125329 2.499688 11 12 13 14 15 11 C 0.000000 12 H 1.110375 0.000000 13 H 1.110103 1.766250 0.000000 14 C 2.495229 3.193333 2.621312 0.000000 15 H 2.781724 3.527227 2.448181 1.079970 0.000000 16 H 3.494652 4.116953 3.700371 1.079751 1.799567 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): 5.3500180 2.4087297 1.8958312 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4635873370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000080 0.000040 -0.000038 Rot= 1.000000 0.000231 0.000018 0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.341540619240E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=7.77D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.01D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.23D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=2.36D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000237945 0.000032310 0.000060140 2 1 -0.000080068 -0.000013206 0.000084258 3 6 0.000231157 -0.000039773 -0.000697883 4 1 -0.000218295 -0.000155858 -0.000007054 5 1 0.000058871 -0.000050550 -0.000327237 6 6 0.000336499 0.000210119 0.000436497 7 1 0.000087595 0.000032568 -0.000036206 8 1 0.000028682 0.000000796 0.000098513 9 6 0.000325279 -0.000220536 0.000138301 10 1 0.000090078 -0.000040788 0.000074112 11 6 -0.000358057 0.000299239 0.000758057 12 1 -0.000240673 0.000110158 0.000258443 13 1 -0.000127829 0.000175187 -0.000209341 14 6 0.000070765 -0.000305307 -0.000486801 15 1 -0.000051333 -0.000001535 -0.000100037 16 1 0.000085275 -0.000032825 -0.000043763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758057 RMS 0.000238819 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 15 Maximum DWI gradient std dev = 0.136974097 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 14.20082 # 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 -0.117294 1.369332 -0.453783 2 1 0 -0.259769 1.196093 -1.522540 3 6 0 1.146999 0.782543 0.106476 4 1 0 1.984036 0.994526 -0.590452 5 1 0 1.422580 1.282379 1.058036 6 6 0 -1.011548 2.045575 0.263828 7 1 0 -0.918447 2.230756 1.323380 8 1 0 -1.914646 2.460825 -0.158577 9 6 0 -0.035339 -1.402381 -0.446293 10 1 0 0.072520 -1.312231 -1.528232 11 6 0 1.047444 -0.736786 0.353540 12 1 0 2.020262 -1.214424 0.111752 13 1 0 0.892198 -0.915861 1.438063 14 6 0 -1.053249 -2.059761 0.106191 15 1 0 -1.196776 -2.160924 1.171814 16 1 0 -1.828257 -2.543533 -0.469283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092040 0.000000 3 C 1.502215 2.191737 0.000000 4 H 2.138866 2.438048 1.109629 0.000000 5 H 2.159716 3.081739 1.109616 1.765107 0.000000 6 C 1.331150 2.116106 2.505860 3.287556 2.671743 7 H 2.131245 3.098975 2.800757 3.689908 2.539731 8 H 2.123435 2.489691 3.501507 4.187633 3.742454 9 C 2.772935 2.821479 2.545067 3.137486 3.405359 10 H 2.895039 2.530244 2.866157 3.139180 3.904286 11 C 2.538528 2.994078 1.542502 2.183064 2.171192 12 H 3.400702 3.698654 2.179563 2.318159 2.736184 13 H 3.133730 3.814780 2.173160 2.992751 2.293030 14 C 3.598370 3.725984 3.594410 4.363380 4.266807 15 H 4.033678 4.405347 3.910527 4.814562 4.327853 16 H 4.270615 4.189786 4.499603 5.202511 5.247690 6 7 8 9 10 6 C 0.000000 7 H 1.079634 0.000000 8 H 1.080021 1.800428 0.000000 9 C 3.653170 4.136581 4.305686 0.000000 10 H 3.957467 4.654725 4.478921 1.091033 0.000000 11 C 3.462517 3.689393 4.388731 1.501721 2.196060 12 H 4.454502 4.687570 5.391107 2.138279 2.548100 13 H 3.711223 3.632187 4.672220 2.155881 3.102884 14 C 4.108573 4.461867 4.609534 1.331739 2.120730 15 H 4.307363 4.403100 4.862698 2.131336 3.101877 16 H 4.718514 5.180273 5.014738 2.125397 2.500087 11 12 13 14 15 11 C 0.000000 12 H 1.110394 0.000000 13 H 1.110117 1.766570 0.000000 14 C 2.494866 3.187647 2.620526 0.000000 15 H 2.781054 3.516948 2.446402 1.079993 0.000000 16 H 3.494428 4.112813 3.699751 1.079742 1.799543 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): 5.3686616 2.3995169 1.8938559 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4505654415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000097 0.000042 -0.000041 Rot= 1.000000 0.000228 0.000028 0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.339816595631E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.19D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.23D-05 Max=2.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.68D-06 Max=2.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.50D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=7.89D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000250763 0.000044650 0.000059400 2 1 -0.000084580 -0.000011567 0.000082153 3 6 0.000220976 -0.000054283 -0.000758861 4 1 -0.000219611 -0.000159504 -0.000012555 5 1 0.000060586 -0.000050812 -0.000332244 6 6 0.000365834 0.000223829 0.000475585 7 1 0.000093550 0.000033087 -0.000031008 8 1 0.000030886 0.000002835 0.000105431 9 6 0.000361094 -0.000251231 0.000150441 10 1 0.000099263 -0.000048435 0.000081928 11 6 -0.000409572 0.000332798 0.000798381 12 1 -0.000246515 0.000115854 0.000265742 13 1 -0.000134040 0.000179559 -0.000210590 14 6 0.000077794 -0.000322064 -0.000517819 15 1 -0.000056476 0.000002251 -0.000109678 16 1 0.000091573 -0.000036967 -0.000046305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798381 RMS 0.000255315 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000291 at pt 11 Maximum DWI gradient std dev = 0.122820434 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 14.46887 # 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 -0.121853 1.369797 -0.453610 2 1 0 -0.279037 1.191960 -1.519572 3 6 0 1.148609 0.782342 0.091980 4 1 0 1.973808 0.974141 -0.624520 5 1 0 1.447076 1.295475 1.029403 6 6 0 -1.005780 2.050182 0.272774 7 1 0 -0.898450 2.239993 1.330135 8 1 0 -1.913884 2.464636 -0.139591 9 6 0 -0.029490 -1.407090 -0.444868 10 1 0 0.093596 -1.323064 -1.525658 11 6 0 1.038159 -0.731201 0.366611 12 1 0 2.014251 -1.216722 0.155643 13 1 0 0.857810 -0.888651 1.450613 14 6 0 -1.052170 -2.065714 0.097253 15 1 0 -1.210318 -2.160894 1.161377 16 1 0 -1.816655 -2.556829 -0.486011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092066 0.000000 3 C 1.502281 2.191589 0.000000 4 H 2.139521 2.433901 1.109555 0.000000 5 H 2.160183 3.080172 1.109572 1.765266 0.000000 6 C 1.331122 2.115941 2.506292 3.292560 2.675551 7 H 2.131217 3.098850 2.801468 3.697691 2.546379 8 H 2.123360 2.489333 3.501800 4.191764 3.745603 9 C 2.778436 2.823530 2.543567 3.117008 3.414320 10 H 2.906408 2.542486 2.857016 3.102322 3.900897 11 C 2.536254 2.998539 1.542217 2.183111 2.171157 12 H 3.409430 3.723877 2.179368 2.325977 2.719611 13 H 3.112297 3.800442 2.173169 3.003601 2.301100 14 C 3.601622 3.718104 3.599289 4.349508 4.291006 15 H 4.032211 4.392767 3.920560 4.812124 4.361841 16 H 4.276891 4.181619 4.502991 5.182137 5.271496 6 7 8 9 10 6 C 0.000000 7 H 1.079611 0.000000 8 H 1.080032 1.800462 0.000000 9 C 3.663452 4.148124 4.316757 0.000000 10 H 3.977660 4.672802 4.505311 1.091016 0.000000 11 C 3.452910 3.675163 4.379974 1.501732 2.196175 12 H 4.450502 4.670346 5.391642 2.138628 2.554799 13 H 3.673828 3.589899 4.632015 2.156137 3.103373 14 C 4.119898 4.481377 4.617653 1.331749 2.120883 15 H 4.308668 4.415150 4.856238 2.131338 3.101984 16 H 4.738969 5.210661 5.034339 2.125453 2.500420 11 12 13 14 15 11 C 0.000000 12 H 1.110403 0.000000 13 H 1.110124 1.766899 0.000000 14 C 2.494585 3.182316 2.620131 0.000000 15 H 2.780526 3.507251 2.445285 1.080014 0.000000 16 H 3.494258 4.108947 3.699472 1.079735 1.799526 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): 5.3880813 2.3902299 1.8920420 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4387169581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000111 0.000043 -0.000044 Rot= 1.000000 0.000225 0.000037 0.000080 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.337977170094E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.25D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.34D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.22D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=2.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.30D-07 Max=4.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.48D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=7.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000261042 0.000060174 0.000058898 2 1 -0.000087825 -0.000009222 0.000080544 3 6 0.000203286 -0.000070319 -0.000804824 4 1 -0.000219634 -0.000161249 -0.000015783 5 1 0.000060181 -0.000051948 -0.000333883 6 6 0.000394895 0.000240263 0.000505686 7 1 0.000098597 0.000033355 -0.000027187 8 1 0.000033565 0.000005612 0.000110913 9 6 0.000392114 -0.000281162 0.000162908 10 1 0.000106844 -0.000055557 0.000089582 11 6 -0.000456352 0.000362172 0.000822717 12 1 -0.000251281 0.000121729 0.000268929 13 1 -0.000137837 0.000181258 -0.000211982 14 6 0.000087194 -0.000339730 -0.000540658 15 1 -0.000060328 0.000005423 -0.000118501 16 1 0.000097624 -0.000040799 -0.000047360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822717 RMS 0.000268559 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000288 at pt 11 Maximum DWI gradient std dev = 0.114824251 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 14.73693 # 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 -0.126324 1.370506 -0.453440 2 1 0 -0.298011 1.188517 -1.516477 3 6 0 1.149838 0.781861 0.077557 4 1 0 1.962935 0.953315 -0.657567 5 1 0 1.470736 1.307558 1.000440 6 6 0 -0.999799 2.054876 0.281749 7 1 0 -0.878343 2.248819 1.336809 8 1 0 -1.912668 2.468903 -0.120419 9 6 0 -0.023423 -1.412090 -0.443301 10 1 0 0.115258 -1.334771 -1.522692 11 6 0 1.028649 -0.725369 0.379377 12 1 0 2.007478 -1.217783 0.199325 13 1 0 0.823434 -0.861242 1.461875 14 6 0 -1.050954 -2.071677 0.088387 15 1 0 -1.224158 -2.160312 1.150750 16 1 0 -1.804554 -2.570452 -0.502483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092082 0.000000 3 C 1.502348 2.191479 0.000000 4 H 2.140262 2.430005 1.109473 0.000000 5 H 2.160632 3.078556 1.109526 1.765428 0.000000 6 C 1.331099 2.115822 2.506631 3.297506 2.679280 7 H 2.131187 3.098752 2.801999 3.705229 2.552897 8 H 2.123300 2.489073 3.502035 4.195930 3.748662 9 C 2.784516 2.826705 2.541899 3.096235 3.422482 10 H 2.918935 2.556915 2.848031 3.065565 3.896847 11 C 2.533819 3.002873 1.541922 2.183146 2.171165 12 H 3.417375 3.748271 2.179208 2.334505 2.703188 13 H 3.090498 3.785464 2.173169 3.013821 2.309896 14 C 3.605155 3.710981 3.603648 4.334807 4.313930 15 H 4.030551 4.380240 3.929882 4.808559 4.394447 16 H 4.283692 4.174650 4.505871 5.160907 5.293890 6 7 8 9 10 6 C 0.000000 7 H 1.079591 0.000000 8 H 1.080040 1.800494 0.000000 9 C 3.674079 4.159559 4.328464 0.000000 10 H 3.998633 4.691066 4.532856 1.091007 0.000000 11 C 3.442949 3.660476 4.370871 1.501745 2.196251 12 H 4.445313 4.651791 5.390865 2.138990 2.561156 13 H 3.636017 3.547417 4.591272 2.156454 3.103769 14 C 4.131398 4.500560 4.626340 1.331754 2.121004 15 H 4.309676 4.426583 4.849695 2.131337 3.102071 16 H 4.759864 5.240824 5.054974 2.125496 2.500682 11 12 13 14 15 11 C 0.000000 12 H 1.110403 0.000000 13 H 1.110125 1.767234 0.000000 14 C 2.494387 3.177333 2.620105 0.000000 15 H 2.780146 3.498148 2.444792 1.080033 0.000000 16 H 3.494144 4.105342 3.699516 1.079730 1.799515 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): 5.4085646 2.3807011 1.8902926 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4273796326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000123 0.000044 -0.000046 Rot= 1.000000 0.000222 0.000045 0.000080 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.336050476687E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.63D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.66D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.48D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=7.72D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000268651 0.000078133 0.000058751 2 1 -0.000089753 -0.000006310 0.000079237 3 6 0.000179117 -0.000086914 -0.000834839 4 1 -0.000218400 -0.000160971 -0.000016730 5 1 0.000057730 -0.000053871 -0.000332176 6 6 0.000422442 0.000259109 0.000526223 7 1 0.000102558 0.000033441 -0.000024575 8 1 0.000036639 0.000009005 0.000114827 9 6 0.000417832 -0.000309505 0.000175110 10 1 0.000112660 -0.000061994 0.000097144 11 6 -0.000496839 0.000385972 0.000830881 12 1 -0.000254930 0.000127576 0.000267955 13 1 -0.000139107 0.000180167 -0.000213513 14 6 0.000098264 -0.000357635 -0.000554891 15 1 -0.000062808 0.000007954 -0.000126564 16 1 0.000103246 -0.000044155 -0.000046839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834839 RMS 0.000278256 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000285 at pt 23 Maximum DWI gradient std dev = 0.108788304 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 15.00498 # 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 -0.130728 1.371479 -0.453271 2 1 0 -0.316728 1.185741 -1.513253 3 6 0 1.150650 0.781111 0.063250 4 1 0 1.951432 0.932158 -0.689524 5 1 0 1.493479 1.318611 0.971270 6 6 0 -0.993574 2.059761 0.290733 7 1 0 -0.858070 2.257385 1.343379 8 1 0 -1.910944 2.473762 -0.101100 9 6 0 -0.017151 -1.417403 -0.441584 10 1 0 0.137461 -1.347334 -1.519304 11 6 0 1.018913 -0.719321 0.391802 12 1 0 1.999955 -1.217613 0.242669 13 1 0 0.789126 -0.833762 1.471836 14 6 0 -1.049572 -2.077738 0.079597 15 1 0 -1.238235 -2.159308 1.139908 16 1 0 -1.791918 -2.584500 -0.518672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092088 0.000000 3 C 1.502417 2.191411 0.000000 4 H 2.141077 2.426393 1.109386 0.000000 5 H 2.161055 3.076907 1.109477 1.765589 0.000000 6 C 1.331082 2.115750 2.506868 3.302341 2.682884 7 H 2.131152 3.098680 2.802333 3.712443 2.559208 8 H 2.123258 2.488915 3.502204 4.200088 3.751592 9 C 2.791218 2.831003 2.540095 3.075261 3.429859 10 H 2.932626 2.573479 2.839244 3.029044 3.892173 11 C 2.531258 3.007063 1.541621 2.183172 2.171212 12 H 3.424549 3.771789 2.179084 2.343684 2.686971 13 H 3.068429 3.769888 2.173160 3.023393 2.319351 14 C 3.609060 3.704662 3.607528 4.319380 4.335594 15 H 4.028802 4.367812 3.938531 4.803952 4.425677 16 H 4.291107 4.168944 4.508290 5.138944 5.314889 6 7 8 9 10 6 C 0.000000 7 H 1.079574 0.000000 8 H 1.080045 1.800522 0.000000 9 C 3.685154 4.171008 4.340916 0.000000 10 H 4.020419 4.709569 4.561583 1.091006 0.000000 11 C 3.432727 3.645455 4.361512 1.501759 2.196289 12 H 4.438998 4.632006 5.388836 2.139354 2.567150 13 H 3.597985 3.504989 4.550189 2.156825 3.104084 14 C 4.143260 4.519636 4.635813 1.331753 2.121089 15 H 4.310626 4.437691 4.843343 2.131335 3.102136 16 H 4.781386 5.270973 5.076864 2.125525 2.500869 11 12 13 14 15 11 C 0.000000 12 H 1.110396 0.000000 13 H 1.110122 1.767568 0.000000 14 C 2.494273 3.172700 2.620423 0.000000 15 H 2.779917 3.489656 2.444881 1.080050 0.000000 16 H 3.494085 4.101990 3.699864 1.079727 1.799512 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): 5.4303609 2.3707926 1.8885192 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4159484474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000132 0.000046 -0.000048 Rot= 1.000000 0.000218 0.000053 0.000080 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.334065857831E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.80D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.28D-07 Max=4.28D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.89D-09 Max=7.71D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000273678 0.000097760 0.000059161 2 1 -0.000090371 -0.000002990 0.000078118 3 6 0.000149603 -0.000103081 -0.000848530 4 1 -0.000215862 -0.000158567 -0.000015553 5 1 0.000053406 -0.000056398 -0.000327115 6 6 0.000447373 0.000279990 0.000536828 7 1 0.000105305 0.000033423 -0.000023072 8 1 0.000040004 0.000012880 0.000117070 9 6 0.000437797 -0.000335511 0.000186407 10 1 0.000116580 -0.000067592 0.000104617 11 6 -0.000529755 0.000402928 0.000823185 12 1 -0.000257307 0.000133101 0.000262841 13 1 -0.000137830 0.000176217 -0.000214980 14 6 0.000110330 -0.000375095 -0.000560380 15 1 -0.000063851 0.000009818 -0.000133875 16 1 0.000108255 -0.000046886 -0.000044721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848530 RMS 0.000284242 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000279 at pt 23 Maximum DWI gradient std dev = 0.104353988 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 15.27304 # 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 -0.135086 1.372732 -0.453096 2 1 0 -0.335224 1.183607 -1.509893 3 6 0 1.151013 0.780107 0.049102 4 1 0 1.939319 0.910783 -0.720335 5 1 0 1.515235 1.328624 0.942018 6 6 0 -0.987080 2.064935 0.299704 7 1 0 -0.837588 2.265834 1.349820 8 1 0 -1.908665 2.479340 -0.081675 9 6 0 -0.010684 -1.423054 -0.439718 10 1 0 0.160169 -1.360753 -1.515468 11 6 0 1.008953 -0.713090 0.403853 12 1 0 1.991706 -1.216229 0.285547 13 1 0 0.754947 -0.806343 1.480486 14 6 0 -1.048001 -2.083968 0.070886 15 1 0 -1.252502 -2.157988 1.128827 16 1 0 -1.778719 -2.599056 -0.534545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092082 0.000000 3 C 1.502484 2.191388 0.000000 4 H 2.141954 2.423093 1.109295 0.000000 5 H 2.161446 3.075239 1.109426 1.765744 0.000000 6 C 1.331070 2.115727 2.506996 3.307017 2.686318 7 H 2.131114 3.098636 2.802461 3.719263 2.565237 8 H 2.123233 2.488865 3.502303 4.204193 3.754355 9 C 2.798584 2.836421 2.538189 3.054185 3.436474 10 H 2.947499 2.592144 2.830712 2.992906 3.886925 11 C 2.528605 3.011096 1.541320 2.183195 2.171299 12 H 3.430970 3.794393 2.178997 2.353449 2.671002 13 H 3.046189 3.753764 2.173144 3.032305 2.329393 14 C 3.613412 3.699184 3.610965 4.303329 4.356011 15 H 4.027045 4.355514 3.946530 4.798383 4.455528 16 H 4.299217 4.164556 4.510291 5.116375 5.334514 6 7 8 9 10 6 C 0.000000 7 H 1.079561 0.000000 8 H 1.080046 1.800546 0.000000 9 C 3.696777 4.182596 4.354217 0.000000 10 H 4.043064 4.728375 4.591531 1.091013 0.000000 11 C 3.422341 3.630228 4.351993 1.501772 2.196291 12 H 4.431637 4.611111 5.385627 2.139708 2.572755 13 H 3.559936 3.462877 4.508979 2.157245 3.104331 14 C 4.155655 4.538802 4.646267 1.331747 2.121140 15 H 4.311725 4.448730 4.837425 2.131332 3.102180 16 H 4.803695 5.301294 5.100205 2.125541 2.500978 11 12 13 14 15 11 C 0.000000 12 H 1.110382 0.000000 13 H 1.110115 1.767897 0.000000 14 C 2.494240 3.168417 2.621053 0.000000 15 H 2.779837 3.481798 2.445498 1.080065 0.000000 16 H 3.494077 4.098886 3.700491 1.079727 1.799514 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): 5.4536999 2.3603839 1.8866362 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4038342498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000138 0.000048 -0.000050 Rot= 1.000000 0.000213 0.000060 0.000080 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.332052975871E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.03D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.20D-05 Max=2.54D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.27D-07 Max=4.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.90D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000276341 0.000118272 0.000060382 2 1 -0.000089733 0.000000571 0.000077135 3 6 0.000115990 -0.000117864 -0.000846026 4 1 -0.000211947 -0.000154000 -0.000012544 5 1 0.000047460 -0.000059281 -0.000318722 6 6 0.000468698 0.000302433 0.000537360 7 1 0.000106744 0.000033388 -0.000022604 8 1 0.000043530 0.000017089 0.000117574 9 6 0.000451673 -0.000358483 0.000196140 10 1 0.000118511 -0.000072201 0.000111947 11 6 -0.000554094 0.000411979 0.000800394 12 1 -0.000258213 0.000137967 0.000253737 13 1 -0.000134086 0.000169417 -0.000216076 14 6 0.000122742 -0.000391428 -0.000557237 15 1 -0.000063419 0.000010998 -0.000140427 16 1 0.000112485 -0.000048857 -0.000041032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846026 RMS 0.000286472 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 23 Maximum DWI gradient std dev = 0.101257873 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 15.54109 # 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 -0.139421 1.374284 -0.452905 2 1 0 -0.353535 1.182093 -1.506388 3 6 0 1.150898 0.778865 0.035157 4 1 0 1.926615 0.889313 -0.749947 5 1 0 1.535937 1.337591 0.912815 6 6 0 -0.980297 2.070497 0.308639 7 1 0 -0.816858 2.274308 1.356102 8 1 0 -1.905790 2.485760 -0.062191 9 6 0 -0.004030 -1.429067 -0.437703 10 1 0 0.183352 -1.375031 -1.511162 11 6 0 0.998777 -0.706717 0.415492 12 1 0 1.982764 -1.213656 0.327824 13 1 0 0.720957 -0.779130 1.487828 14 6 0 -1.046217 -2.090433 0.062259 15 1 0 -1.266912 -2.156444 1.117486 16 1 0 -1.764932 -2.614194 -0.550065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092066 0.000000 3 C 1.502549 2.191409 0.000000 4 H 2.142881 2.420125 1.109200 0.000000 5 H 2.161796 3.073569 1.109375 1.765888 0.000000 6 C 1.331065 2.115754 2.507010 3.311486 2.689538 7 H 2.131072 3.098620 2.802376 3.725628 2.570913 8 H 2.123227 2.488925 3.502329 4.208204 3.756916 9 C 2.806659 2.842955 2.536221 3.033112 3.442353 10 H 2.963583 2.612883 2.822502 2.957308 3.881168 11 C 2.525901 3.014958 1.541022 2.183219 2.171420 12 H 3.436661 3.816050 2.178943 2.363730 2.655320 13 H 3.023886 3.737145 2.173120 3.040551 2.339944 14 C 3.618278 3.694576 3.613990 4.286759 4.375193 15 H 4.025345 4.343363 3.953894 4.791926 4.483986 16 H 4.308095 4.161537 4.511918 5.093333 5.352790 6 7 8 9 10 6 C 0.000000 7 H 1.079551 0.000000 8 H 1.080044 1.800567 0.000000 9 C 3.709052 4.194450 4.368474 0.000000 10 H 4.066623 4.747557 4.622742 1.091029 0.000000 11 C 3.411901 3.614939 4.342418 1.501783 2.196259 12 H 4.423320 4.589241 5.381323 2.140043 2.577944 13 H 3.522091 3.421361 4.467871 2.157706 3.104522 14 C 4.168739 4.558245 4.657885 1.331737 2.121154 15 H 4.313167 4.459938 4.832170 2.131329 3.102203 16 H 4.826940 5.331957 5.125172 2.125542 2.501008 11 12 13 14 15 11 C 0.000000 12 H 1.110362 0.000000 13 H 1.110104 1.768213 0.000000 14 C 2.494283 3.164489 2.621959 0.000000 15 H 2.779901 3.474595 2.446583 1.080078 0.000000 16 H 3.494117 4.096025 3.701367 1.079730 1.799524 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): 5.4788032 2.3493649 1.8845574 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3904375292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000142 0.000051 -0.000051 Rot= 1.000000 0.000209 0.000068 0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.330040951785E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.26D-07 Max=4.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.91D-09 Max=7.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000276988 0.000138759 0.000062715 2 1 -0.000087951 0.000004175 0.000076278 3 6 0.000079584 -0.000130441 -0.000828003 4 1 -0.000206591 -0.000147300 -0.000008078 5 1 0.000040200 -0.000062238 -0.000307078 6 6 0.000485609 0.000325955 0.000527899 7 1 0.000106847 0.000033429 -0.000023104 8 1 0.000047068 0.000021478 0.000116316 9 6 0.000459300 -0.000377750 0.000203688 10 1 0.000118413 -0.000075677 0.000119047 11 6 -0.000569150 0.000412332 0.000763765 12 1 -0.000257436 0.000141819 0.000240892 13 1 -0.000128030 0.000159874 -0.000216433 14 6 0.000134864 -0.000405951 -0.000545849 15 1 -0.000061507 0.000011475 -0.000146171 16 1 0.000115769 -0.000049939 -0.000035884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828003 RMS 0.000285030 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000260 at pt 23 Maximum DWI gradient std dev = 0.099317406 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 15.80914 # 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 -0.143760 1.376147 -0.452680 2 1 0 -0.371703 1.181160 -1.502714 3 6 0 1.150275 0.777400 0.021463 4 1 0 1.913344 0.867878 -0.778317 5 1 0 1.555522 1.345508 0.883802 6 6 0 -0.973207 2.076547 0.317509 7 1 0 -0.795848 2.282964 1.362187 8 1 0 -1.902278 2.493146 -0.042708 9 6 0 0.002805 -1.435469 -0.435545 10 1 0 0.206980 -1.390180 -1.506366 11 6 0 0.988398 -0.700249 0.426680 12 1 0 1.973175 -1.209932 0.369357 13 1 0 0.687228 -0.752282 1.493869 14 6 0 -1.044202 -2.097192 0.053723 15 1 0 -1.281417 -2.154758 1.105868 16 1 0 -1.750542 -2.629976 -0.565189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092039 0.000000 3 C 1.502610 2.191473 0.000000 4 H 2.143841 2.417507 1.109103 0.000000 5 H 2.162102 3.071916 1.109324 1.766014 0.000000 6 C 1.331065 2.115830 2.506911 3.315704 2.692504 7 H 2.131028 3.098633 2.802081 3.731481 2.576163 8 H 2.123240 2.489092 3.502282 4.212077 3.759238 9 C 2.815486 2.850589 2.534233 3.012152 3.447527 10 H 2.980912 2.635655 2.814688 2.922423 3.874978 11 C 2.523188 3.018632 1.540732 2.183247 2.171569 12 H 3.441652 3.836721 2.178919 2.374454 2.639955 13 H 3.001634 3.720087 2.173090 3.048132 2.350923 14 C 3.623717 3.690847 3.616635 4.269779 4.393151 15 H 4.023758 4.331354 3.960632 4.784661 4.511030 16 H 4.317804 4.159917 4.513216 5.069958 5.369740 6 7 8 9 10 6 C 0.000000 7 H 1.079544 0.000000 8 H 1.080039 1.800582 0.000000 9 C 3.722090 4.206713 4.383797 0.000000 10 H 4.091157 4.767205 4.655264 1.091053 0.000000 11 C 3.401531 3.599760 4.332910 1.501791 2.196198 12 H 4.414160 4.566566 5.376032 2.140349 2.582686 13 H 3.484701 3.380765 4.427122 2.158198 3.104668 14 C 4.182670 4.578157 4.670845 1.331722 2.121133 15 H 4.315142 4.471560 4.827805 2.131327 3.102205 16 H 4.851265 5.363133 5.151930 2.125531 2.500961 11 12 13 14 15 11 C 0.000000 12 H 1.110337 0.000000 13 H 1.110092 1.768511 0.000000 14 C 2.494395 3.160920 2.623100 0.000000 15 H 2.780099 3.468070 2.448070 1.080090 0.000000 16 H 3.494201 4.093406 3.702456 1.079735 1.799540 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): 5.5058940 2.3376316 1.8821927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3751339690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000143 0.000053 -0.000052 Rot= 1.000000 0.000204 0.000075 0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.328057521751E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.17D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.24D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=7.64D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000276046 0.000158325 0.000066487 2 1 -0.000085156 0.000007616 0.000075591 3 6 0.000041722 -0.000140099 -0.000795593 4 1 -0.000199754 -0.000138600 -0.000002612 5 1 0.000032000 -0.000064964 -0.000292365 6 6 0.000497488 0.000349929 0.000508789 7 1 0.000105609 0.000033642 -0.000024551 8 1 0.000050474 0.000025866 0.000113330 9 6 0.000460646 -0.000392697 0.000208446 10 1 0.000116284 -0.000077882 0.000125776 11 6 -0.000574518 0.000403551 0.000714953 12 1 -0.000254752 0.000144306 0.000224706 13 1 -0.000119936 0.000147806 -0.000215623 14 6 0.000146113 -0.000418009 -0.000526858 15 1 -0.000058144 0.000011249 -0.000151052 16 1 0.000117971 -0.000050038 -0.000029425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795593 RMS 0.000280112 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000247 at pt 23 Maximum DWI gradient std dev = 0.098417695 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 16.07719 # 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 -0.148132 1.378331 -0.452400 2 1 0 -0.389781 1.180754 -1.498840 3 6 0 1.149111 0.775733 0.008074 4 1 0 1.899530 0.846619 -0.805400 5 1 0 1.573922 1.352376 0.855133 6 6 0 -0.965795 2.083196 0.326281 7 1 0 -0.774526 2.291984 1.368026 8 1 0 -1.898094 2.501622 -0.023296 9 6 0 0.009814 -1.442289 -0.433255 10 1 0 0.231019 -1.406202 -1.501070 11 6 0 0.977836 -0.693744 0.437374 12 1 0 1.962997 -1.205110 0.409989 13 1 0 0.653838 -0.725974 1.498628 14 6 0 -1.041933 -2.104302 0.045286 15 1 0 -1.295961 -2.153012 1.093958 16 1 0 -1.735540 -2.646457 -0.579870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092002 0.000000 3 C 1.502664 2.191580 0.000000 4 H 2.144818 2.415253 1.109005 0.000000 5 H 2.162356 3.070305 1.109275 1.766120 0.000000 6 C 1.331072 2.115954 2.506700 3.319625 2.695171 7 H 2.130982 3.098674 2.801583 3.736768 2.580917 8 H 2.123271 2.489363 3.502162 4.215764 3.761290 9 C 2.825103 2.859284 2.532269 2.991423 3.452032 10 H 2.999514 2.660402 2.807356 2.888440 3.868441 11 C 2.520515 3.022093 1.540453 2.183283 2.171738 12 H 3.445975 3.856363 2.178917 2.385537 2.624932 13 H 2.979557 3.702643 2.173055 3.055052 2.362241 14 C 3.629780 3.687984 3.618931 4.252506 4.409895 15 H 4.022327 4.319464 3.966745 4.776663 4.536631 16 H 4.328398 4.159702 4.514230 5.046402 5.385392 6 7 8 9 10 6 C 0.000000 7 H 1.079541 0.000000 8 H 1.080030 1.800592 0.000000 9 C 3.736008 4.219549 4.400297 0.000000 10 H 4.116731 4.787422 4.689139 1.091083 0.000000 11 C 3.391377 3.584893 4.323604 1.501793 2.196110 12 H 4.404292 4.543295 5.369880 2.140615 2.586954 13 H 3.448049 3.341459 4.387024 2.158713 3.104782 14 C 4.197606 4.598747 4.685322 1.331704 2.121077 15 H 4.317847 4.483860 4.824566 2.131327 3.102187 16 H 4.876806 5.395002 5.180629 2.125507 2.500840 11 12 13 14 15 11 C 0.000000 12 H 1.110309 0.000000 13 H 1.110078 1.768786 0.000000 14 C 2.494570 3.157714 2.624429 0.000000 15 H 2.780418 3.462244 2.449880 1.080100 0.000000 16 H 3.494322 4.091024 3.703719 1.079742 1.799560 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): 5.5352024 2.3250845 1.8794479 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3572697379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000141 0.000057 -0.000052 Rot= 1.000000 0.000200 0.000081 0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.326128205007E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.19D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.17D-05 Max=2.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.56D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.39D-08 Max=8.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=9.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000274017 0.000176009 0.000072005 2 1 -0.000081527 0.000010672 0.000075157 3 6 0.000003746 -0.000146297 -0.000750423 4 1 -0.000191435 -0.000128126 0.000003360 5 1 0.000023259 -0.000067154 -0.000274853 6 6 0.000503975 0.000373644 0.000480614 7 1 0.000103105 0.000034114 -0.000026905 8 1 0.000053584 0.000030072 0.000108694 9 6 0.000455870 -0.000402738 0.000209932 10 1 0.000112190 -0.000078689 0.000131944 11 6 -0.000570145 0.000385603 0.000656048 12 1 -0.000249978 0.000145105 0.000205702 13 1 -0.000110150 0.000133549 -0.000213234 14 6 0.000155963 -0.000426994 -0.000501177 15 1 -0.000053410 0.000010313 -0.000154966 16 1 0.000118970 -0.000049085 -0.000021897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750423 RMS 0.000272035 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000232 at pt 23 Maximum DWI gradient std dev = 0.098368984 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 16.34523 # 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 -0.152572 1.380836 -0.452030 2 1 0 -0.407831 1.180789 -1.494716 3 6 0 1.147377 0.773882 -0.004947 4 1 0 1.885197 0.825689 -0.831153 5 1 0 1.591071 1.358201 0.826974 6 6 0 -0.958050 2.090563 0.334912 7 1 0 -0.752861 2.301585 1.373554 8 1 0 -1.893206 2.511315 -0.004042 9 6 0 0.016992 -1.449549 -0.430847 10 1 0 0.255424 -1.423090 -1.495268 11 6 0 0.967120 -0.687265 0.447531 12 1 0 1.952301 -1.199254 0.449550 13 1 0 0.620880 -0.700400 1.502133 14 6 0 -1.039392 -2.111814 0.036956 15 1 0 -1.310478 -2.151296 1.081747 16 1 0 -1.719928 -2.663678 -0.594059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091957 0.000000 3 C 1.502712 2.191724 0.000000 4 H 2.145792 2.413376 1.108909 0.000000 5 H 2.162558 3.068767 1.109228 1.766201 0.000000 6 C 1.331084 2.116122 2.506387 3.323201 2.697498 7 H 2.130935 3.098743 2.800901 3.741437 2.585100 8 H 2.123319 2.489729 3.501974 4.219215 3.763037 9 C 2.835539 2.868966 2.530376 2.971051 3.455908 10 H 3.019405 2.687023 2.800592 2.855558 3.861650 11 C 2.517928 3.025300 1.540188 2.183330 2.171917 12 H 3.449668 3.874919 2.178930 2.396894 2.610271 13 H 2.957791 3.684864 2.173016 3.061319 2.373805 14 C 3.636504 3.685936 3.620905 4.235063 4.425434 15 H 4.021091 4.307635 3.972231 4.768015 4.560753 16 H 4.339916 4.160854 4.515009 5.022830 5.399774 6 7 8 9 10 6 C 0.000000 7 H 1.079542 0.000000 8 H 1.080019 1.800596 0.000000 9 C 3.750931 4.233148 4.418084 0.000000 10 H 4.143408 4.808324 4.724395 1.091120 0.000000 11 C 3.381611 3.570585 4.314661 1.501788 2.196000 12 H 4.393880 4.519686 5.363022 2.140834 2.590716 13 H 3.412462 3.303878 4.347909 2.159239 3.104875 14 C 4.213712 4.620247 4.701489 1.331684 2.120990 15 H 4.321497 4.497137 4.822702 2.131329 3.102150 16 H 4.903698 5.427758 5.211401 2.125474 2.500651 11 12 13 14 15 11 C 0.000000 12 H 1.110279 0.000000 13 H 1.110063 1.769030 0.000000 14 C 2.494795 3.154874 2.625897 0.000000 15 H 2.780840 3.457135 2.451931 1.080108 0.000000 16 H 3.494473 4.088878 3.705113 1.079751 1.799585 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): 5.5669695 2.3116297 1.8762240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3361686015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000137 0.000061 -0.000052 Rot= 1.000000 0.000195 0.000087 0.000079 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.324275505366E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.19D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.15D-05 Max=2.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.40D-08 Max=8.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=9.35D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000271500 0.000190848 0.000079538 2 1 -0.000077273 0.000013127 0.000075120 3 6 -0.000033070 -0.000148715 -0.000694542 4 1 -0.000181672 -0.000116193 0.000009324 5 1 0.000014396 -0.000068514 -0.000254912 6 6 0.000505047 0.000396281 0.000444213 7 1 0.000099459 0.000034912 -0.000030178 8 1 0.000056256 0.000033912 0.000102559 9 6 0.000445291 -0.000407359 0.000207778 10 1 0.000106258 -0.000077996 0.000137301 11 6 -0.000556355 0.000358945 0.000589496 12 1 -0.000242945 0.000143936 0.000184522 13 1 -0.000099106 0.000117560 -0.000208850 14 6 0.000163985 -0.000432376 -0.000469987 15 1 -0.000047444 0.000008688 -0.000157760 16 1 0.000118673 -0.000047056 -0.000013621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694542 RMS 0.000261231 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000215 at pt 11 Maximum DWI gradient std dev = 0.099149442 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 16.61327 # 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 -0.157122 1.383651 -0.451531 2 1 0 -0.425937 1.181130 -1.490271 3 6 0 1.145041 0.771869 -0.017531 4 1 0 1.870375 0.805254 -0.855533 5 1 0 1.606896 1.362993 0.799509 6 6 0 -0.949960 2.098778 0.343350 7 1 0 -0.730813 2.312033 1.378683 8 1 0 -1.887590 2.522349 0.014948 9 6 0 0.024328 -1.457269 -0.428344 10 1 0 0.280134 -1.440812 -1.488968 11 6 0 0.956288 -0.680891 0.457103 12 1 0 1.941179 -1.192454 0.487851 13 1 0 0.588467 -0.675777 1.504428 14 6 0 -1.036557 -2.119779 0.028742 15 1 0 -1.324885 -2.149709 1.069232 16 1 0 -1.703720 -2.681664 -0.607704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091905 0.000000 3 C 1.502751 2.191900 0.000000 4 H 2.146742 2.411892 1.108815 0.000000 5 H 2.162703 3.067340 1.109185 1.766255 0.000000 6 C 1.331102 2.116328 2.505983 3.326381 2.699439 7 H 2.130891 3.098837 2.800062 3.745434 2.588629 8 H 2.123383 2.490177 3.501726 4.222375 3.764449 9 C 2.846803 2.879509 2.528600 2.951167 3.459194 10 H 3.040570 2.715348 2.794486 2.823990 3.854705 11 C 2.515479 3.028189 1.539941 2.183390 2.172094 12 H 3.452771 3.892313 2.178948 2.408429 2.595994 13 H 2.936482 3.666788 2.172973 3.066945 2.385517 14 C 3.643912 3.684597 3.622587 4.217583 4.439778 15 H 4.020077 4.295770 3.977085 4.758803 4.583357 16 H 4.352372 4.163271 4.515599 4.999417 5.412918 6 7 8 9 10 6 C 0.000000 7 H 1.079546 0.000000 8 H 1.080005 1.800594 0.000000 9 C 3.766991 4.247731 4.437262 0.000000 10 H 4.171237 4.830040 4.761033 1.091160 0.000000 11 C 3.372430 3.557136 4.306262 1.501775 2.195873 12 H 4.383124 4.496059 5.355639 2.140994 2.593948 13 H 3.378316 3.268535 4.310153 2.159766 3.104958 14 C 4.231159 4.642928 4.719513 1.331662 2.120875 15 H 4.326328 4.511742 4.822476 2.131333 3.102097 16 H 4.932067 5.461620 5.244354 2.125432 2.500403 11 12 13 14 15 11 C 0.000000 12 H 1.110248 0.000000 13 H 1.110049 1.769240 0.000000 14 C 2.495060 3.152399 2.627450 0.000000 15 H 2.781345 3.452754 2.454136 1.080115 0.000000 16 H 3.494646 4.086964 3.706589 1.079762 1.799613 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): 5.6014497 2.2971818 1.8724194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3111530365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000129 0.000065 -0.000052 Rot= 1.000000 0.000191 0.000091 0.000078 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.322518135423E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.17D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.15D-05 Max=2.41D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.18D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.00D-07 Max=4.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.42D-08 Max=8.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=9.25D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000269202 0.000202009 0.000089377 2 1 -0.000072610 0.000014785 0.000075693 3 6 -0.000067562 -0.000147216 -0.000630377 4 1 -0.000170553 -0.000103210 0.000014774 5 1 0.000005837 -0.000068779 -0.000233015 6 6 0.000501078 0.000416872 0.000400604 7 1 0.000094857 0.000036061 -0.000034431 8 1 0.000058350 0.000037200 0.000095130 9 6 0.000429385 -0.000406159 0.000201797 10 1 0.000098685 -0.000075737 0.000141515 11 6 -0.000533865 0.000324486 0.000518033 12 1 -0.000233535 0.000140588 0.000161929 13 1 -0.000087319 0.000100410 -0.000202107 14 6 0.000169879 -0.000433724 -0.000434703 15 1 -0.000040450 0.000006402 -0.000159227 16 1 0.000117025 -0.000043988 -0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630377 RMS 0.000248232 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 11 Maximum DWI gradient std dev = 0.100622244 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 16.88130 # 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 -0.161832 1.386747 -0.450846 2 1 0 -0.444210 1.181579 -1.485403 3 6 0 1.142075 0.769719 -0.029594 4 1 0 1.855098 0.785493 -0.878488 5 1 0 1.621320 1.366771 0.772940 6 6 0 -0.941517 2.107985 0.351527 7 1 0 -0.708333 2.323650 1.383297 8 1 0 -1.881230 2.534837 0.033548 9 6 0 0.031807 -1.465456 -0.425777 10 1 0 0.305060 -1.459300 -1.482196 11 6 0 0.945392 -0.674709 0.466044 12 1 0 1.929737 -1.184821 0.524683 13 1 0 0.556735 -0.652342 1.505573 14 6 0 -1.033407 -2.128241 0.020651 15 1 0 -1.339074 -2.148371 1.056422 16 1 0 -1.686949 -2.700414 -0.620761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091850 0.000000 3 C 1.502780 2.192100 0.000000 4 H 2.147648 2.410818 1.108726 0.000000 5 H 2.162795 3.066075 1.109147 1.766281 0.000000 6 C 1.331126 2.116566 2.505506 3.329111 2.700947 7 H 2.130852 3.098955 2.799102 3.748703 2.591415 8 H 2.123459 2.490692 3.501428 4.225182 3.765493 9 C 2.858878 2.890708 2.526987 2.931912 3.461933 10 H 3.062948 2.745115 2.789116 2.793953 3.847707 11 C 2.513212 3.030667 1.539713 2.183465 2.172258 12 H 3.455326 3.908442 2.178959 2.420041 2.582126 13 H 2.915785 3.648437 2.172929 3.071949 2.397272 14 C 3.651998 3.683783 3.624006 4.200209 4.452934 15 H 4.019305 4.283716 3.981304 4.749123 4.604402 16 H 4.365746 4.166759 4.516047 4.976351 5.424854 6 7 8 9 10 6 C 0.000000 7 H 1.079553 0.000000 8 H 1.079988 1.800586 0.000000 9 C 3.784315 4.263552 4.457918 0.000000 10 H 4.200240 4.852703 4.799007 1.091203 0.000000 11 C 3.364064 3.544901 4.298609 1.501753 2.195733 12 H 4.372259 4.472807 5.347947 2.141091 2.596628 13 H 3.346041 3.236028 4.274183 2.160282 3.105041 14 C 4.250122 4.667099 4.739543 1.331639 2.120737 15 H 4.332608 4.528096 4.824172 2.131338 3.102028 16 H 4.962028 5.496832 5.279557 2.125385 2.500107 11 12 13 14 15 11 C 0.000000 12 H 1.110219 0.000000 13 H 1.110035 1.769411 0.000000 14 C 2.495351 3.150288 2.629034 0.000000 15 H 2.781908 3.449102 2.456406 1.080119 0.000000 16 H 3.494831 4.085277 3.708100 1.079773 1.799641 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): 5.6389093 2.2816705 1.8679335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2815836066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000118 0.000071 -0.000053 Rot= 1.000000 0.000187 0.000094 0.000078 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.320870383808E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.35D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.49D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.16D-07 Max=3.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.00D-07 Max=4.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.44D-08 Max=8.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.94D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000267925 0.000208870 0.000101716 2 1 -0.000067760 0.000015516 0.000077182 3 6 -0.000098721 -0.000141926 -0.000560604 4 1 -0.000158217 -0.000089651 0.000019253 5 1 -0.000002019 -0.000067739 -0.000209710 6 6 0.000492880 0.000434317 0.000350996 7 1 0.000089536 0.000037519 -0.000039804 8 1 0.000059749 0.000039775 0.000086677 9 6 0.000408747 -0.000398907 0.000192003 10 1 0.000089763 -0.000071909 0.000144139 11 6 -0.000503783 0.000283706 0.000444591 12 1 -0.000221687 0.000134940 0.000138774 13 1 -0.000075344 0.000082768 -0.000192723 14 6 0.000173494 -0.000430789 -0.000396933 15 1 -0.000032722 0.000003511 -0.000159065 16 1 0.000114007 -0.000040000 0.000003509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560604 RMS 0.000233661 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000176 at pt 11 Maximum DWI gradient std dev = 0.102642041 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 17.14932 # 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 -0.166763 1.390066 -0.449910 2 1 0 -0.462791 1.181856 -1.479975 3 6 0 1.138455 0.767459 -0.041042 4 1 0 1.839411 0.766601 -0.899964 5 1 0 1.634261 1.369567 0.747487 6 6 0 -0.932713 2.118333 0.359361 7 1 0 -0.685353 2.336827 1.387239 8 1 0 -1.874127 2.548872 0.051607 9 6 0 0.039406 -1.474098 -0.423188 10 1 0 0.330079 -1.478426 -1.475000 11 6 0 0.934500 -0.668819 0.474309 12 1 0 1.918107 -1.176493 0.559817 13 1 0 0.525845 -0.630352 1.505652 14 6 0 -1.029922 -2.137235 0.012692 15 1 0 -1.352912 -2.147428 1.043340 16 1 0 -1.669670 -2.719895 -0.633189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091796 0.000000 3 C 1.502800 2.192315 0.000000 4 H 2.148486 2.410184 1.108642 0.000000 5 H 2.162837 3.065036 1.109114 1.766281 0.000000 6 C 1.331154 2.116830 2.504979 3.331329 2.701970 7 H 2.130823 3.099097 2.798067 3.751179 2.593354 8 H 2.123545 2.491253 3.501095 4.227569 3.766137 9 C 2.871699 2.902257 2.525574 2.913429 3.464170 10 H 3.086407 2.775927 2.784548 2.765663 3.840755 11 C 2.511168 3.032597 1.539505 2.183557 2.172397 12 H 3.457377 3.923167 2.178953 2.431618 2.568699 13 H 2.895862 3.629802 2.172885 3.076349 2.408958 14 C 3.660723 3.683213 3.625188 4.183094 4.464913 15 H 4.018783 4.271249 3.984891 4.739085 4.623850 16 H 4.379966 4.171003 4.516397 4.953834 5.435616 6 7 8 9 10 6 C 0.000000 7 H 1.079564 0.000000 8 H 1.079971 1.800572 0.000000 9 C 3.803020 4.280896 4.480103 0.000000 10 H 4.230390 4.876440 4.838200 1.091246 0.000000 11 C 3.356771 3.534299 4.291922 1.501722 2.195585 12 H 4.361563 4.450399 5.340193 2.141118 2.598745 13 H 3.316118 3.207051 4.240469 2.160776 3.105131 14 C 4.270771 4.693116 4.761701 1.331617 2.120580 15 H 4.340635 4.546696 4.828089 2.131344 3.101945 16 H 4.993667 5.533665 5.317015 2.125335 2.499778 11 12 13 14 15 11 C 0.000000 12 H 1.110193 0.000000 13 H 1.110021 1.769539 0.000000 14 C 2.495654 3.148531 2.630596 0.000000 15 H 2.782505 3.446168 2.458653 1.080121 0.000000 16 H 3.495020 4.083809 3.709597 1.079784 1.799668 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): 5.6796212 2.2650506 1.8626726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2469188251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000105 0.000077 -0.000053 Rot= 1.000000 0.000183 0.000094 0.000077 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.319341601616E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.14D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.99D-08 Max=5.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.46D-08 Max=8.11D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.94D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000268616 0.000211219 0.000116743 2 1 -0.000062912 0.000015303 0.000080030 3 6 -0.000125774 -0.000133201 -0.000488028 4 1 -0.000144851 -0.000076024 0.000022384 5 1 -0.000008816 -0.000065252 -0.000185600 6 6 0.000481748 0.000447398 0.000296665 7 1 0.000083754 0.000039139 -0.000046579 8 1 0.000060367 0.000041524 0.000077515 9 6 0.000384085 -0.000385651 0.000178637 10 1 0.000079884 -0.000066605 0.000144623 11 6 -0.000467567 0.000238542 0.000372137 12 1 -0.000207413 0.000126980 0.000115952 13 1 -0.000063754 0.000065365 -0.000180540 14 6 0.000174864 -0.000423539 -0.000358391 15 1 -0.000024648 0.000000112 -0.000156883 16 1 0.000109648 -0.000035311 0.000011334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488028 RMS 0.000218211 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000197 at pt 15 Maximum DWI gradient std dev = 0.104966626 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26800 NET REACTION COORDINATE UP TO THIS POINT = 17.41732 # 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 -0.171983 1.393520 -0.448639 2 1 0 -0.481860 1.181581 -1.473806 3 6 0 1.134168 0.765117 -0.051763 4 1 0 1.823373 0.748784 -0.919895 5 1 0 1.645634 1.371428 0.723390 6 6 0 -0.923543 2.129970 0.366750 7 1 0 -0.661785 2.352015 1.390308 8 1 0 -1.866298 2.564513 0.068954 9 6 0 0.047090 -1.483159 -0.420628 10 1 0 0.355019 -1.497992 -1.467465 11 6 0 0.923696 -0.663328 0.481859 12 1 0 1.906442 -1.167645 0.593007 13 1 0 0.495993 -0.610079 1.504773 14 6 0 -1.026083 -2.146784 0.004870 15 1 0 -1.366228 -2.147058 1.030033 16 1 0 -1.651967 -2.740026 -0.644966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091745 0.000000 3 C 1.502808 2.192531 0.000000 4 H 2.149235 2.410026 1.108567 0.000000 5 H 2.162839 3.064301 1.109087 1.766256 0.000000 6 C 1.331187 2.117114 2.504426 3.332967 2.702452 7 H 2.130809 3.099264 2.797009 3.752785 2.594324 8 H 2.123636 2.491842 3.500742 4.229463 3.766352 9 C 2.885145 2.913728 2.524390 2.895863 3.465947 10 H 3.110720 2.807226 2.780817 2.739324 3.833940 11 C 2.509375 3.033793 1.539320 2.183665 2.172502 12 H 3.458966 3.936313 2.178923 2.443046 2.555761 13 H 2.876877 3.610841 2.172841 3.080172 2.420456 14 C 3.670001 3.682482 3.626163 4.166402 4.475730 15 H 4.018506 4.258069 3.987860 4.728813 4.641669 16 H 4.394895 4.175539 4.516687 4.932076 5.445239 6 7 8 9 10 6 C 0.000000 7 H 1.079579 0.000000 8 H 1.079953 1.800551 0.000000 9 C 3.823191 4.300065 4.503819 0.000000 10 H 4.261592 4.901358 4.878399 1.091287 0.000000 11 C 3.350829 3.525808 4.286433 1.501681 2.195432 12 H 4.351352 4.429389 5.332654 2.141073 2.600304 13 H 3.289080 3.182382 4.209517 2.161239 3.105231 14 C 4.293261 4.721371 4.786061 1.331595 2.120412 15 H 4.350733 4.568117 4.834526 2.131349 3.101851 16 H 5.027030 5.572404 5.356655 2.125285 2.499429 11 12 13 14 15 11 C 0.000000 12 H 1.110171 0.000000 13 H 1.110008 1.769622 0.000000 14 C 2.495957 3.147113 2.632088 0.000000 15 H 2.783110 3.443924 2.460803 1.080120 0.000000 16 H 3.495204 4.082552 3.711035 1.079793 1.799689 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): 5.7238523 2.2473135 1.8565588 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2067883278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000089 0.000084 -0.000055 Rot= 1.000000 0.000180 0.000091 0.000076 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.317935898369E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.09D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.02D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.13D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=3.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.12D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.98D-08 Max=5.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.48D-08 Max=7.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.94D-09 Max=8.63D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000272312 0.000209452 0.000134702 2 1 -0.000058177 0.000014306 0.000084861 3 6 -0.000148255 -0.000121602 -0.000415450 4 1 -0.000130692 -0.000062838 0.000023915 5 1 -0.000014269 -0.000061274 -0.000161313 6 6 0.000469412 0.000454831 0.000238851 7 1 0.000077734 0.000040637 -0.000055260 8 1 0.000060167 0.000042385 0.000068008 9 6 0.000356204 -0.000366813 0.000162165 10 1 0.000069531 -0.000060049 0.000142338 11 6 -0.000426984 0.000191260 0.000303490 12 1 -0.000190800 0.000116835 0.000094348 13 1 -0.000053099 0.000048943 -0.000165555 14 6 0.000174227 -0.000412177 -0.000320778 15 1 -0.000016707 -0.000003650 -0.000152211 16 1 0.000104020 -0.000030244 0.000017887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469412 RMS 0.000202620 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000217 at pt 15 Maximum DWI gradient std dev = 0.107374480 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 17.68530 # 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 -0.177572 1.396982 -0.446939 2 1 0 -0.501628 1.180271 -1.466666 3 6 0 1.129212 0.762727 -0.061637 4 1 0 1.807061 0.732261 -0.938204 5 1 0 1.655358 1.372421 0.700904 6 6 0 -0.914005 2.143032 0.373570 7 1 0 -0.637517 2.369717 1.392247 8 1 0 -1.857790 2.581763 0.085396 9 6 0 0.054807 -1.492566 -0.418164 10 1 0 0.379651 -1.517712 -1.459715 11 6 0 0.913086 -0.658351 0.488665 12 1 0 1.894917 -1.158483 0.623993 13 1 0 0.467409 -0.591801 1.503076 14 6 0 -1.021878 -2.156889 -0.002811 15 1 0 -1.378821 -2.147466 1.016577 16 1 0 -1.633958 -2.760673 -0.656090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091704 0.000000 3 C 1.502805 2.192736 0.000000 4 H 2.149875 2.410400 1.108502 0.000000 5 H 2.162817 3.063962 1.109064 1.766209 0.000000 6 C 1.331225 2.117411 2.503873 3.333951 2.702335 7 H 2.130815 3.099456 2.795984 3.753429 2.594192 8 H 2.123728 2.492439 3.500385 4.230786 3.766108 9 C 2.899020 2.924557 2.523451 2.879356 3.467308 10 H 3.135547 2.838276 2.777925 2.715115 3.827345 11 C 2.507844 3.034018 1.539157 2.183792 2.172567 12 H 3.460131 3.947664 2.178862 2.454198 2.543379 13 H 2.858990 3.591468 2.172799 3.083449 2.431640 14 C 3.679689 3.681056 3.626956 4.150306 4.485402 15 H 4.018456 4.243795 3.990237 4.718456 4.657841 16 H 4.410317 4.179742 4.516949 4.911291 5.453759 6 7 8 9 10 6 C 0.000000 7 H 1.079599 0.000000 8 H 1.079935 1.800525 0.000000 9 C 3.844868 4.321357 4.528991 0.000000 10 H 4.293661 4.927517 4.919269 1.091323 0.000000 11 C 3.346529 3.519947 4.282373 1.501631 2.195276 12 H 4.341976 4.410401 5.325630 2.140959 2.601329 13 H 3.265487 3.162869 4.181851 2.161662 3.105341 14 C 4.317711 4.752272 4.812625 1.331576 2.120236 15 H 4.363242 4.592994 4.843771 2.131352 3.101747 16 H 5.062100 5.613330 5.398289 2.125236 2.499077 11 12 13 14 15 11 C 0.000000 12 H 1.110152 0.000000 13 H 1.109995 1.769659 0.000000 14 C 2.496247 3.146012 2.633472 0.000000 15 H 2.783700 3.442320 2.462791 1.080115 0.000000 16 H 3.495375 4.081492 3.712377 1.079801 1.799703 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): 5.7718403 2.2285029 1.8495408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1610811224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000072 0.000092 -0.000058 Rot= 1.000000 0.000177 0.000084 0.000074 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.316652091524E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.12D-05 Max=2.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.10D-07 Max=4.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.99D-08 Max=5.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.49D-08 Max=8.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.95D-09 Max=8.77D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000280122 0.000204747 0.000155839 2 1 -0.000053531 0.000012940 0.000092544 3 6 -0.000166049 -0.000107907 -0.000345415 4 1 -0.000116042 -0.000050561 0.000023742 5 1 -0.000018193 -0.000055875 -0.000137450 6 6 0.000457928 0.000455342 0.000178677 7 1 0.000071611 0.000041549 -0.000066605 8 1 0.000059160 0.000042396 0.000058528 9 6 0.000325961 -0.000343286 0.000143263 10 1 0.000059290 -0.000052612 0.000136647 11 6 -0.000383923 0.000144311 0.000241061 12 1 -0.000172057 0.000104776 0.000074771 13 1 -0.000043826 0.000034179 -0.000147991 14 6 0.000171982 -0.000397205 -0.000285627 15 1 -0.000009441 -0.000007571 -0.000144593 16 1 0.000097253 -0.000025225 0.000022611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457928 RMS 0.000187659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000005896 Current lowest Hessian eigenvalue = 0.0000012432 Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000212 at pt 13 Maximum DWI gradient std dev = 0.109538711 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26796 NET REACTION COORDINATE UP TO THIS POINT = 17.95326 # 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 -0.183608 1.400290 -0.444704 2 1 0 -0.522326 1.177367 -1.458280 3 6 0 1.123608 0.760325 -0.070527 4 1 0 1.790582 0.717249 -0.954807 5 1 0 1.663356 1.372634 0.680293 6 6 0 -0.904107 2.157621 0.379676 7 1 0 -0.612431 2.390438 1.392747 8 1 0 -1.848680 2.600557 0.100726 9 6 0 0.062487 -1.502208 -0.415872 10 1 0 0.403681 -1.537210 -1.451926 11 6 0 0.902794 -0.654003 0.494706 12 1 0 1.883732 -1.149248 0.652510 13 1 0 0.440356 -0.575788 1.500734 14 6 0 -1.017301 -2.167526 -0.010342 15 1 0 -1.390455 -2.148877 1.003084 16 1 0 -1.615801 -2.781633 -0.666582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091678 0.000000 3 C 1.502790 2.192916 0.000000 4 H 2.150390 2.411377 1.108450 0.000000 5 H 2.162789 3.064119 1.109044 1.766145 0.000000 6 C 1.331267 2.117720 2.503347 3.334196 2.701562 7 H 2.130847 3.099680 2.795044 3.753004 2.592821 8 H 2.123817 2.493027 3.500040 4.231457 3.765380 9 C 2.913055 2.934065 2.522756 2.864044 3.468295 10 H 3.160430 2.868180 2.775830 2.693178 3.821038 11 C 2.506568 3.032992 1.539017 2.183939 2.172591 12 H 3.460913 3.956979 2.178771 2.464946 2.531645 13 H 2.842348 3.571564 2.172762 3.086218 2.442376 14 C 3.689583 3.678292 3.627593 4.134991 4.493955 15 H 4.018602 4.227985 3.992069 4.708186 4.672365 16 H 4.425934 4.182840 4.517202 4.891697 5.461216 6 7 8 9 10 6 C 0.000000 7 H 1.079625 0.000000 8 H 1.079918 1.800494 0.000000 9 C 3.868016 4.345032 4.555449 0.000000 10 H 4.326299 4.954904 4.960341 1.091352 0.000000 11 C 3.344152 3.517244 4.279952 1.501572 2.195119 12 H 4.333805 4.394105 5.319436 2.140783 2.601868 13 H 3.245902 3.149368 4.157989 2.162040 3.105460 14 C 4.344172 4.786190 4.841296 1.331558 2.120060 15 H 4.378482 4.621963 4.856063 2.131351 3.101635 16 H 5.098764 5.656669 5.441596 2.125191 2.498732 11 12 13 14 15 11 C 0.000000 12 H 1.110139 0.000000 13 H 1.109982 1.769654 0.000000 14 C 2.496516 3.145196 2.634719 0.000000 15 H 2.784257 3.441287 2.464576 1.080104 0.000000 16 H 3.495529 4.080614 3.713595 1.079805 1.799707 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): 5.8237544 2.2087284 1.8416050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1100172577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000052 0.000101 -0.000062 Rot= 1.000000 0.000175 0.000071 0.000071 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.315483950871E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.10D-07 Max=4.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.50D-08 Max=8.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.96D-09 Max=8.70D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000293016 0.000199058 0.000180422 2 1 -0.000048745 0.000011884 0.000104137 3 6 -0.000179427 -0.000093040 -0.000280092 4 1 -0.000101282 -0.000039562 0.000021970 5 1 -0.000020531 -0.000049266 -0.000114586 6 6 0.000449405 0.000447841 0.000117121 7 1 0.000065326 0.000041240 -0.000081639 8 1 0.000057449 0.000041680 0.000049467 9 6 0.000294274 -0.000316446 0.000122668 10 1 0.000049765 -0.000044803 0.000127100 11 6 -0.000340266 0.000100073 0.000186685 12 1 -0.000151517 0.000091233 0.000057853 13 1 -0.000036245 0.000021617 -0.000128315 14 6 0.000168655 -0.000379370 -0.000254117 15 1 -0.000003379 -0.000011395 -0.000133716 16 1 0.000089533 -0.000020746 0.000025041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449405 RMS 0.000174124 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000191 at pt 11 Maximum DWI gradient std dev = 0.111355908 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 18.22119 # 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 -0.190163 1.403257 -0.441823 2 1 0 -0.544168 1.172287 -1.448342 3 6 0 1.117403 0.757950 -0.078299 4 1 0 1.774071 0.703958 -0.969617 5 1 0 1.669577 1.372177 0.661815 6 6 0 -0.893871 2.173779 0.384908 7 1 0 -0.586422 2.414617 1.391456 8 1 0 -1.839078 2.620744 0.114731 9 6 0 0.070042 -1.511934 -0.413839 10 1 0 0.426765 -1.556041 -1.444323 11 6 0 0.892963 -0.650391 0.499982 12 1 0 1.873099 -1.140206 0.678305 13 1 0 0.415119 -0.562280 1.497946 14 6 0 -1.012364 -2.178633 -0.017714 15 1 0 -1.400882 -2.151515 0.989713 16 1 0 -1.597698 -2.802643 -0.676483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091672 0.000000 3 C 1.502764 2.193060 0.000000 4 H 2.150768 2.413037 1.108411 0.000000 5 H 2.162779 3.064863 1.109026 1.766071 0.000000 6 C 1.331312 2.118038 2.502870 3.333621 2.700094 7 H 2.130910 3.099938 2.794234 3.751392 2.590094 8 H 2.123899 2.493595 3.499721 4.231398 3.764157 9 C 2.926915 2.941512 2.522286 2.850049 3.468954 10 H 3.184816 2.895946 2.774447 2.673607 3.815083 11 C 2.505519 3.030423 1.538898 2.184109 2.172579 12 H 3.461350 3.964018 2.178652 2.475155 2.520667 13 H 2.827084 3.550996 2.172731 3.088523 2.452529 14 C 3.699435 3.673495 3.628098 4.120639 4.501423 15 H 4.018898 4.210194 3.993420 4.698194 4.685258 16 H 4.441376 4.183988 4.517457 4.873500 5.467654 6 7 8 9 10 6 C 0.000000 7 H 1.079659 0.000000 8 H 1.079903 1.800462 0.000000 9 C 3.892506 4.371251 4.582919 0.000000 10 H 4.359096 4.983403 5.001022 1.091372 0.000000 11 C 3.343942 3.518178 4.279344 1.501507 2.194963 12 H 4.327205 4.381163 5.314379 2.140556 2.601990 13 H 3.230839 3.142664 4.138397 2.162370 3.105582 14 C 4.372600 4.823393 4.871859 1.331542 2.119888 15 H 4.396705 4.655567 4.871557 2.131347 3.101518 16 H 5.136798 5.702530 5.486110 2.125151 2.498408 11 12 13 14 15 11 C 0.000000 12 H 1.110129 0.000000 13 H 1.109969 1.769609 0.000000 14 C 2.496758 3.144626 2.635817 0.000000 15 H 2.784769 3.440738 2.466137 1.080088 0.000000 16 H 3.495661 4.079900 3.714674 1.079806 1.799698 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): 5.8796448 2.1881749 1.8327858 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0541879051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000032 0.000109 -0.000067 Rot= 1.000000 0.000173 0.000052 0.000067 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.314420795123E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.13D-07 Max=3.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.51D-08 Max=8.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.98D-09 Max=8.60D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000311464 0.000194873 0.000208518 2 1 -0.000043364 0.000012052 0.000120698 3 6 -0.000189000 -0.000078017 -0.000221090 4 1 -0.000086894 -0.000030088 0.000018909 5 1 -0.000021374 -0.000041809 -0.000093245 6 6 0.000445545 0.000431640 0.000055132 7 1 0.000058604 0.000038950 -0.000101405 8 1 0.000055224 0.000040438 0.000041188 9 6 0.000262086 -0.000288019 0.000101251 10 1 0.000041501 -0.000037210 0.000113667 11 6 -0.000297699 0.000060574 0.000141357 12 1 -0.000129730 0.000076814 0.000043988 13 1 -0.000030454 0.000011567 -0.000107314 14 6 0.000164845 -0.000359672 -0.000226978 15 1 0.000001062 -0.000014839 -0.000119639 16 1 0.000081110 -0.000017254 0.000024963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445545 RMS 0.000162818 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000171 at pt 13 Maximum DWI gradient std dev = 0.113475177 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26789 NET REACTION COORDINATE UP TO THIS POINT = 18.48908 # 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 -0.197281 1.405702 -0.438195 2 1 0 -0.567303 1.164538 -1.436550 3 6 0 1.110673 0.755640 -0.084833 4 1 0 1.757687 0.692559 -0.982561 5 1 0 1.674012 1.371174 0.645692 6 6 0 -0.883342 2.191458 0.389106 7 1 0 -0.559448 2.442518 1.388015 8 1 0 -1.829127 2.642085 0.127209 9 6 0 0.077367 -1.521568 -0.412154 10 1 0 0.448531 -1.573731 -1.437161 11 6 0 0.883738 -0.647600 0.504505 12 1 0 1.863235 -1.131627 0.701165 13 1 0 0.391985 -0.551454 1.494929 14 6 0 -1.007097 -2.190108 -0.024907 15 1 0 -1.409866 -2.155560 0.976658 16 1 0 -1.579880 -2.823390 -0.685851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091691 0.000000 3 C 1.502728 2.193157 0.000000 4 H 2.151002 2.415461 1.108387 0.000000 5 H 2.162809 3.066255 1.109008 1.765992 0.000000 6 C 1.331360 2.118364 2.502457 3.332148 2.697918 7 H 2.131008 3.100236 2.793590 3.748480 2.585955 8 H 2.123969 2.494131 3.499438 4.230542 3.762449 9 C 2.940242 2.946210 2.522011 2.837464 3.469332 10 H 3.208119 2.920622 2.773660 2.656430 3.809532 11 C 2.504663 3.026063 1.538799 2.184303 2.172536 12 H 3.461490 3.968591 2.178513 2.484699 2.510557 13 H 2.813302 3.529650 2.172707 3.090416 2.461969 14 C 3.708970 3.666033 3.628494 4.107420 4.507856 15 H 4.019298 4.190051 3.994366 4.688679 4.696561 16 H 4.456247 4.182395 4.517715 4.856881 5.473133 6 7 8 9 10 6 C 0.000000 7 H 1.079702 0.000000 8 H 1.079891 1.800429 0.000000 9 C 3.918104 4.400013 4.611035 0.000000 10 H 4.391558 5.012772 5.040643 1.091385 0.000000 11 C 3.346063 3.523095 4.280656 1.501439 2.194809 12 H 4.322495 4.372147 5.310732 2.140294 2.601784 13 H 3.220694 3.143330 4.123432 2.162654 3.105704 14 C 4.402822 4.863944 4.903974 1.331528 2.119725 15 H 4.418032 4.694117 4.890270 2.131339 3.101400 16 H 5.175848 5.750825 5.531240 2.125116 2.498113 11 12 13 14 15 11 C 0.000000 12 H 1.110123 0.000000 13 H 1.109957 1.769530 0.000000 14 C 2.496970 3.144259 2.636763 0.000000 15 H 2.785227 3.440570 2.467474 1.080069 0.000000 16 H 3.495772 4.079327 3.715608 1.079803 1.799677 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): 5.9393854 2.1670999 1.8231697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9945300708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000011 0.000118 -0.000074 Rot= 1.000000 0.000171 0.000026 0.000062 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.313448516750E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.01D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.15D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.52D-08 Max=8.87D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.99D-09 Max=8.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000334986 0.000194484 0.000239704 2 1 -0.000036816 0.000014356 0.000142761 3 6 -0.000195555 -0.000063837 -0.000169421 4 1 -0.000073449 -0.000022227 0.000015108 5 1 -0.000021004 -0.000034027 -0.000073911 6 6 0.000447109 0.000406853 -0.000006145 7 1 0.000051017 0.000033995 -0.000126444 8 1 0.000052762 0.000038893 0.000034013 9 6 0.000230429 -0.000259808 0.000079874 10 1 0.000034818 -0.000030346 0.000097037 11 6 -0.000257591 0.000027215 0.000105215 12 1 -0.000107544 0.000062298 0.000033237 13 1 -0.000026290 0.000004055 -0.000086106 14 6 0.000161027 -0.000339175 -0.000204377 15 1 0.000003755 -0.000017688 -0.000103055 16 1 0.000072318 -0.000015041 0.000022511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447109 RMS 0.000154470 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 13 Maximum DWI gradient std dev = 0.118024149 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26787 NET REACTION COORDINATE UP TO THIS POINT = 18.75695 # 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 -0.204970 1.407480 -0.433743 2 1 0 -0.591768 1.153819 -1.422646 3 6 0 1.103519 0.753430 -0.090047 4 1 0 1.741592 0.683156 -0.993614 5 1 0 1.676715 1.369754 0.632066 6 6 0 -0.872594 2.210509 0.392130 7 1 0 -0.531555 2.474143 1.382108 8 1 0 -1.818988 2.664276 0.138003 9 6 0 0.084359 -1.530929 -0.410893 10 1 0 0.468634 -1.589851 -1.430697 11 6 0 0.875252 -0.645683 0.508310 12 1 0 1.854330 -1.123758 0.720954 13 1 0 0.371195 -0.543391 1.491897 14 6 0 -1.001552 -2.201818 -0.031892 15 1 0 -1.417222 -2.161111 0.964131 16 1 0 -1.562589 -2.843552 -0.694747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091735 0.000000 3 C 1.502681 2.193201 0.000000 4 H 2.151094 2.418711 1.108382 0.000000 5 H 2.162894 3.068303 1.108988 1.765916 0.000000 6 C 1.331407 2.118695 2.502119 3.329725 2.695073 7 H 2.131137 3.100568 2.793127 3.744181 2.580445 8 H 2.124026 2.494629 3.499198 4.228844 3.760296 9 C 2.952708 2.947654 2.521890 2.826333 3.469485 10 H 3.229807 2.941470 2.773335 2.641595 3.804433 11 C 2.503962 3.019760 1.538718 2.184522 2.172474 12 H 3.461389 3.970614 2.178365 2.493470 2.501410 13 H 2.801063 3.507475 2.172692 3.091953 2.470590 14 C 3.717938 3.655464 3.628801 4.095464 4.513323 15 H 4.019757 4.167353 3.994993 4.679821 4.706349 16 H 4.470181 4.177475 4.517972 4.841963 5.477725 6 7 8 9 10 6 C 0.000000 7 H 1.079753 0.000000 8 H 1.079882 1.800397 0.000000 9 C 3.944486 4.431118 4.639371 0.000000 10 H 4.423158 5.042648 5.078546 1.091393 0.000000 11 C 3.350567 3.532130 4.283910 1.501369 2.194662 12 H 4.319905 4.367433 5.308701 2.140015 2.601345 13 H 3.215659 3.151591 4.113279 2.162896 3.105822 14 C 4.434530 4.907638 4.937200 1.331517 2.119577 15 H 4.442394 4.737583 4.912053 2.131329 3.101288 16 H 5.215451 5.801227 5.576323 2.125086 2.497850 11 12 13 14 15 11 C 0.000000 12 H 1.110120 0.000000 13 H 1.109946 1.769426 0.000000 14 C 2.497153 3.144050 2.637565 0.000000 15 H 2.785630 3.440681 2.468601 1.080047 0.000000 16 H 3.495861 4.078877 3.716406 1.079797 1.799648 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): 6.0026490 2.1458119 1.8128906 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9322270922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000010 0.000125 -0.000083 Rot= 1.000000 0.000168 -0.000005 0.000056 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.312551064793E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.01D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.08D-05 Max=2.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.17D-07 Max=4.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.52D-08 Max=8.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.00D-09 Max=8.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000361829 0.000199277 0.000272846 2 1 -0.000028600 0.000019441 0.000169734 3 6 -0.000199893 -0.000051379 -0.000125393 4 1 -0.000061556 -0.000015906 0.000011266 5 1 -0.000019844 -0.000026544 -0.000057024 6 6 0.000453477 0.000374660 -0.000065152 7 1 0.000042137 0.000025992 -0.000156194 8 1 0.000050403 0.000037255 0.000028142 9 6 0.000200327 -0.000233330 0.000059342 10 1 0.000029719 -0.000024550 0.000078649 11 6 -0.000220899 0.000000586 0.000077559 12 1 -0.000086080 0.000048561 0.000025310 13 1 -0.000023366 -0.000001186 -0.000066042 14 6 0.000157512 -0.000318915 -0.000185979 15 1 0.000004922 -0.000019827 -0.000085287 16 1 0.000063571 -0.000014135 0.000018224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453477 RMS 0.000149514 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 13 Maximum DWI gradient std dev = 0.128368109 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26786 NET REACTION COORDINATE UP TO THIS POINT = 19.02480 # 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 -0.213188 1.408514 -0.428424 2 1 0 -0.617468 1.140117 -1.406458 3 6 0 1.096057 0.751346 -0.093918 4 1 0 1.725921 0.675757 -1.002816 5 1 0 1.677819 1.368036 0.620962 6 6 0 -0.861719 2.230690 0.393890 7 1 0 -0.502890 2.509189 1.373515 8 1 0 -1.808815 2.686984 0.147029 9 6 0 0.090930 -1.539862 -0.410108 10 1 0 0.486817 -1.604094 -1.425144 11 6 0 0.867602 -0.644644 0.511453 12 1 0 1.846522 -1.116784 0.737662 13 1 0 0.352891 -0.538042 1.489037 14 6 0 -0.995798 -2.213616 -0.038643 15 1 0 -1.422858 -2.168163 0.952321 16 1 0 -1.546042 -2.862843 -0.703234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091801 0.000000 3 C 1.502627 2.193187 0.000000 4 H 2.151047 2.422814 1.108395 0.000000 5 H 2.163043 3.070948 1.108967 1.765849 0.000000 6 C 1.331452 2.119023 2.501859 3.326332 2.691651 7 H 2.131290 3.100925 2.792849 3.738452 2.573724 8 H 2.124065 2.495080 3.499004 4.226291 3.757772 9 C 2.964076 2.945645 2.521881 2.816640 3.469466 10 H 3.249502 2.958122 2.773343 2.628965 3.799815 11 C 2.503385 3.011509 1.538653 2.184761 2.172401 12 H 3.461112 3.970151 2.178218 2.501402 2.493274 13 H 2.790373 3.484495 2.172685 3.093194 2.478331 14 C 3.726156 3.641645 3.629037 4.084833 4.517914 15 H 4.020246 4.142126 3.995382 4.671750 4.714732 16 H 4.482914 4.168988 4.518220 4.828787 5.481525 6 7 8 9 10 6 C 0.000000 7 H 1.079808 0.000000 8 H 1.079877 1.800366 0.000000 9 C 3.971273 4.464162 4.667511 0.000000 10 H 4.453425 5.072584 5.114196 1.091398 0.000000 11 C 3.357368 3.545147 4.289028 1.501302 2.194526 12 H 4.319529 4.367119 5.308388 2.139737 2.600768 13 H 3.215665 3.167227 4.107889 2.163103 3.105938 14 C 4.467317 4.953992 4.971051 1.331507 2.119446 15 H 4.469523 4.785538 4.936589 2.131321 3.101188 16 H 5.255099 5.853186 5.620728 2.125060 2.497623 11 12 13 14 15 11 C 0.000000 12 H 1.110122 0.000000 13 H 1.109938 1.769305 0.000000 14 C 2.497307 3.143958 2.638241 0.000000 15 H 2.785980 3.440977 2.469543 1.080025 0.000000 16 H 3.495934 4.078528 3.717082 1.079790 1.799616 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): 6.0689395 2.1246269 1.8021122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8685329554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000030 0.000131 -0.000092 Rot= 1.000000 0.000165 -0.000040 0.000049 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.311712258000E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.07D-05 Max=2.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.19D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.01D-09 Max=8.32D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000389085 0.000209191 0.000306095 2 1 -0.000018599 0.000027366 0.000199542 3 6 -0.000202615 -0.000041218 -0.000088705 4 1 -0.000051706 -0.000010940 0.000008067 5 1 -0.000018381 -0.000019950 -0.000042893 6 6 0.000462666 0.000337327 -0.000119993 7 1 0.000031832 0.000015108 -0.000188585 8 1 0.000048424 0.000035656 0.000023593 9 6 0.000172707 -0.000209546 0.000040362 10 1 0.000025891 -0.000019882 0.000060432 11 6 -0.000188184 -0.000019591 0.000057084 12 1 -0.000066588 0.000036431 0.000019643 13 1 -0.000021163 -0.000004657 -0.000048452 14 6 0.000154392 -0.000299756 -0.000171097 15 1 0.000005099 -0.000021297 -0.000068063 16 1 0.000055310 -0.000014243 0.000012970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462666 RMS 0.000147807 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000186 at pt 15 Maximum DWI gradient std dev = 0.146376889 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26787 NET REACTION COORDINATE UP TO THIS POINT = 19.29267 # 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 -0.221857 1.408812 -0.422233 2 1 0 -0.644195 1.123704 -1.387923 3 6 0 1.088399 0.749399 -0.096497 4 1 0 1.710753 0.670259 -1.010293 5 1 0 1.677523 1.366119 0.612268 6 6 0 -0.850810 2.251702 0.394357 7 1 0 -0.473671 2.547091 1.362146 8 1 0 -1.798734 2.709899 0.154297 9 6 0 0.097025 -1.548260 -0.409814 10 1 0 0.502959 -1.616317 -1.420629 11 6 0 0.860827 -0.644439 0.514004 12 1 0 1.839869 -1.110802 0.751420 13 1 0 0.337079 -0.535229 1.486482 14 6 0 -0.989911 -2.225365 -0.045136 15 1 0 -1.426790 -2.176610 0.941360 16 1 0 -1.530387 -2.881073 -0.711367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091885 0.000000 3 C 1.502565 2.193118 0.000000 4 H 2.150874 2.427755 1.108427 0.000000 5 H 2.163253 3.074070 1.108945 1.765795 0.000000 6 C 1.331489 2.119338 2.501676 3.321988 2.687789 7 H 2.131455 3.101289 2.792741 3.731310 2.566057 8 H 2.124089 2.495479 3.498856 4.222902 3.754976 9 C 2.974242 2.940322 2.521949 2.808294 3.469327 10 H 3.267042 2.970647 2.773568 2.618314 3.795681 11 C 2.502916 3.001457 1.538599 2.185014 2.172324 12 H 3.460728 3.967415 2.178077 2.508482 2.486133 13 H 2.781169 3.460804 2.172688 3.094199 2.485189 14 C 3.733544 3.624756 3.629218 4.075505 4.521741 15 H 4.020759 4.114618 3.995604 4.664524 4.721863 16 H 4.494326 4.157078 4.518454 4.817291 5.484645 6 7 8 9 10 6 C 0.000000 7 H 1.079863 0.000000 8 H 1.079877 1.800333 0.000000 9 C 3.998098 4.498604 4.695108 0.000000 10 H 4.482013 5.102119 5.147264 1.091403 0.000000 11 C 3.366251 3.561755 4.295839 1.501241 2.194407 12 H 4.321306 4.371000 5.309778 2.139472 2.600129 13 H 3.220373 3.189588 4.106978 2.163284 3.106053 14 C 4.500736 5.002328 5.005077 1.331499 2.119335 15 H 4.498990 4.837236 4.963444 2.131316 3.101105 16 H 5.294320 5.906020 5.663952 2.125040 2.497429 11 12 13 14 15 11 C 0.000000 12 H 1.110128 0.000000 13 H 1.109934 1.769175 0.000000 14 C 2.497437 3.143947 2.638810 0.000000 15 H 2.786283 3.441379 2.470329 1.080007 0.000000 16 H 3.495993 4.078263 3.717655 1.079783 1.799585 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): 6.1376861 2.1038189 1.7910029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8045827753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000049 0.000135 -0.000103 Rot= 1.000000 0.000161 -0.000077 0.000042 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.310917546381E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=2.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=8.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000413591 0.000222973 0.000337387 2 1 -0.000007177 0.000037603 0.000229140 3 6 -0.000204093 -0.000033537 -0.000058606 4 1 -0.000044112 -0.000007086 0.000005954 5 1 -0.000017017 -0.000014639 -0.000031602 6 6 0.000472081 0.000297629 -0.000168868 7 1 0.000020355 0.000002028 -0.000220577 8 1 0.000046975 0.000034160 0.000020194 9 6 0.000148242 -0.000188800 0.000023486 10 1 0.000022878 -0.000016188 0.000044165 11 6 -0.000159685 -0.000034265 0.000042194 12 1 -0.000050072 0.000026465 0.000015563 13 1 -0.000019202 -0.000006926 -0.000034245 14 6 0.000151589 -0.000282266 -0.000158928 15 1 0.000004907 -0.000022246 -0.000052927 16 1 0.000047921 -0.000014904 0.000007668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472081 RMS 0.000148559 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000215 at pt 17 Maximum DWI gradient std dev = 0.170153825 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26790 NET REACTION COORDINATE UP TO THIS POINT = 19.56056 # 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 -0.230878 1.408453 -0.415203 2 1 0 -0.671684 1.105064 -1.367077 3 6 0 1.080638 0.747589 -0.097897 4 1 0 1.696098 0.666469 -1.016238 5 1 0 1.676073 1.364070 0.605750 6 6 0 -0.839947 2.273242 0.393569 7 1 0 -0.444133 2.587144 1.348037 8 1 0 -1.788825 2.732777 0.159906 9 6 0 0.102628 -1.556079 -0.409994 10 1 0 0.517087 -1.626548 -1.417186 11 6 0 0.854903 -0.644983 0.516047 12 1 0 1.834347 -1.105817 0.762488 13 1 0 0.323628 -0.534668 1.484307 14 6 0 -0.983954 -2.236961 -0.051366 15 1 0 -1.429132 -2.186276 0.931301 16 1 0 -1.515684 -2.898159 -0.719199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091979 0.000000 3 C 1.502497 2.192997 0.000000 4 H 2.150585 2.433484 1.108477 0.000000 5 H 2.163511 3.077514 1.108924 1.765756 0.000000 6 C 1.331518 2.119629 2.501561 3.316746 2.683650 7 H 2.131621 3.101642 2.792779 3.722818 2.557768 8 H 2.124097 2.495823 3.498750 4.218724 3.752021 9 C 2.983237 2.932107 2.522061 2.801142 3.469111 10 H 3.282476 2.979495 2.773921 2.609359 3.792007 11 C 2.502548 2.989864 1.538552 2.185272 2.172248 12 H 3.460298 3.962731 2.177947 2.514752 2.479911 13 H 2.773326 3.436533 2.172698 3.095017 2.491220 14 C 3.740126 3.605238 3.629358 4.067378 4.524928 15 H 4.021313 4.085240 3.995717 4.658124 4.727921 16 H 4.504448 4.142208 4.518671 4.807323 5.487204 6 7 8 9 10 6 C 0.000000 7 H 1.079913 0.000000 8 H 1.079880 1.800295 0.000000 9 C 4.024657 4.533863 4.721935 0.000000 10 H 4.508740 5.130848 5.177660 1.091411 0.000000 11 C 3.376916 3.581389 4.304114 1.501187 2.194306 12 H 4.325043 4.378618 5.312747 2.139229 2.599483 13 H 3.229238 3.217723 4.110073 2.163445 3.106169 14 C 4.534384 5.051903 5.038924 1.331493 2.119243 15 H 4.530298 4.891771 4.992145 2.131316 3.101041 16 H 5.332755 5.959047 5.705688 2.125023 2.497267 11 12 13 14 15 11 C 0.000000 12 H 1.110140 0.000000 13 H 1.109932 1.769040 0.000000 14 C 2.497548 3.143988 2.639292 0.000000 15 H 2.786545 3.441828 2.470990 1.079994 0.000000 16 H 3.496043 4.078063 3.718145 1.079778 1.799560 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): 6.2083584 2.0835830 1.7797114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.7412475648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000065 0.000138 -0.000114 Rot= 1.000000 0.000157 -0.000113 0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.310155253703E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.98D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.21D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=8.25D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000432966 0.000238904 0.000365069 2 1 0.000004981 0.000049296 0.000255590 3 6 -0.000204553 -0.000028140 -0.000034170 4 1 -0.000038646 -0.000004103 0.000005026 5 1 -0.000015975 -0.000010709 -0.000022958 6 6 0.000479509 0.000258062 -0.000210625 7 1 0.000008255 -0.000012325 -0.000249229 8 1 0.000046046 0.000032777 0.000017663 9 6 0.000127213 -0.000170986 0.000009037 10 1 0.000020271 -0.000013213 0.000030935 11 6 -0.000135381 -0.000044673 0.000031384 12 1 -0.000036991 0.000018809 0.000012471 13 1 -0.000017194 -0.000008478 -0.000023665 14 6 0.000148983 -0.000266711 -0.000148768 15 1 0.000004825 -0.000022854 -0.000040758 16 1 0.000041621 -0.000015657 0.000002997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479509 RMS 0.000150649 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 17 Maximum DWI gradient std dev = 0.195139010 at pt 277 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 19.82850 # 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 -0.240149 1.407560 -0.407385 2 1 0 -0.699669 1.084780 -1.344023 3 6 0 1.072839 0.745903 -0.098268 4 1 0 1.681907 0.664145 -1.020883 5 1 0 1.673721 1.361930 0.601102 6 6 0 -0.829184 2.295047 0.391611 7 1 0 -0.414482 2.628628 1.331317 8 1 0 -1.779119 2.755458 0.164021 9 6 0 0.107756 -1.563326 -0.410603 10 1 0 0.529340 -1.634934 -1.414765 11 6 0 0.849759 -0.646170 0.517667 12 1 0 1.829861 -1.101762 0.771207 13 1 0 0.312301 -0.536028 1.482529 14 6 0 -0.977976 -2.248348 -0.057342 15 1 0 -1.430059 -2.196962 0.922122 16 1 0 -1.501915 -2.914126 -0.726777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092078 0.000000 3 C 1.502425 2.192835 0.000000 4 H 2.150196 2.439929 1.108543 0.000000 5 H 2.163799 3.081120 1.108903 1.765731 0.000000 6 C 1.331537 2.119893 2.501503 3.310673 2.679389 7 H 2.131780 3.101974 2.792935 3.713070 2.549182 8 H 2.124091 2.496112 3.498681 4.213821 3.749008 9 C 2.991189 2.921588 2.522197 2.794999 3.468849 10 H 3.296012 2.985350 2.774337 2.601791 3.788736 11 C 2.502284 2.977045 1.538508 2.185527 2.172174 12 H 3.459872 3.956473 2.177828 2.520298 2.474488 13 H 2.766679 3.411817 2.172714 3.095692 2.496522 14 C 3.746008 3.583677 3.629470 4.060295 4.527599 15 H 4.021947 4.054468 3.995767 4.652476 4.733098 16 H 4.513427 4.125026 4.518871 4.798671 5.489315 6 7 8 9 10 6 C 0.000000 7 H 1.079954 0.000000 8 H 1.079885 1.800250 0.000000 9 C 4.050734 4.569409 4.747883 0.000000 10 H 4.533579 5.158462 5.205487 1.091423 0.000000 11 C 3.389025 3.603419 4.313599 1.501142 2.194224 12 H 4.330464 4.389374 5.317100 2.139009 2.598866 13 H 3.241616 3.250557 4.116598 2.163592 3.106287 14 C 4.567946 5.102038 5.072367 1.331489 2.119169 15 H 4.562964 4.948248 5.022253 2.131320 3.100994 16 H 5.370180 6.011687 5.745828 2.125010 2.497130 11 12 13 14 15 11 C 0.000000 12 H 1.110156 0.000000 13 H 1.109934 1.768904 0.000000 14 C 2.497644 3.144058 2.639708 0.000000 15 H 2.786775 3.442284 2.471554 1.079986 0.000000 16 H 3.496088 4.077910 3.718570 1.079776 1.799542 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): 6.2805488 2.0640248 1.7683530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6790801893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000079 0.000140 -0.000125 Rot= 1.000000 0.000152 -0.000147 0.000029 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.309417037831E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.10D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.94D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.04D-07 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=8.21D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000446159 0.000255619 0.000388263 2 1 0.000017185 0.000061615 0.000277018 3 6 -0.000204145 -0.000024575 -0.000014482 4 1 -0.000034940 -0.000001797 0.000005092 5 1 -0.000015290 -0.000008010 -0.000016573 6 6 0.000483729 0.000220145 -0.000244996 7 1 -0.000003902 -0.000027112 -0.000272665 8 1 0.000045535 0.000031488 0.000015711 9 6 0.000109495 -0.000155767 -0.000002935 10 1 0.000017834 -0.000010744 0.000020961 11 6 -0.000115065 -0.000051950 0.000023437 12 1 -0.000027206 0.000013247 0.000009969 13 1 -0.000015070 -0.000009624 -0.000016342 14 6 0.000146477 -0.000253050 -0.000140090 15 1 0.000005070 -0.000023260 -0.000031657 16 1 0.000036453 -0.000016223 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483729 RMS 0.000153071 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000284 at pt 17 Maximum DWI gradient std dev = 0.218226893 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26797 NET REACTION COORDINATE UP TO THIS POINT = 20.09647 # 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 -0.249584 1.406274 -0.398840 2 1 0 -0.727923 1.063429 -1.318895 3 6 0 1.065039 0.744325 -0.097771 4 1 0 1.668091 0.663028 -1.024467 5 1 0 1.670699 1.359720 0.597995 6 6 0 -0.818545 2.316909 0.388591 7 1 0 -0.384870 2.670900 1.312164 8 1 0 -1.769607 2.777857 0.166834 9 6 0 0.112449 -1.570043 -0.411585 10 1 0 0.539923 -1.641688 -1.413268 11 6 0 0.845292 -0.647885 0.518942 12 1 0 1.826278 -1.098525 0.777943 13 1 0 0.302804 -0.538969 1.481128 14 6 0 -0.972005 -2.259506 -0.063085 15 1 0 -1.429767 -2.208487 0.913752 16 1 0 -1.488999 -2.929067 -0.734145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092178 0.000000 3 C 1.502349 2.192643 0.000000 4 H 2.149721 2.447017 1.108623 0.000000 5 H 2.164101 3.084743 1.108884 1.765720 0.000000 6 C 1.331548 2.120126 2.501491 3.303848 2.675144 7 H 2.131928 3.102277 2.793179 3.702168 2.540590 8 H 2.124076 2.496350 3.498641 4.208262 3.746027 9 C 2.998282 2.909401 2.522342 2.789668 3.468560 10 H 3.307939 2.988979 2.774768 2.595312 3.785800 11 C 2.502128 2.963317 1.538465 2.185772 2.172101 12 H 3.459485 3.949015 2.177718 2.525227 2.469728 13 H 2.761047 3.386769 2.172733 3.096257 2.501215 14 C 3.751342 3.560693 3.629567 4.054080 4.529869 15 H 4.022713 4.022777 3.995790 4.647474 4.737583 16 H 4.521477 4.106238 4.519059 4.791101 5.491082 6 7 8 9 10 6 C 0.000000 7 H 1.079986 0.000000 8 H 1.079893 1.800199 0.000000 9 C 4.076203 4.604807 4.772939 0.000000 10 H 4.556602 5.184751 5.230969 1.091437 0.000000 11 C 3.402256 3.627236 4.324048 1.501104 2.194158 12 H 4.337265 4.402629 5.322611 2.138812 2.598296 13 H 3.256854 3.287051 4.125966 2.163727 3.106403 14 C 4.601210 5.152179 5.105297 1.331485 2.119108 15 H 4.596585 5.005893 5.053415 2.131329 3.100962 16 H 5.406506 6.063507 5.784418 2.125000 2.497013 11 12 13 14 15 11 C 0.000000 12 H 1.110176 0.000000 13 H 1.109936 1.768769 0.000000 14 C 2.497728 3.144137 2.640072 0.000000 15 H 2.786978 3.442716 2.472046 1.079981 0.000000 16 H 3.496131 4.077788 3.718946 1.079776 1.799530 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): 6.3539973 2.0451744 1.7570075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6183451787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000091 0.000140 -0.000137 Rot= 1.000000 0.000147 -0.000178 0.000024 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.308697666377E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.14D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.89D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=2.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.04D-07 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.52D-08 Max=8.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=8.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000453244 0.000272365 0.000406765 2 1 0.000028955 0.000073952 0.000292832 3 6 -0.000202998 -0.000022323 0.000001241 4 1 -0.000032541 -0.000000033 0.000005841 5 1 -0.000014884 -0.000006270 -0.000011987 6 6 0.000484452 0.000184370 -0.000272413 7 1 -0.000015697 -0.000041759 -0.000290280 8 1 0.000045304 0.000030260 0.000014123 9 6 0.000094672 -0.000142732 -0.000012566 10 1 0.000015480 -0.000008636 0.000013861 11 6 -0.000098395 -0.000056948 0.000017481 12 1 -0.000020202 0.000009379 0.000007851 13 1 -0.000012901 -0.000010525 -0.000011588 14 6 0.000144030 -0.000241072 -0.000132521 15 1 0.000005649 -0.000023538 -0.000025214 16 1 0.000032319 -0.000016490 -0.000003426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484452 RMS 0.000155176 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.237851410 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26800 NET REACTION COORDINATE UP TO THIS POINT = 20.36447 # 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 -0.259112 1.404731 -0.389625 2 1 0 -0.756269 1.041524 -1.291836 3 6 0 1.057256 0.742835 -0.096561 4 1 0 1.654547 0.662877 -1.027206 5 1 0 1.667206 1.357446 0.596117 6 6 0 -0.808032 2.338679 0.384623 7 1 0 -0.355398 2.713436 1.290768 8 1 0 -1.760256 2.799944 0.168539 9 6 0 0.116754 -1.576288 -0.412884 10 1 0 0.549056 -1.647035 -1.412574 11 6 0 0.841390 -0.650025 0.519941 12 1 0 1.823449 -1.095981 0.783045 13 1 0 0.294837 -0.543183 1.480060 14 6 0 -0.966053 -2.270449 -0.068622 15 1 0 -1.428444 -2.220698 0.906097 16 1 0 -1.476824 -2.943117 -0.741342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092277 0.000000 3 C 1.502271 2.192435 0.000000 4 H 2.149173 2.454676 1.108715 0.000000 5 H 2.164399 3.088269 1.108868 1.765719 0.000000 6 C 1.331552 2.120331 2.501510 3.296341 2.671021 7 H 2.132065 3.102552 2.793482 3.690213 2.532228 8 H 2.124053 2.496543 3.498621 4.202111 3.743144 9 C 3.004712 2.896147 2.522487 2.784970 3.468253 10 H 3.318560 2.991121 2.775183 2.589655 3.783121 11 C 2.502087 2.948964 1.538419 2.186001 2.172030 12 H 3.459159 3.940686 2.177615 2.529649 2.465494 13 H 2.756257 3.361477 2.172754 3.096735 2.505422 14 C 3.756296 3.536866 3.629662 4.048559 4.531838 15 H 4.023677 3.990591 3.995818 4.643005 4.741545 16 H 4.528831 4.086515 4.519242 4.784391 5.492591 6 7 8 9 10 6 C 0.000000 7 H 1.080009 0.000000 8 H 1.079903 1.800142 0.000000 9 C 4.101001 4.639730 4.797148 0.000000 10 H 4.577939 5.209588 5.254376 1.091454 0.000000 11 C 3.416322 3.652307 4.335243 1.501074 2.194106 12 H 4.345149 4.417784 5.329052 2.138633 2.597784 13 H 3.274359 3.326290 4.137631 2.163852 3.106517 14 C 4.634054 5.201918 5.137693 1.331483 2.119059 15 H 4.630849 5.064097 5.085365 2.131340 3.100940 16 H 5.441731 6.114217 5.821594 2.124993 2.496912 11 12 13 14 15 11 C 0.000000 12 H 1.110199 0.000000 13 H 1.109939 1.768635 0.000000 14 C 2.497805 3.144207 2.640400 0.000000 15 H 2.787163 3.443100 2.472487 1.079980 0.000000 16 H 3.496172 4.077679 3.719287 1.079778 1.799523 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): 6.4285707 2.0270104 1.7457259 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5590971091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000101 0.000139 -0.000148 Rot= 1.000000 0.000143 -0.000206 0.000020 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.307994415943E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.18D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.81D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=2.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.30D-06 Max=2.69D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.04D-07 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.52D-08 Max=8.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=8.10D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000454982 0.000288821 0.000420802 2 1 0.000040089 0.000085992 0.000303384 3 6 -0.000201213 -0.000020903 0.000013630 4 1 -0.000031028 0.000001302 0.000006971 5 1 -0.000014657 -0.000005205 -0.000008764 6 6 0.000482012 0.000150571 -0.000293672 7 1 -0.000026941 -0.000056000 -0.000302426 8 1 0.000045242 0.000029057 0.000012770 9 6 0.000082198 -0.000131476 -0.000020113 10 1 0.000013207 -0.000006803 0.000009020 11 6 -0.000084950 -0.000060229 0.000012945 12 1 -0.000015332 0.000006755 0.000006023 13 1 -0.000010798 -0.000011237 -0.000008669 14 6 0.000141635 -0.000230457 -0.000125798 15 1 0.000006474 -0.000023724 -0.000020806 16 1 0.000029045 -0.000016465 -0.000005299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482012 RMS 0.000156670 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000335 at pt 17 Maximum DWI gradient std dev = 0.254081177 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 20.63249 # OF POINTS ALONG THE PATH = 77 # 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 -0.268677 1.403054 -0.379795 2 1 0 -0.784578 1.019489 -1.262975 3 6 0 1.049495 0.741417 -0.094772 4 1 0 1.641173 0.663486 -1.029287 5 1 0 1.663403 1.355108 0.595198 6 6 0 -0.797636 2.360254 0.379812 7 1 0 -0.326121 2.755825 1.267308 8 1 0 -1.751024 2.821719 0.169311 9 6 0 0.120717 -1.582120 -0.414446 10 1 0 0.556947 -1.651179 -1.412567 11 6 0 0.837943 -0.652497 0.520720 12 1 0 1.821228 -1.094009 0.786826 13 1 0 0.288119 -0.548404 1.479274 14 6 0 -0.960119 -2.281205 -0.073982 15 1 0 -1.426248 -2.233488 0.899057 16 1 0 -1.465269 -2.956417 -0.748401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092375 0.000000 3 C 1.502191 2.192224 0.000000 4 H 2.148565 2.462847 1.108816 0.000000 5 H 2.164681 3.091611 1.108854 1.765725 0.000000 6 C 1.331552 2.120512 2.501550 3.288216 2.667100 7 H 2.132190 3.102802 2.793818 3.677292 2.524271 8 H 2.124025 2.496698 3.498615 4.195427 3.740407 9 C 3.010663 2.882348 2.522627 2.780749 3.467934 10 H 3.328155 2.992413 2.775555 2.584594 3.780625 11 C 2.502163 2.934225 1.538370 2.186210 2.171959 12 H 3.458905 3.931765 2.177516 2.533668 2.461666 13 H 2.752153 3.336000 2.172776 3.097146 2.509254 14 C 3.761034 3.512705 3.629770 4.043580 4.533590 15 H 4.024906 3.958280 3.995880 4.638970 4.745134 16 H 4.535713 4.066443 4.519430 4.778345 5.493914 6 7 8 9 10 6 C 0.000000 7 H 1.080024 0.000000 8 H 1.079912 1.800080 0.000000 9 C 4.125109 4.673941 4.820580 0.000000 10 H 4.597729 5.232898 5.275973 1.091472 0.000000 11 C 3.430982 3.678192 4.347000 1.501049 2.194066 12 H 4.353853 4.434320 5.336219 2.138468 2.597339 13 H 3.293626 3.367514 4.151125 2.163970 3.106626 14 C 4.666419 5.250970 5.169580 1.331481 2.119017 15 H 4.665537 5.122415 5.117922 2.131354 3.100927 16 H 5.475910 6.163640 5.857535 2.124987 2.496822 11 12 13 14 15 11 C 0.000000 12 H 1.110223 0.000000 13 H 1.109940 1.768500 0.000000 14 C 2.497877 3.144251 2.640701 0.000000 15 H 2.787334 3.443415 2.472896 1.079980 0.000000 16 H 3.496213 4.077567 3.719601 1.079782 1.799519 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): 6.5042229 2.0094842 1.7345394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5012628425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000110 0.000137 -0.000159 Rot= 1.000000 0.000139 -0.000230 0.000016 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.307306389573E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.22D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.02D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.29D-06 Max=2.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.52D-08 Max=8.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=8.04D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000452333 0.000304933 0.000430777 2 1 0.000050583 0.000097607 0.000309472 3 6 -0.000198845 -0.000019994 0.000023216 4 1 -0.000030069 0.000002296 0.000008264 5 1 -0.000014522 -0.000004587 -0.000006542 6 6 0.000476942 0.000118254 -0.000309652 7 1 -0.000037623 -0.000069761 -0.000309905 8 1 0.000045276 0.000027844 0.000011593 9 6 0.000071485 -0.000121603 -0.000025880 10 1 0.000011040 -0.000005193 0.000005829 11 6 -0.000074267 -0.000062132 0.000009425 12 1 -0.000012009 0.000004997 0.000004456 13 1 -0.000008853 -0.000011764 -0.000006972 14 6 0.000139312 -0.000220869 -0.000119703 15 1 0.000007433 -0.000023823 -0.000017861 16 1 0.000026451 -0.000016205 -0.000006516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476942 RMS 0.000157487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000352 at pt 17 Maximum DWI gradient std dev = 0.267636343 at pt 181 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 20.90052 # OF POINTS ALONG THE PATH = 78 # 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 -0.278239 1.401341 -0.369393 2 1 0 -0.812754 0.997660 -1.232428 3 6 0 1.041754 0.740056 -0.092516 4 1 0 1.627883 0.664683 -1.030860 5 1 0 1.659415 1.352701 0.595013 6 6 0 -0.787339 2.381564 0.374249 7 1 0 -0.297068 2.797759 1.241940 8 1 0 -1.741866 2.843199 0.169304 9 6 0 0.124377 -1.587592 -0.416227 10 1 0 0.563770 -1.654290 -1.413142 11 6 0 0.834851 -0.655223 0.521326 12 1 0 1.819482 -1.092501 0.789544 13 1 0 0.282401 -0.554415 1.478721 14 6 0 -0.954195 -2.291813 -0.079191 15 1 0 -1.423306 -2.246783 0.892543 16 1 0 -1.454219 -2.969104 -0.755351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092471 0.000000 3 C 1.502111 2.192021 0.000000 4 H 2.147907 2.471480 1.108926 0.000000 5 H 2.164936 3.094707 1.108844 1.765736 0.000000 6 C 1.331549 2.120671 2.501599 3.279528 2.663437 7 H 2.132307 3.103029 2.794165 3.663478 2.516849 8 H 2.123994 2.496821 3.498613 4.188261 3.737850 9 C 3.016291 2.868435 2.522759 2.776877 3.467603 10 H 3.336955 2.993378 2.775863 2.579944 3.778243 11 C 2.502360 2.919293 1.538316 2.186397 2.171888 12 H 3.458730 3.922474 2.177420 2.537375 2.458145 13 H 2.748604 3.310382 2.172800 3.097502 2.512807 14 C 3.765703 3.488637 3.629907 4.039018 4.535195 15 H 4.026471 3.926153 3.996007 4.635285 4.748471 16 H 4.542321 4.046516 4.519635 4.772805 5.495107 6 7 8 9 10 6 C 0.000000 7 H 1.080034 0.000000 8 H 1.079922 1.800016 0.000000 9 C 4.148527 4.707275 4.843306 0.000000 10 H 4.616099 5.254640 5.295988 1.091491 0.000000 11 C 3.446042 3.704539 4.359168 1.501029 2.194033 12 H 4.363154 4.451805 5.343934 2.138312 2.596968 13 H 3.314238 3.410120 4.166054 2.164083 3.106728 14 C 4.698287 5.299146 5.201011 1.331480 2.118980 15 H 4.700497 5.180530 5.150967 2.131369 3.100919 16 H 5.509117 6.211673 5.892418 2.124982 2.496738 11 12 13 14 15 11 C 0.000000 12 H 1.110249 0.000000 13 H 1.109941 1.768366 0.000000 14 C 2.497945 3.144254 2.640987 0.000000 15 H 2.787496 3.443639 2.473287 1.079981 0.000000 16 H 3.496253 4.077433 3.719899 1.079787 1.799516 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): 6.5809562 1.9925369 1.7234674 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4447086780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000117 0.000134 -0.000169 Rot= 1.000000 0.000135 -0.000253 0.000013 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.306633922605E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.26D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.92D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.02D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.28D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.51D-08 Max=8.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000446138 0.000320710 0.000437056 2 1 0.000060547 0.000108757 0.000311992 3 6 -0.000195913 -0.000019239 0.000030463 4 1 -0.000029432 0.000003008 0.000009585 5 1 -0.000014417 -0.000004252 -0.000005059 6 6 0.000469735 0.000086860 -0.000321118 7 1 -0.000047814 -0.000083051 -0.000313623 8 1 0.000045359 0.000026589 0.000010565 9 6 0.000062016 -0.000112807 -0.000030177 10 1 0.000008976 -0.000003775 0.000003795 11 6 -0.000065897 -0.000062914 0.000006664 12 1 -0.000009760 0.000003820 0.000003134 13 1 -0.000007129 -0.000012117 -0.000006048 14 6 0.000137046 -0.000211980 -0.000114059 15 1 0.000008451 -0.000023834 -0.000015922 16 1 0.000024372 -0.000015775 -0.000007248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469735 RMS 0.000157664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 17 Maximum DWI gradient std dev = 0.279404557 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 21.16856 # OF POINTS ALONG THE PATH = 79 # 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 -0.287763 1.399674 -0.358458 2 1 0 -0.840726 0.976294 -1.200289 3 6 0 1.034030 0.738743 -0.089881 4 1 0 1.614606 0.666331 -1.032039 5 1 0 1.655337 1.350223 0.595384 6 6 0 -0.777124 2.402561 0.368011 7 1 0 -0.268254 2.839007 1.214799 8 1 0 -1.732742 2.864400 0.168640 9 6 0 0.127766 -1.592745 -0.418192 10 1 0 0.569659 -1.656495 -1.414215 11 6 0 0.832028 -0.658142 0.521792 12 1 0 1.818097 -1.091369 0.791411 13 1 0 0.277478 -0.561041 1.478355 14 6 0 -0.948268 -2.302312 -0.084271 15 1 0 -1.419713 -2.260540 0.886480 16 1 0 -1.443573 -2.981296 -0.762214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092565 0.000000 3 C 1.502032 2.191836 0.000000 4 H 2.147210 2.480533 1.109042 0.000000 5 H 2.165155 3.097515 1.108837 1.765750 0.000000 6 C 1.331545 2.120812 2.501646 3.270322 2.660071 7 H 2.132416 3.103236 2.794502 3.648831 2.510051 8 H 2.123963 2.496918 3.498611 4.180655 3.735495 9 C 3.021722 2.854753 2.522883 2.773253 3.467258 10 H 3.345141 2.994417 2.776088 2.575557 3.775916 11 C 2.502675 2.904316 1.538258 2.186562 2.171816 12 H 3.458633 3.912984 2.177326 2.540844 2.454851 13 H 2.745502 3.284648 2.172826 3.097811 2.516160 14 C 3.770430 3.465013 3.630089 4.034778 4.536706 15 H 4.028442 3.894474 3.996227 4.631888 4.751661 16 H 4.548825 4.027139 4.519871 4.767646 5.496214 6 7 8 9 10 6 C 0.000000 7 H 1.080039 0.000000 8 H 1.079931 1.799950 0.000000 9 C 4.171260 4.739612 4.865388 0.000000 10 H 4.633151 5.274785 5.314600 1.091511 0.000000 11 C 3.461346 3.731076 4.371620 1.501013 2.194008 12 H 4.372869 4.469896 5.352047 2.138162 2.596681 13 H 3.335863 3.453637 4.182102 2.164190 3.106823 14 C 4.729659 5.346322 5.232043 1.331479 2.118946 15 H 4.735635 5.238227 5.184427 2.131386 3.100914 16 H 5.541432 6.258265 5.926404 2.124977 2.496659 11 12 13 14 15 11 C 0.000000 12 H 1.110275 0.000000 13 H 1.109940 1.768232 0.000000 14 C 2.498011 3.144197 2.641265 0.000000 15 H 2.787653 3.443749 2.473675 1.079983 0.000000 16 H 3.496294 4.077261 3.720188 1.079793 1.799514 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): 6.6587909 1.9761109 1.7125231 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3892829472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000123 0.000131 -0.000180 Rot= 1.000000 0.000132 -0.000274 0.000011 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.305978130951E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.97D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.27D-06 Max=2.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.51D-08 Max=8.46D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000437130 0.000336124 0.000439975 2 1 0.000070139 0.000119479 0.000311760 3 6 -0.000192420 -0.000018507 0.000035760 4 1 -0.000028952 0.000003500 0.000010866 5 1 -0.000014318 -0.000004087 -0.000004107 6 6 0.000460808 0.000055966 -0.000328712 7 1 -0.000057657 -0.000095944 -0.000314413 8 1 0.000045466 0.000025272 0.000009679 9 6 0.000053358 -0.000104805 -0.000033275 10 1 0.000007007 -0.000002515 0.000002571 11 6 -0.000059404 -0.000062739 0.000004468 12 1 -0.000008241 0.000003023 0.000002036 13 1 -0.000005640 -0.000012299 -0.000005594 14 6 0.000134828 -0.000203489 -0.000108709 15 1 0.000009486 -0.000023753 -0.000014670 16 1 0.000022670 -0.000015224 -0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460808 RMS 0.000157285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000371 at pt 17 Maximum DWI gradient std dev = 0.290259715 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 21.43661 # OF POINTS ALONG THE PATH = 80 # 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 -0.297221 1.398116 -0.347021 2 1 0 -0.868439 0.955586 -1.166639 3 6 0 1.026321 0.737469 -0.086935 4 1 0 1.601293 0.668328 -1.032911 5 1 0 1.651243 1.347670 0.596176 6 6 0 -0.766975 2.423209 0.361159 7 1 0 -0.239688 2.879398 1.185992 8 1 0 -1.723622 2.885335 0.167419 9 6 0 0.130903 -1.597612 -0.420314 10 1 0 0.574714 -1.657887 -1.415723 11 6 0 0.829404 -0.661203 0.522146 12 1 0 1.816976 -1.090545 0.792592 13 1 0 0.273182 -0.568143 1.478136 14 6 0 -0.942325 -2.312738 -0.089239 15 1 0 -1.415530 -2.274741 0.880812 16 1 0 -1.433245 -2.993090 -0.769008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092656 0.000000 3 C 1.501953 2.191678 0.000000 4 H 2.146484 2.489976 1.109164 0.000000 5 H 2.165336 3.100007 1.108834 1.765765 0.000000 6 C 1.331542 2.120939 2.501683 3.260634 2.657027 7 H 2.132518 3.103426 2.794813 3.633397 2.503936 8 H 2.123932 2.496994 3.498601 4.172646 3.733358 9 C 3.027053 2.841568 2.522998 2.769803 3.466897 10 H 3.352842 2.995826 2.776213 2.571319 3.773595 11 C 2.503105 2.889408 1.538194 2.186703 2.171744 12 H 3.458610 3.903421 2.177232 2.544134 2.451722 13 H 2.742761 3.258817 2.172853 3.098080 2.519374 14 C 3.775321 3.442121 3.630336 4.030790 4.538169 15 H 4.030889 3.863467 3.996571 4.628738 4.754784 16 H 4.555362 4.008636 4.520151 4.762778 5.497272 6 7 8 9 10 6 C 0.000000 7 H 1.080041 0.000000 8 H 1.079940 1.799885 0.000000 9 C 4.193315 4.770867 4.886871 0.000000 10 H 4.648955 5.293309 5.331937 1.091531 0.000000 11 C 3.476772 3.757593 4.384257 1.500999 2.193988 12 H 4.382853 4.488327 5.360438 2.138014 2.596488 13 H 3.358237 3.497703 4.199014 2.164293 3.106909 14 C 4.760546 5.392420 5.262724 1.331478 2.118915 15 H 4.770890 5.295364 5.218260 2.131405 3.100912 16 H 5.572925 6.303390 5.959623 2.124972 2.496580 11 12 13 14 15 11 C 0.000000 12 H 1.110303 0.000000 13 H 1.109937 1.768098 0.000000 14 C 2.498076 3.144062 2.641541 0.000000 15 H 2.787808 3.443719 2.474070 1.079984 0.000000 16 H 3.496335 4.077035 3.720474 1.079800 1.799513 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): 6.7377447 1.9601546 1.7017171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3348409581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000128 0.000127 -0.000189 Rot= 1.000000 0.000129 -0.000293 0.000009 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.305340592693E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.35D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.26D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.21D-07 Max=4.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.50D-08 Max=8.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.74D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000425874 0.000351126 0.000439805 2 1 0.000079512 0.000129814 0.000309416 3 6 -0.000188341 -0.000017690 0.000039466 4 1 -0.000028518 0.000003821 0.000012079 5 1 -0.000014209 -0.000004023 -0.000003536 6 6 0.000450456 0.000025253 -0.000332955 7 1 -0.000067285 -0.000108509 -0.000312940 8 1 0.000045581 0.000023876 0.000008929 9 6 0.000045153 -0.000097371 -0.000035409 10 1 0.000005101 -0.000001389 0.000001926 11 6 -0.000054398 -0.000061754 0.000002687 12 1 -0.000007210 0.000002468 0.000001138 13 1 -0.000004375 -0.000012322 -0.000005417 14 6 0.000132644 -0.000195138 -0.000103519 15 1 0.000010523 -0.000023577 -0.000013899 16 1 0.000021240 -0.000014586 -0.000007771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450456 RMS 0.000156440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 19 Maximum DWI gradient std dev = 0.300933778 at pt 179 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 21.70466 # OF POINTS ALONG THE PATH = 81 # 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 -0.306590 1.396715 -0.335108 2 1 0 -0.895843 0.935678 -1.131546 3 6 0 1.018628 0.736233 -0.083728 4 1 0 1.587912 0.670596 -1.033534 5 1 0 1.647184 1.345039 0.597290 6 6 0 -0.756882 2.443482 0.353742 7 1 0 -0.211382 2.918804 1.155607 8 1 0 -1.714482 2.906012 0.165717 9 6 0 0.133798 -1.602211 -0.422576 10 1 0 0.578995 -1.658520 -1.417621 11 6 0 0.826921 -0.664367 0.522408 12 1 0 1.816040 -1.089977 0.793214 13 1 0 0.269382 -0.575617 1.478035 14 6 0 -0.936353 -2.323126 -0.094108 15 1 0 -1.410797 -2.289386 0.875496 16 1 0 -1.423170 -3.004568 -0.775746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092743 0.000000 3 C 1.501876 2.191552 0.000000 4 H 2.145736 2.499783 1.109290 0.000000 5 H 2.165472 3.102167 1.108834 1.765779 0.000000 6 C 1.331540 2.121052 2.501703 3.250496 2.654323 7 H 2.132616 3.103602 2.795084 3.617214 2.498545 8 H 2.123903 2.497054 3.498579 4.164264 3.731447 9 C 3.032351 2.829078 2.523105 2.766472 3.466518 10 H 3.360142 2.997807 2.776218 2.567141 3.771241 11 C 2.503645 2.874652 1.538126 2.186822 2.171670 12 H 3.458657 3.893879 2.177140 2.547287 2.448714 13 H 2.740315 3.232905 2.172884 3.098314 2.522493 14 C 3.780463 3.420194 3.630666 4.027010 4.539618 15 H 4.033879 3.833333 3.997072 4.625813 4.757909 16 H 4.562039 3.991266 4.520492 4.758140 5.498307 6 7 8 9 10 6 C 0.000000 7 H 1.080041 0.000000 8 H 1.079947 1.799821 0.000000 9 C 4.214690 4.800978 4.907780 0.000000 10 H 4.663551 5.310187 5.348079 1.091552 0.000000 11 C 3.492221 3.783930 4.396995 1.500988 2.193973 12 H 4.392995 4.506895 5.369011 2.137865 2.596404 13 H 3.381155 3.542044 4.216591 2.164393 3.106985 14 C 4.790964 5.437389 5.293098 1.331478 2.118884 15 H 4.806233 5.351851 5.252445 2.131426 3.100911 16 H 5.603653 6.347037 5.992175 2.124966 2.496500 11 12 13 14 15 11 C 0.000000 12 H 1.110332 0.000000 13 H 1.109932 1.767964 0.000000 14 C 2.498141 3.143830 2.641821 0.000000 15 H 2.787964 3.443520 2.474482 1.079985 0.000000 16 H 3.496377 4.076736 3.720761 1.079807 1.799510 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): 6.8178207 1.9446247 1.6910591 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2812563448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000133 0.000122 -0.000199 Rot= 1.000000 0.000126 -0.000311 0.000007 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.304723138586E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.00D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.25D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.50D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.60D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000412809 0.000365622 0.000436761 2 1 0.000088799 0.000139804 0.000305439 3 6 -0.000183654 -0.000016727 0.000041888 4 1 -0.000028052 0.000004012 0.000013217 5 1 -0.000014088 -0.000004011 -0.000003231 6 6 0.000438887 -0.000005466 -0.000334257 7 1 -0.000076819 -0.000120810 -0.000309706 8 1 0.000045692 0.000022396 0.000008309 9 6 0.000037118 -0.000090343 -0.000036774 10 1 0.000003218 -0.000000371 0.000001716 11 6 -0.000050529 -0.000060085 0.000001216 12 1 -0.000006500 0.000002065 0.000000408 13 1 -0.000003307 -0.000012202 -0.000005399 14 6 0.000130477 -0.000186702 -0.000098379 15 1 0.000011572 -0.000023302 -0.000013483 16 1 0.000019994 -0.000013879 -0.000007725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438887 RMS 0.000155213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 19 Maximum DWI gradient std dev = 0.311988782 at pt 134 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 21.97271 # OF POINTS ALONG THE PATH = 82 # 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 -0.315844 1.395507 -0.322742 2 1 0 -0.922890 0.916674 -1.095066 3 6 0 1.010955 0.735031 -0.080295 4 1 0 1.574450 0.673081 -1.033944 5 1 0 1.643201 1.342328 0.598660 6 6 0 -0.746839 2.463356 0.345795 7 1 0 -0.183352 2.957128 1.123714 8 1 0 -1.705308 2.926429 0.163591 9 6 0 0.136453 -1.606552 -0.424964 10 1 0 0.582528 -1.658418 -1.419880 11 6 0 0.824532 -0.667604 0.522591 12 1 0 1.815227 -1.089633 0.793368 13 1 0 0.265976 -0.583383 1.478026 14 6 0 -0.930339 -2.333506 -0.098884 15 1 0 -1.405525 -2.304494 0.870509 16 1 0 -1.413296 -3.015787 -0.782436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092827 0.000000 3 C 1.501800 2.191463 0.000000 4 H 2.144975 2.509936 1.109419 0.000000 5 H 2.165564 3.103983 1.108839 1.765790 0.000000 6 C 1.331541 2.121155 2.501700 3.239931 2.651969 7 H 2.132709 3.103764 2.795303 3.600309 2.493905 8 H 2.123877 2.497100 3.498541 4.155536 3.729769 9 C 3.037660 2.817430 2.523205 2.763226 3.466120 10 H 3.367082 3.000482 2.776083 2.562956 3.768820 11 C 2.504290 2.860111 1.538054 2.186918 2.171596 12 H 3.458768 3.884421 2.177048 2.550333 2.445799 13 H 2.738116 3.206926 2.172918 3.098515 2.525548 14 C 3.785928 3.399427 3.631100 4.023415 4.541082 15 H 4.037482 3.804254 3.997765 4.623111 4.761087 16 H 4.568943 3.975234 4.520911 4.753697 5.499343 6 7 8 9 10 6 C 0.000000 7 H 1.080040 0.000000 8 H 1.079953 1.799758 0.000000 9 C 4.235378 4.829892 4.928123 0.000000 10 H 4.676949 5.325383 5.363059 1.091573 0.000000 11 C 3.507617 3.809969 4.409767 1.500979 2.193962 12 H 4.403207 4.525452 5.377689 2.137714 2.596445 13 H 3.404461 3.586454 4.234676 2.164491 3.107050 14 C 4.820923 5.481199 5.323193 1.331478 2.118853 15 H 4.841651 5.407633 5.286980 2.131448 3.100912 16 H 5.633656 6.389201 6.024132 2.124959 2.496417 11 12 13 14 15 11 C 0.000000 12 H 1.110362 0.000000 13 H 1.109925 1.767830 0.000000 14 C 2.498206 3.143480 2.642110 0.000000 15 H 2.788120 3.443121 2.474918 1.079985 0.000000 16 H 3.496418 4.076345 3.721053 1.079814 1.799508 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): 6.8990010 1.9294866 1.6805592 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2284250185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000137 0.000116 -0.000207 Rot= 1.000000 0.000123 -0.000328 0.000005 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.304127719815E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.43D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.00D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.24D-06 Max=2.57D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.49D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000398279 0.000379506 0.000431021 2 1 0.000098097 0.000149485 0.000300151 3 6 -0.000178335 -0.000015600 0.000043299 4 1 -0.000027496 0.000004110 0.000014285 5 1 -0.000013957 -0.000004024 -0.000003102 6 6 0.000426253 -0.000036280 -0.000332949 7 1 -0.000086358 -0.000132894 -0.000305060 8 1 0.000045791 0.000020831 0.000007803 9 6 0.000029023 -0.000083612 -0.000037524 10 1 0.000001311 0.000000556 0.000001868 11 6 -0.000047499 -0.000057843 -0.000000034 12 1 -0.000005998 0.000001753 -0.000000185 13 1 -0.000002400 -0.000011956 -0.000005472 14 6 0.000128322 -0.000177993 -0.000093195 15 1 0.000012657 -0.000022924 -0.000013364 16 1 0.000018867 -0.000013116 -0.000007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431021 RMS 0.000153677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000379 at pt 21 Maximum DWI gradient std dev = 0.323909485 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 22.24076 # OF POINTS ALONG THE PATH = 83 # 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 -0.324959 1.394518 -0.309941 2 1 0 -0.949528 0.898650 -1.057250 3 6 0 1.003311 0.733867 -0.076656 4 1 0 1.560912 0.675749 -1.034157 5 1 0 1.639320 1.339535 0.600248 6 6 0 -0.736845 2.482810 0.337346 7 1 0 -0.155623 2.994294 1.090370 8 1 0 -1.696093 2.946578 0.161078 9 6 0 0.138858 -1.610634 -0.427473 10 1 0 0.585310 -1.657579 -1.422488 11 6 0 0.822203 -0.670890 0.522703 12 1 0 1.814485 -1.089491 0.793115 13 1 0 0.262891 -0.591381 1.478090 14 6 0 -0.924268 -2.343904 -0.103572 15 1 0 -1.399706 -2.320097 0.865839 16 1 0 -1.403588 -3.026795 -0.789086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092906 0.000000 3 C 1.501727 2.191415 0.000000 4 H 2.144207 2.520422 1.109551 0.000000 5 H 2.165608 3.105450 1.108847 1.765797 0.000000 6 C 1.331544 2.121248 2.501669 3.228959 2.649973 7 H 2.132798 3.103914 2.795463 3.582703 2.490034 8 H 2.123854 2.497136 3.498484 4.146484 3.728329 9 C 3.043005 2.806726 2.523298 2.760045 3.465703 10 H 3.373670 3.003904 2.775789 2.558714 3.766310 11 C 2.505032 2.845828 1.537977 2.186993 2.171521 12 H 3.458938 3.875090 2.176956 2.553291 2.442959 13 H 2.736132 3.180897 2.172956 3.098687 2.528557 14 C 3.791776 3.379985 3.631661 4.020001 4.542585 15 H 4.041771 3.776409 3.998685 4.620642 4.764361 16 H 4.576138 3.960708 4.521427 4.749437 5.500398 6 7 8 9 10 6 C 0.000000 7 H 1.080037 0.000000 8 H 1.079957 1.799697 0.000000 9 C 4.255360 4.857565 4.947890 0.000000 10 H 4.689130 5.338854 5.376871 1.091594 0.000000 11 C 3.522899 3.835618 4.422517 1.500971 2.193956 12 H 4.413428 4.543896 5.386416 2.137557 2.596631 13 H 3.428035 3.630778 4.253151 2.164586 3.107103 14 C 4.850434 5.523828 5.353032 1.331479 2.118822 15 H 4.877152 5.462684 5.321879 2.131473 3.100913 16 H 5.662963 6.429875 6.055539 2.124951 2.496331 11 12 13 14 15 11 C 0.000000 12 H 1.110394 0.000000 13 H 1.109917 1.767695 0.000000 14 C 2.498271 3.142988 2.642412 0.000000 15 H 2.788280 3.442486 2.475387 1.079985 0.000000 16 H 3.496458 4.075844 3.721355 1.079822 1.799504 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): 6.9812443 1.9147128 1.6702278 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1762633546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000140 0.000109 -0.000215 Rot= 1.000000 0.000120 -0.000345 0.000003 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.303556328003E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.23D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.19D-07 Max=4.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.49D-08 Max=8.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000382521 0.000392696 0.000422678 2 1 0.000107451 0.000158855 0.000293761 3 6 -0.000172355 -0.000014299 0.000043936 4 1 -0.000026809 0.000004130 0.000015282 5 1 -0.000013814 -0.000004038 -0.000003072 6 6 0.000412630 -0.000067233 -0.000329264 7 1 -0.000095947 -0.000144758 -0.000299226 8 1 0.000045855 0.000019184 0.000007392 9 6 0.000020690 -0.000077131 -0.000037773 10 1 -0.000000675 0.000001404 0.000002356 11 6 -0.000045058 -0.000055131 -0.000001129 12 1 -0.000005629 0.000001503 -0.000000671 13 1 -0.000001620 -0.000011611 -0.000005599 14 6 0.000126177 -0.000168832 -0.000087900 15 1 0.000013821 -0.000022439 -0.000013528 16 1 0.000017806 -0.000012299 -0.000007243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422678 RMS 0.000151887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 23 Maximum DWI gradient std dev = 0.337107934 at pt 133 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 22.50880 # OF POINTS ALONG THE PATH = 84 # 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 -0.333909 1.393769 -0.296724 2 1 0 -0.975703 0.881660 -1.018146 3 6 0 0.995708 0.732742 -0.072820 4 1 0 1.547316 0.678581 -1.034171 5 1 0 1.635559 1.336661 0.602042 6 6 0 -0.726904 2.501825 0.328412 7 1 0 -0.128229 3.030243 1.055623 8 1 0 -1.686837 2.966444 0.158200 9 6 0 0.140997 -1.614448 -0.430103 10 1 0 0.587305 -1.655973 -1.425447 11 6 0 0.819904 -0.674209 0.522750 12 1 0 1.813776 -1.089546 0.792494 13 1 0 0.260076 -0.599571 1.478215 14 6 0 -0.918130 -2.354346 -0.108171 15 1 0 -1.393311 -2.336241 0.861489 16 1 0 -1.394024 -3.037624 -0.795695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092980 0.000000 3 C 1.501656 2.191411 0.000000 4 H 2.143439 2.531230 1.109685 0.000000 5 H 2.165605 3.106562 1.108858 1.765800 0.000000 6 C 1.331551 2.121333 2.501606 3.217597 2.648342 7 H 2.132884 3.104052 2.795555 3.564408 2.486947 8 H 2.123835 2.497163 3.498406 4.137126 3.727131 9 C 3.048392 2.797029 2.523387 2.756921 3.465268 10 H 3.379878 3.008067 2.775311 2.554380 3.763695 11 C 2.505864 2.831836 1.537896 2.187046 2.171446 12 H 3.459161 3.865911 2.176864 2.556165 2.440186 13 H 2.734343 3.154841 2.172999 3.098830 2.531526 14 C 3.798056 3.362009 3.632373 4.016783 4.544145 15 H 4.046821 3.749975 3.999875 4.618437 4.767764 16 H 4.583673 3.947818 4.522060 4.745369 5.501491 6 7 8 9 10 6 C 0.000000 7 H 1.080034 0.000000 8 H 1.079960 1.799638 0.000000 9 C 4.274611 4.883955 4.967056 0.000000 10 H 4.700047 5.350543 5.389471 1.091616 0.000000 11 C 3.538019 3.860813 4.435201 1.500964 2.193953 12 H 4.423615 4.562157 5.395152 2.137395 2.596985 13 H 3.451788 3.674904 4.271929 2.164678 3.107140 14 C 4.879505 5.565263 5.382626 1.331480 2.118791 15 H 4.912754 5.516999 5.357167 2.131500 3.100916 16 H 5.691586 6.469051 6.086418 2.124941 2.496239 11 12 13 14 15 11 C 0.000000 12 H 1.110426 0.000000 13 H 1.109907 1.767561 0.000000 14 C 2.498336 3.142328 2.642731 0.000000 15 H 2.788443 3.441572 2.475896 1.079983 0.000000 16 H 3.496498 4.075209 3.721668 1.079830 1.799499 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): 7.0644837 1.9002826 1.6600759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1247078263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000144 0.000102 -0.000223 Rot= 1.000000 0.000117 -0.000362 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.303010948501E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.22D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.18D-07 Max=4.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.48D-08 Max=8.20D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000365791 0.000405048 0.000411870 2 1 0.000116883 0.000167921 0.000286368 3 6 -0.000165695 -0.000012858 0.000043975 4 1 -0.000025953 0.000004105 0.000016210 5 1 -0.000013656 -0.000004042 -0.000003084 6 6 0.000398128 -0.000098239 -0.000323412 7 1 -0.000105632 -0.000156416 -0.000292331 8 1 0.000045879 0.000017462 0.000007057 9 6 0.000011953 -0.000070895 -0.000037608 10 1 -0.000002793 0.000002176 0.000003212 11 6 -0.000043011 -0.000052023 -0.000002122 12 1 -0.000005344 0.000001282 -0.000001076 13 1 -0.000000931 -0.000011168 -0.000005766 14 6 0.000124081 -0.000159090 -0.000082435 15 1 0.000015107 -0.000021831 -0.000014008 16 1 0.000016777 -0.000011431 -0.000006850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411870 RMS 0.000149903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 23 Maximum DWI gradient std dev = 0.351966410 at pt 177 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 22.77685 # OF POINTS ALONG THE PATH = 85 # 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 -0.342667 1.393273 -0.283109 2 1 0 -1.001351 0.865746 -0.977807 3 6 0 0.988162 0.731663 -0.068788 4 1 0 1.533701 0.681572 -1.033970 5 1 0 1.631927 1.333702 0.604053 6 6 0 -0.717025 2.520379 0.319006 7 1 0 -0.101214 3.064921 1.019518 8 1 0 -1.677544 2.986008 0.154966 9 6 0 0.142841 -1.617977 -0.432856 10 1 0 0.588448 -1.653544 -1.428770 11 6 0 0.817616 -0.677550 0.522732 12 1 0 1.813068 -1.089802 0.791522 13 1 0 0.257497 -0.607926 1.478392 14 6 0 -0.911910 -2.364855 -0.112676 15 1 0 -1.386288 -2.352990 0.857471 16 1 0 -1.384592 -3.048295 -0.802264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093048 0.000000 3 C 1.501588 2.191451 0.000000 4 H 2.142677 2.542354 1.109819 0.000000 5 H 2.165554 3.107317 1.108873 1.765797 0.000000 6 C 1.331561 2.121409 2.501510 3.205857 2.647079 7 H 2.132966 3.104178 2.795575 3.545435 2.484655 8 H 2.123820 2.497183 3.498303 4.127479 3.726177 9 C 3.053813 2.788374 2.523474 2.753862 3.464818 10 H 3.385647 3.012914 2.774624 2.549929 3.760965 11 C 2.506780 2.818159 1.537811 2.187078 2.171370 12 H 3.459434 3.856896 2.176772 2.558952 2.437484 13 H 2.732742 3.128789 2.173047 3.098946 2.534451 14 C 3.804814 3.345629 3.633266 4.013791 4.545782 15 H 4.052722 3.725142 4.001381 4.616541 4.771324 16 H 4.591586 3.936675 4.522835 4.741522 5.502637 6 7 8 9 10 6 C 0.000000 7 H 1.080030 0.000000 8 H 1.079962 1.799581 0.000000 9 C 4.293094 4.909021 4.985581 0.000000 10 H 4.709630 5.360379 5.400777 1.091639 0.000000 11 C 3.552939 3.885503 4.447779 1.500957 2.193956 12 H 4.433740 4.580194 5.403869 2.137224 2.597536 13 H 3.475653 3.718742 4.290944 2.164768 3.107159 14 C 4.908140 5.605493 5.411983 1.331481 2.118759 15 H 4.948493 5.570586 5.392888 2.131531 3.100920 16 H 5.719530 6.506716 6.116774 2.124929 2.496142 11 12 13 14 15 11 C 0.000000 12 H 1.110461 0.000000 13 H 1.109895 1.767426 0.000000 14 C 2.498400 3.141471 2.643069 0.000000 15 H 2.788610 3.440330 2.476453 1.079982 0.000000 16 H 3.496537 4.074418 3.721996 1.079838 1.799493 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): 7.1486319 1.8861792 1.6501145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0737085153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000147 0.000094 -0.000229 Rot= 1.000000 0.000114 -0.000379 -0.000001 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.302493527143E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.21D-06 Max=2.33D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.16D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.48D-08 Max=8.12D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000348219 0.000416465 0.000398615 2 1 0.000126330 0.000176614 0.000277985 3 6 -0.000158339 -0.000011295 0.000043577 4 1 -0.000024900 0.000004038 0.000017056 5 1 -0.000013475 -0.000004021 -0.000003089 6 6 0.000382767 -0.000129208 -0.000315504 7 1 -0.000115355 -0.000167780 -0.000284390 8 1 0.000045830 0.000015673 0.000006771 9 6 0.000002686 -0.000064977 -0.000037081 10 1 -0.000005112 0.000002866 0.000004506 11 6 -0.000041213 -0.000048595 -0.000003047 12 1 -0.000005111 0.000001086 -0.000001419 13 1 -0.000000311 -0.000010651 -0.000005968 14 6 0.000122093 -0.000148618 -0.000076771 15 1 0.000016581 -0.000021084 -0.000014875 16 1 0.000015750 -0.000010514 -0.000006365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416465 RMS 0.000147751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000351 at pt 36 Maximum DWI gradient std dev = 0.370377583 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 23.04489 # OF POINTS ALONG THE PATH = 86 # 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 -0.351199 1.393042 -0.269119 2 1 0 -1.026399 0.850940 -0.936293 3 6 0 0.980694 0.730636 -0.064549 4 1 0 1.520118 0.684729 -1.033521 5 1 0 1.628428 1.330657 0.606313 6 6 0 -0.707220 2.538451 0.309135 7 1 0 -0.074635 3.098281 0.982100 8 1 0 -1.668224 3.005247 0.151370 9 6 0 0.144354 -1.621197 -0.435739 10 1 0 0.588644 -1.650217 -1.432479 11 6 0 0.815321 -0.680903 0.522649 12 1 0 1.812334 -1.090275 0.790200 13 1 0 0.255134 -0.616427 1.478616 14 6 0 -0.905595 -2.375458 -0.117078 15 1 0 -1.378566 -2.370422 0.853812 16 1 0 -1.375292 -3.058825 -0.808787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093110 0.000000 3 C 1.501523 2.191536 0.000000 4 H 2.141926 2.553787 1.109953 0.000000 5 H 2.165455 3.107710 1.108891 1.765789 0.000000 6 C 1.331575 2.121476 2.501378 3.193751 2.646192 7 H 2.133044 3.104291 2.795520 3.525790 2.483170 8 H 2.123810 2.497196 3.498177 4.117560 3.725471 9 C 3.059244 2.780769 2.523561 2.750884 3.464359 10 H 3.390890 3.018336 2.773697 2.545346 3.758115 11 C 2.507771 2.804815 1.537722 2.187088 2.171293 12 H 3.459755 3.848052 2.176681 2.561639 2.434861 13 H 2.731334 3.102785 2.173101 3.099036 2.537318 14 C 3.812094 3.330968 3.634372 4.011072 4.547511 15 H 4.059572 3.702118 4.003255 4.615014 4.775066 16 H 4.599906 3.927372 4.523779 4.737943 5.503853 6 7 8 9 10 6 C 0.000000 7 H 1.080026 0.000000 8 H 1.079961 1.799526 0.000000 9 C 4.310764 4.932716 5.003410 0.000000 10 H 4.717777 5.368273 5.410672 1.091662 0.000000 11 C 3.567627 3.909648 4.460218 1.500952 2.193964 12 H 4.443786 4.597987 5.412549 2.137045 2.598318 13 H 3.499581 3.762224 4.310151 2.164853 3.107157 14 C 4.936346 5.644511 5.441107 1.331483 2.118727 15 H 4.984418 5.623470 5.429101 2.131565 3.100926 16 H 5.746788 6.542854 6.146599 2.124916 2.496040 11 12 13 14 15 11 C 0.000000 12 H 1.110497 0.000000 13 H 1.109882 1.767292 0.000000 14 C 2.498464 3.140380 2.643430 0.000000 15 H 2.788779 3.438702 2.477066 1.079980 0.000000 16 H 3.496573 4.073440 3.722340 1.079846 1.799485 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): 7.2335822 1.8723894 1.6403552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0232286987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000150 0.000084 -0.000235 Rot= 1.000000 0.000111 -0.000396 -0.000003 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.302005945701E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.58D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.20D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.15D-07 Max=4.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.47D-08 Max=8.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000329957 0.000426799 0.000382940 2 1 0.000135694 0.000184846 0.000268575 3 6 -0.000150276 -0.000009654 0.000042850 4 1 -0.000023627 0.000003936 0.000017801 5 1 -0.000013259 -0.000003969 -0.000003044 6 6 0.000366587 -0.000159938 -0.000305608 7 1 -0.000125038 -0.000178748 -0.000275378 8 1 0.000045680 0.000013830 0.000006512 9 6 -0.000007240 -0.000059511 -0.000036209 10 1 -0.000007705 0.000003456 0.000006356 11 6 -0.000039555 -0.000044902 -0.000003939 12 1 -0.000004918 0.000000915 -0.000001718 13 1 0.000000264 -0.000010070 -0.000006211 14 6 0.000120315 -0.000137272 -0.000070888 15 1 0.000018324 -0.000020175 -0.000016259 16 1 0.000014711 -0.000009545 -0.000005778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426799 RMS 0.000145456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 27 Maximum DWI gradient std dev = 0.388103056 at pt 175 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 23.31293 # OF POINTS ALONG THE PATH = 87 # 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 -0.359471 1.393086 -0.254780 2 1 0 -1.050763 0.837272 -0.893681 3 6 0 0.973329 0.729669 -0.060085 4 1 0 1.506640 0.688067 -1.032781 5 1 0 1.625060 1.327524 0.608873 6 6 0 -0.697506 2.556019 0.298805 7 1 0 -0.048555 3.130276 0.943423 8 1 0 -1.658889 3.024132 0.147397 9 6 0 0.145489 -1.624074 -0.438762 10 1 0 0.587766 -1.645886 -1.436608 11 6 0 0.813004 -0.684262 0.522497 12 1 0 1.811553 -1.090990 0.788514 13 1 0 0.252979 -0.625064 1.478883 14 6 0 -0.899167 -2.386183 -0.121366 15 1 0 -1.370049 -2.388639 0.850547 16 1 0 -1.366128 -3.069226 -0.815257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093164 0.000000 3 C 1.501460 2.191668 0.000000 4 H 2.141193 2.565525 1.110085 0.000000 5 H 2.165308 3.107739 1.108913 1.765773 0.000000 6 C 1.331591 2.121533 2.501208 3.181293 2.645686 7 H 2.133117 3.104390 2.795387 3.505482 2.482505 8 H 2.123804 2.497201 3.498025 4.107382 3.725018 9 C 3.064651 2.774202 2.523652 2.748015 3.463899 10 H 3.395486 3.024173 2.772496 2.540619 3.755148 11 C 2.508831 2.791819 1.537630 2.187077 2.171216 12 H 3.460121 3.839378 2.176589 2.564202 2.432336 13 H 2.730130 3.076886 2.173161 3.099102 2.540103 14 C 3.819940 3.318149 3.635730 4.008691 4.549350 15 H 4.067488 3.681139 4.005561 4.613934 4.779012 16 H 4.608657 3.919992 4.524925 4.734698 5.505158 6 7 8 9 10 6 C 0.000000 7 H 1.080020 0.000000 8 H 1.079959 1.799472 0.000000 9 C 4.327565 4.954991 5.020476 0.000000 10 H 4.724361 5.374121 5.419003 1.091687 0.000000 11 C 3.582053 3.933214 4.472487 1.500947 2.193979 12 H 4.453747 4.615527 5.421183 2.136856 2.599371 13 H 3.523534 3.805289 4.329518 2.164933 3.107128 14 C 4.964128 5.682310 5.470002 1.331487 2.118695 15 H 5.020595 5.675685 5.465889 2.131604 3.100935 16 H 5.773350 6.577446 6.175874 2.124900 2.495932 11 12 13 14 15 11 C 0.000000 12 H 1.110536 0.000000 13 H 1.109868 1.767158 0.000000 14 C 2.498525 3.139014 2.643819 0.000000 15 H 2.788950 3.436616 2.477745 1.079977 0.000000 16 H 3.496607 4.072242 3.722702 1.079854 1.799477 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): 7.3192140 1.8589019 1.6308091 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9732411586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000153 0.000074 -0.000239 Rot= 1.000000 0.000107 -0.000413 -0.000005 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.301549987734E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.62D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.19D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.14D-07 Max=4.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.46D-08 Max=7.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.01D-09 Max=7.58D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000311102 0.000435851 0.000364841 2 1 0.000144792 0.000192453 0.000258044 3 6 -0.000141510 -0.000007981 0.000041874 4 1 -0.000022115 0.000003802 0.000018417 5 1 -0.000012992 -0.000003879 -0.000002926 6 6 0.000349601 -0.000190133 -0.000293747 7 1 -0.000134517 -0.000189129 -0.000265199 8 1 0.000045391 0.000011945 0.000006255 9 6 -0.000017949 -0.000054710 -0.000034998 10 1 -0.000010671 0.000003905 0.000008955 11 6 -0.000037971 -0.000040994 -0.000004825 12 1 -0.000004757 0.000000776 -0.000001984 13 1 0.000000799 -0.000009435 -0.000006504 14 6 0.000118909 -0.000124885 -0.000064787 15 1 0.000020440 -0.000019058 -0.000018335 16 1 0.000013651 -0.000008528 -0.000005081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435851 RMS 0.000143019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 29 Maximum DWI gradient std dev = 0.410148494 at pt 174 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 23.58096 # OF POINTS ALONG THE PATH = 88 # 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 -0.367442 1.393414 -0.240125 2 1 0 -1.074349 0.824772 -0.850072 3 6 0 0.966097 0.728773 -0.055372 4 1 0 1.493355 0.691610 -1.031691 5 1 0 1.621816 1.324299 0.611806 6 6 0 -0.687902 2.573056 0.288021 7 1 0 -0.023053 3.160858 0.903561 8 1 0 -1.649554 3.042632 0.143020 9 6 0 0.146185 -1.626567 -0.441937 10 1 0 0.585649 -1.640422 -1.441196 11 6 0 0.810651 -0.687623 0.522269 12 1 0 1.810698 -1.091978 0.786438 13 1 0 0.251027 -0.633832 1.479192 14 6 0 -0.892605 -2.397066 -0.125524 15 1 0 -1.360613 -2.407765 0.847719 16 1 0 -1.357111 -3.079509 -0.821661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093210 0.000000 3 C 1.501401 2.191845 0.000000 4 H 2.140484 2.577562 1.110216 0.000000 5 H 2.165112 3.107398 1.108938 1.765752 0.000000 6 C 1.331612 2.121578 2.501002 3.168496 2.645568 7 H 2.133186 3.104473 2.795176 3.484520 2.482673 8 H 2.123802 2.497198 3.497848 4.096967 3.724822 9 C 3.069988 2.768636 2.523751 2.745291 3.463448 10 H 3.399281 3.030216 2.770981 2.535744 3.752070 11 C 2.509953 2.779189 1.537534 2.187044 2.171137 12 H 3.460535 3.830875 2.176496 2.566610 2.429932 13 H 2.729154 3.051168 2.173225 3.099147 2.542774 14 C 3.828402 3.307301 3.637384 4.006728 4.551321 15 H 4.076611 3.662478 4.008370 4.613399 4.783183 16 H 4.617864 3.914610 4.526313 4.731872 5.506574 6 7 8 9 10 6 C 0.000000 7 H 1.080012 0.000000 8 H 1.079955 1.799419 0.000000 9 C 4.343429 4.975786 5.036693 0.000000 10 H 4.729220 5.377796 5.425576 1.091714 0.000000 11 C 3.596187 3.956166 4.484556 1.500942 2.194003 12 H 4.463620 4.632815 5.429764 2.136655 2.600748 13 H 3.547479 3.847876 4.349018 2.165006 3.107067 14 C 4.991496 5.718886 5.498673 1.331492 2.118665 15 H 5.057112 5.727282 5.503356 2.131648 3.100949 16 H 5.799200 6.610468 6.204575 2.124883 2.495819 11 12 13 14 15 11 C 0.000000 12 H 1.110578 0.000000 13 H 1.109853 1.767026 0.000000 14 C 2.498582 3.137320 2.644239 0.000000 15 H 2.789121 3.433987 2.478504 1.079976 0.000000 16 H 3.496636 4.070783 3.723086 1.079862 1.799467 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): 7.4054011 1.8457060 1.6214873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9237280486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000157 0.000063 -0.000243 Rot= 1.000000 0.000103 -0.000431 -0.000009 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.301127295146E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.65D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.18D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.12D-07 Max=4.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.45D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.99D-09 Max=7.64D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000291746 0.000443314 0.000344301 2 1 0.000153354 0.000199202 0.000246263 3 6 -0.000132051 -0.000006328 0.000040680 4 1 -0.000020352 0.000003628 0.000018858 5 1 -0.000012654 -0.000003750 -0.000002710 6 6 0.000331793 -0.000219323 -0.000279880 7 1 -0.000143542 -0.000198652 -0.000253711 8 1 0.000044914 0.000010038 0.000005965 9 6 -0.000029588 -0.000050898 -0.000033417 10 1 -0.000014125 0.000004163 0.000012567 11 6 -0.000036414 -0.000036936 -0.000005731 12 1 -0.000004637 0.000000683 -0.000002223 13 1 0.000001304 -0.000008754 -0.000006864 14 6 0.000118110 -0.000111258 -0.000058484 15 1 0.000023067 -0.000017678 -0.000021371 16 1 0.000012566 -0.000007451 -0.000004243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443314 RMS 0.000140413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 31 Maximum DWI gradient std dev = 0.435438602 at pt 173 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 23.84898 # OF POINTS ALONG THE PATH = 89 # 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 -0.375063 1.394036 -0.225202 2 1 0 -1.097049 0.813474 -0.805607 3 6 0 0.959036 0.727960 -0.050382 4 1 0 1.480377 0.695387 -1.030181 5 1 0 1.618685 1.320978 0.615202 6 6 0 -0.678430 2.589535 0.276792 7 1 0 0.001786 3.189971 0.862613 8 1 0 -1.640237 3.060714 0.138205 9 6 0 0.146368 -1.628629 -0.445276 10 1 0 0.582091 -1.633667 -1.446287 11 6 0 0.808245 -0.690981 0.521960 12 1 0 1.809745 -1.093282 0.783939 13 1 0 0.249279 -0.642726 1.479544 14 6 0 -0.885883 -2.408149 -0.129529 15 1 0 -1.350102 -2.427953 0.845384 16 1 0 -1.348254 -3.089687 -0.827981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093246 0.000000 3 C 1.501346 2.192068 0.000000 4 H 2.139804 2.589885 1.110344 0.000000 5 H 2.164867 3.106682 1.108967 1.765723 0.000000 6 C 1.331634 2.121609 2.500760 3.155381 2.645845 7 H 2.133247 3.104535 2.794885 3.462926 2.483689 8 H 2.123805 2.497183 3.497646 4.086335 3.724887 9 C 3.075195 2.764018 2.523863 2.742762 3.463020 10 H 3.402084 3.036195 2.769101 2.530722 3.748892 11 C 2.511128 2.766942 1.537435 2.186988 2.171056 12 H 3.460998 3.822543 2.176401 2.568823 2.427679 13 H 2.728436 3.025729 2.173295 3.099172 2.545288 14 C 3.837538 3.298564 3.639391 4.005283 4.553445 15 H 4.087108 3.646457 4.011770 4.613524 4.787604 16 H 4.627549 3.911300 4.527988 4.729569 5.508127 6 7 8 9 10 6 C 0.000000 7 H 1.080002 0.000000 8 H 1.079949 1.799365 0.000000 9 C 4.358278 4.995036 5.051965 0.000000 10 H 4.732162 5.379150 5.430154 1.091743 0.000000 11 C 3.609999 3.978468 4.496393 1.500937 2.194037 12 H 4.473406 4.649857 5.438294 2.136443 2.602510 13 H 3.571382 3.889913 4.368631 2.165070 3.106963 14 C 5.018464 5.754237 5.527132 1.331499 2.118637 15 H 5.094077 5.778319 5.541637 2.131700 3.100970 16 H 5.824324 6.641899 6.232672 2.124865 2.495702 11 12 13 14 15 11 C 0.000000 12 H 1.110622 0.000000 13 H 1.109838 1.766896 0.000000 14 C 2.498634 3.135236 2.644697 0.000000 15 H 2.789290 3.430708 2.479357 1.079975 0.000000 16 H 3.496659 4.069015 3.723494 1.079870 1.799457 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): 7.4920185 1.8327905 1.6124005 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.8746762785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000161 0.000049 -0.000244 Rot= 1.000000 0.000098 -0.000448 -0.000012 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.300739307724E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.69D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=1.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.16D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.44D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=7.76D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000272000 0.000448799 0.000321393 2 1 0.000160996 0.000204758 0.000233055 3 6 -0.000121914 -0.000004762 0.000039287 4 1 -0.000018341 0.000003413 0.000019087 5 1 -0.000012233 -0.000003589 -0.000002395 6 6 0.000313201 -0.000246939 -0.000264066 7 1 -0.000151745 -0.000206923 -0.000240719 8 1 0.000044184 0.000008112 0.000005644 9 6 -0.000042336 -0.000048510 -0.000031411 10 1 -0.000018213 0.000004143 0.000017571 11 6 -0.000034888 -0.000032752 -0.000006705 12 1 -0.000004582 0.000000654 -0.000002440 13 1 0.000001775 -0.000008035 -0.000007308 14 6 0.000118241 -0.000096110 -0.000052027 15 1 0.000026384 -0.000015942 -0.000025746 16 1 0.000011474 -0.000006315 -0.000003220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448799 RMS 0.000137599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 33 Maximum DWI gradient std dev = 0.469934698 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 24.11699 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001379 Calculation of FORWARD path complete. Beginning 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 0.007123 1.317666 -0.393459 2 1 0 -0.002887 1.663742 -1.424331 3 6 0 1.221575 0.913056 0.178469 4 1 0 2.140998 1.169476 -0.350801 5 1 0 1.343184 1.031309 1.259775 6 6 0 -1.226227 0.876392 0.182247 7 1 0 -1.346148 1.065948 1.257221 8 1 0 -2.135176 1.171338 -0.351436 9 6 0 0.005449 -1.317685 -0.393440 10 1 0 -0.004666 -1.663691 -1.424318 11 6 0 1.220336 -0.914512 0.178712 12 1 0 2.139540 -1.172308 -0.350296 13 1 0 1.341473 -1.032595 1.260059 14 6 0 -1.227552 -0.874910 0.181926 15 1 0 -1.348000 -1.065100 1.256815 16 1 0 -2.136697 -1.168199 -0.352261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087459 0.000000 3 C 1.402035 2.152162 0.000000 4 H 2.139439 2.448063 1.091429 0.000000 5 H 2.144817 3.068600 1.094530 1.802651 0.000000 6 C 1.430844 2.167389 2.448080 3.421731 2.790509 7 H 2.149291 3.058174 2.789316 3.841437 2.689557 8 H 2.147702 2.437257 3.408121 4.276175 3.835962 9 C 2.635351 3.154633 2.604274 3.278468 3.168664 10 H 3.154568 3.327434 3.272953 3.712566 4.035354 11 C 2.604205 3.273135 1.827568 2.339018 2.229352 12 H 3.278572 3.713048 2.339016 2.341784 2.842963 13 H 3.168333 4.035280 2.229298 2.843101 2.063905 14 C 2.581256 3.244167 3.032335 3.976235 3.376998 15 H 3.199584 4.055176 3.417404 4.444195 3.411366 16 H 3.282863 3.704371 3.986387 4.874772 4.421094 6 7 8 9 10 6 C 0.000000 7 H 1.098126 0.000000 8 H 1.094532 1.794840 0.000000 9 C 2.581166 3.198937 3.283181 0.000000 10 H 3.244270 4.054770 3.705070 1.087443 0.000000 11 C 3.032000 3.416467 3.986388 1.402090 2.152117 12 H 3.976074 4.443413 4.875026 2.139472 2.447979 13 H 3.376240 3.409868 4.420558 2.144830 3.068592 14 C 1.751302 2.221993 2.301171 1.430870 2.167406 15 H 2.222367 2.131049 2.864922 2.149178 3.057995 16 H 2.301088 2.864753 2.339538 2.147750 2.437288 11 12 13 14 15 11 C 0.000000 12 H 1.091441 0.000000 13 H 1.094500 1.802685 0.000000 14 C 2.448211 3.421844 2.790543 0.000000 15 H 2.789505 3.841514 2.689672 1.098211 0.000000 16 H 3.408220 4.276239 3.836096 1.094494 1.794937 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): 4.5165239 4.4381810 2.6148541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0881279667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.006835 -0.003355 0.003422 Rot= 0.999633 -0.021672 -0.015896 0.003250 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.102898133695 A.U. after 18 cycles NFock= 17 Conv=0.36D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.77D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=4.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.63D-04 Max=6.91D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.16D-04 Max=9.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.10D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.94D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.13D-07 Max=9.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=2.16D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.78D-09 Max=2.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003890506 -0.000326324 -0.000196141 2 1 -0.000223916 0.000047531 0.000021571 3 6 -0.001596137 0.014020074 -0.000760043 4 1 0.000074862 0.000035045 0.000080056 5 1 -0.000166744 -0.001102926 -0.000211252 6 6 -0.002072513 -0.011359614 0.001415003 7 1 -0.000091790 0.000796479 -0.000321538 8 1 0.000175644 -0.000078591 -0.000016682 9 6 0.003928897 0.000344201 -0.000187195 10 1 -0.000228955 -0.000052322 0.000013411 11 6 -0.001663623 -0.014036527 -0.000781545 12 1 0.000068315 -0.000030720 0.000085666 13 1 -0.000161434 0.001093673 -0.000199995 14 6 -0.001994616 0.011343946 0.001438734 15 1 -0.000105707 -0.000756436 -0.000360061 16 1 0.000167209 0.000062511 -0.000019988 ------------------------------------------------------------------- Cartesian Forces: Max 0.014036527 RMS 0.003833099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005326 at pt 1 Maximum DWI gradient std dev = 0.028510977 at pt 19 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 = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 0.26798 # OF POINTS ALONG THE PATH = 91 # 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 0.012968 1.317224 -0.393813 2 1 0 -0.006880 1.664149 -1.424427 3 6 0 1.219047 0.934831 0.177077 4 1 0 2.143223 1.170981 -0.349898 5 1 0 1.340762 1.012401 1.260166 6 6 0 -1.229203 0.860207 0.184152 7 1 0 -1.348310 1.080383 1.254962 8 1 0 -2.133072 1.170582 -0.352184 9 6 0 0.011321 -1.317239 -0.393803 10 1 0 -0.008698 -1.664133 -1.424428 11 6 0 1.217751 -0.936302 0.177319 12 1 0 2.141751 -1.173789 -0.349367 13 1 0 1.339074 -1.013781 1.260456 14 6 0 -1.230456 -0.858722 0.183831 15 1 0 -1.350313 -1.079183 1.254489 16 1 0 -2.134543 -1.167600 -0.353007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087619 0.000000 3 C 1.388080 2.144671 0.000000 4 H 2.135720 2.453725 1.089757 0.000000 5 H 2.142801 3.073752 1.092663 1.805934 0.000000 6 C 1.444264 2.174379 2.449398 3.428564 2.790285 7 H 2.151193 3.052760 2.788251 3.843772 2.689936 8 H 2.151448 2.431873 3.401823 4.276296 3.833043 9 C 2.634463 3.154550 2.618458 3.276915 3.151230 10 H 3.154541 3.328282 3.290409 3.717963 4.023919 11 C 2.618410 3.290540 1.871133 2.361164 2.232741 12 H 3.277017 3.718367 2.361102 2.344771 2.830478 13 H 3.150992 4.023866 2.232758 2.830739 2.026183 14 C 2.571871 3.232415 3.035942 3.973194 3.357196 15 H 3.212196 4.062914 3.437831 4.454446 3.408320 16 H 3.284482 3.700499 3.993466 4.875270 4.408229 6 7 8 9 10 6 C 0.000000 7 H 1.099681 0.000000 8 H 1.095887 1.790784 0.000000 9 C 2.571809 3.211792 3.284722 0.000000 10 H 3.232561 4.062765 3.701119 1.087624 0.000000 11 C 3.035635 3.437005 3.993413 1.388081 2.144647 12 H 3.973049 4.453727 4.875469 2.135717 2.453697 13 H 3.356533 3.406991 4.407704 2.142799 3.073769 14 C 1.718930 2.218410 2.284754 1.444266 2.174367 15 H 2.218450 2.159567 2.873248 2.151181 3.052654 16 H 2.284772 2.873527 2.338183 2.151461 2.431811 11 12 13 14 15 11 C 0.000000 12 H 1.089759 0.000000 13 H 1.092661 1.805941 0.000000 14 C 2.449445 3.428607 2.790278 0.000000 15 H 2.788488 3.843932 2.690189 1.099672 0.000000 16 H 3.401856 4.276300 3.833137 1.095890 1.790776 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): 4.5061897 4.4370641 2.6110356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0652998637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000174 0.000002 -0.000075 Rot= 1.000000 0.000001 0.000058 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.998854203670E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.77D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.27D-04 Max=6.52D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.03D-04 Max=7.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.84D-05 Max=1.61D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.88D-06 Max=2.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.46D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.65D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=2.42D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.006000703 -0.000647758 -0.000651907 2 1 -0.000424901 0.000059540 0.000004812 3 6 -0.002326794 0.026924215 -0.001093823 4 1 0.000189737 0.000245887 0.000136969 5 1 -0.000270395 -0.001920223 -0.000240082 6 6 -0.003213599 -0.018655897 0.002310874 7 1 -0.000214833 0.001301263 -0.000408623 8 1 0.000254344 -0.000125443 -0.000060955 9 6 0.006006346 0.000638994 -0.000657566 10 1 -0.000425462 -0.000061267 0.000005288 11 6 -0.002363493 -0.026926677 -0.001088862 12 1 0.000189447 -0.000244775 0.000137397 13 1 -0.000268423 0.001917335 -0.000239775 14 6 -0.003172044 0.018667621 0.002312086 15 1 -0.000218083 -0.001295394 -0.000405307 16 1 0.000257450 0.000122578 -0.000060525 ------------------------------------------------------------------- Cartesian Forces: Max 0.026926677 RMS 0.006887333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016112 at pt 27 Maximum DWI gradient std dev = 0.015365086 at pt 24 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 = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 0.53590 # OF POINTS ALONG THE PATH = 92 # 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 0.017814 1.316623 -0.394443 2 1 0 -0.011239 1.664740 -1.424623 3 6 0 1.217168 0.957969 0.176122 4 1 0 2.145440 1.174387 -0.348695 5 1 0 1.338416 0.993682 1.259701 6 6 0 -1.231782 0.845441 0.185978 7 1 0 -1.350562 1.092836 1.252325 8 1 0 -2.130983 1.169327 -0.352993 9 6 0 0.016170 -1.316645 -0.394436 10 1 0 -0.013062 -1.664737 -1.424623 11 6 0 1.215842 -0.959441 0.176369 12 1 0 2.143967 -1.177185 -0.348161 13 1 0 1.336747 -0.995084 1.259989 14 6 0 -1.233004 -0.843948 0.185660 15 1 0 -1.352585 -1.091599 1.251856 16 1 0 -2.132436 -1.166360 -0.353813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087796 0.000000 3 C 1.375728 2.137965 0.000000 4 H 2.132866 2.459539 1.088099 0.000000 5 H 2.141138 3.078553 1.090927 1.808558 0.000000 6 C 1.456157 2.180599 2.451554 3.435071 2.789404 7 H 2.152762 3.047444 2.787408 3.846031 2.690816 8 H 2.154239 2.426343 3.396285 4.276429 3.829930 9 C 2.633269 3.154472 2.634730 3.277366 3.134026 10 H 3.154478 3.329477 3.309749 3.725235 4.012391 11 C 2.634685 3.309869 1.917411 2.386016 2.236811 12 H 3.277460 3.725617 2.385941 2.351573 2.819006 13 H 3.133803 4.012340 2.236847 2.819300 1.988766 14 C 2.563032 3.221682 3.041437 3.971536 3.338060 15 H 3.223016 4.069417 3.458549 4.464598 3.404400 16 H 3.284880 3.696111 4.001681 4.876407 4.395000 6 7 8 9 10 6 C 0.000000 7 H 1.101095 0.000000 8 H 1.097249 1.786604 0.000000 9 C 2.562983 3.222635 3.285124 0.000000 10 H 3.221848 4.069296 3.696742 1.087799 0.000000 11 C 3.041144 3.457738 4.001639 1.375727 2.137948 12 H 3.971397 4.463887 4.876611 2.132864 2.459522 13 H 3.337420 3.403101 4.394489 2.141132 3.078564 14 C 1.689389 2.214210 2.269315 1.456156 2.180588 15 H 2.214230 2.184435 2.879797 2.152769 3.047351 16 H 2.269338 2.880099 2.335687 2.154239 2.426265 11 12 13 14 15 11 C 0.000000 12 H 1.088099 0.000000 13 H 1.090926 1.808566 0.000000 14 C 2.451585 3.435105 2.789381 0.000000 15 H 2.787643 3.846200 2.691076 1.101092 0.000000 16 H 3.396303 4.276420 3.830003 1.097251 1.786597 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): 4.4899069 4.4351104 2.6049842 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0261662572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000188 0.000000 -0.000118 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.954999482070E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.75D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.82D-03 Max=3.42D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.79D-04 Max=5.98D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.16D-05 Max=8.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.10D-06 Max=3.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.89D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.33D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.006218514 -0.001008811 -0.001320561 2 1 -0.000598320 0.000092115 -0.000016231 3 6 -0.001995701 0.036568652 -0.000786527 4 1 0.000268503 0.000628713 0.000204723 5 1 -0.000321637 -0.002371605 -0.000318543 6 6 -0.003582410 -0.021465272 0.002791549 7 1 -0.000279891 0.001456167 -0.000458300 8 1 0.000290684 -0.000212077 -0.000101281 9 6 0.006224076 0.000998320 -0.001323402 10 1 -0.000598704 -0.000093825 -0.000015832 11 6 -0.002043942 -0.036570316 -0.000779539 12 1 0.000267891 -0.000627619 0.000204963 13 1 -0.000318944 0.002369553 -0.000318880 14 6 -0.003541129 0.021477429 0.002797188 15 1 -0.000281470 -0.001452376 -0.000458404 16 1 0.000292480 0.000210951 -0.000100924 ------------------------------------------------------------------- Cartesian Forces: Max 0.036570316 RMS 0.008837036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015818 at pt 28 Maximum DWI gradient std dev = 0.009273662 at pt 24 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 = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 0.80383 # OF POINTS ALONG THE PATH = 93 # 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 0.021563 1.315911 -0.395408 2 1 0 -0.016080 1.665528 -1.424962 3 6 0 1.216033 0.982380 0.175659 4 1 0 2.147663 1.180615 -0.347075 5 1 0 1.336222 0.975854 1.258411 6 6 0 -1.233969 0.832250 0.187710 7 1 0 -1.352756 1.103485 1.249559 8 1 0 -2.129028 1.167525 -0.353888 9 6 0 0.019922 -1.315940 -0.395402 10 1 0 -0.017905 -1.665537 -1.424958 11 6 0 1.214674 -0.983853 0.175911 12 1 0 2.146183 -1.183405 -0.346539 13 1 0 1.334573 -0.977269 1.258695 14 6 0 -1.235167 -0.830749 0.187397 15 1 0 -1.354788 -1.102227 1.249087 16 1 0 -2.130469 -1.164562 -0.354705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087948 0.000000 3 C 1.365327 2.132318 0.000000 4 H 2.130949 2.465515 1.086500 0.000000 5 H 2.139880 3.082996 1.089422 1.810511 0.000000 6 C 1.466395 2.185937 2.454627 3.441335 2.787993 7 H 2.154018 3.042311 2.786862 3.848132 2.692019 8 H 2.156103 2.420693 3.391773 4.276716 3.826774 9 C 2.631852 3.154432 2.653124 3.280610 3.117701 10 H 3.154452 3.331066 3.331073 3.735251 4.001385 11 C 2.653081 3.331182 1.966234 2.414312 2.242105 12 H 3.280698 3.735612 2.414228 2.364020 2.809680 13 H 3.117488 4.001332 2.242152 2.809996 1.953124 14 C 2.554835 3.212052 3.048927 3.971748 3.320079 15 H 3.232042 4.074696 3.479505 4.475071 3.400005 16 H 3.284151 3.691274 4.011200 4.878763 4.381948 6 7 8 9 10 6 C 0.000000 7 H 1.102361 0.000000 8 H 1.098575 1.782621 0.000000 9 C 2.554796 3.231680 3.284403 0.000000 10 H 3.212235 4.074599 3.691920 1.087950 0.000000 11 C 3.048643 3.478707 4.011167 1.365326 2.132305 12 H 3.971613 4.474368 4.878970 2.130948 2.465505 13 H 3.319455 3.398729 4.381449 2.139870 3.083003 14 C 1.663000 2.209814 2.255011 1.466394 2.185929 15 H 2.209823 2.205713 2.884571 2.154030 3.042219 16 H 2.255036 2.884881 2.332088 2.156097 2.420609 11 12 13 14 15 11 C 0.000000 12 H 1.086500 0.000000 13 H 1.089422 1.810519 0.000000 14 C 2.454647 3.441363 2.787958 0.000000 15 H 2.787087 3.848299 2.692280 1.102359 0.000000 16 H 3.391783 4.276701 3.826834 1.098577 1.782615 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): 4.4671323 4.4320687 2.5965001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9644253678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000204 0.000000 -0.000150 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.903378145626E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.71D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.58D-03 Max=3.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.28D-04 Max=5.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.12D-05 Max=7.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.63D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.07D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.80D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.69D-08 Max=6.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.16D-08 Max=6.55D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=6.91D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.005122644 -0.001252721 -0.002026403 2 1 -0.000731742 0.000127766 -0.000042401 3 6 -0.001040020 0.042342397 -0.000081035 4 1 0.000306387 0.001162542 0.000282583 5 1 -0.000318707 -0.002420600 -0.000432327 6 6 -0.003316221 -0.020950846 0.002888947 7 1 -0.000299914 0.001369375 -0.000468920 8 1 0.000282735 -0.000300785 -0.000126966 9 6 0.005127593 0.001242568 -0.002027947 10 1 -0.000732073 -0.000129208 -0.000041957 11 6 -0.001095157 -0.042344203 -0.000072730 12 1 0.000305035 -0.001161362 0.000282809 13 1 -0.000315735 0.002418901 -0.000432645 14 6 -0.003278064 0.020962564 0.002894833 15 1 -0.000300874 -0.001367053 -0.000469266 16 1 0.000284114 0.000300664 -0.000126576 ------------------------------------------------------------------- Cartesian Forces: Max 0.042344203 RMS 0.009778893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013157 at pt 33 Maximum DWI gradient std dev = 0.007029658 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.07175 # OF POINTS ALONG THE PATH = 94 # 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 0.024243 1.315143 -0.396712 2 1 0 -0.021433 1.666513 -1.425466 3 6 0 1.215604 1.007824 0.175689 4 1 0 2.149835 1.190532 -0.344946 5 1 0 1.334314 0.959740 1.256289 6 6 0 -1.235760 0.820706 0.189330 7 1 0 -1.354823 1.112438 1.246835 8 1 0 -2.127296 1.165247 -0.354826 9 6 0 0.022604 -1.315178 -0.396706 10 1 0 -0.023260 -1.666531 -1.425459 11 6 0 1.214212 -1.009298 0.175946 12 1 0 2.148344 -1.193314 -0.344409 13 1 0 1.332686 -0.961167 1.256570 14 6 0 -1.236937 -0.819199 0.189019 15 1 0 -1.356860 -1.111166 1.246360 16 1 0 -2.128729 -1.162283 -0.355641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088063 0.000000 3 C 1.356992 2.127869 0.000000 4 H 2.129871 2.471535 1.085003 0.000000 5 H 2.138927 3.086970 1.088164 1.811710 0.000000 6 C 1.474964 2.190330 2.458533 3.447387 2.786219 7 H 2.155030 3.037452 2.786645 3.849999 2.693485 8 H 2.157160 2.414994 3.388393 4.277217 3.823698 9 C 2.630322 3.154483 2.673429 3.287305 3.102938 10 H 3.154514 3.333045 3.354196 3.748688 3.991501 11 C 2.673386 3.354297 2.017123 2.446625 2.249151 12 H 3.287385 3.749030 2.446531 2.383846 2.803662 13 H 3.102733 3.991448 2.249208 2.803996 1.920908 14 C 2.547365 3.203556 3.058291 3.974212 3.303789 15 H 3.239461 4.078912 3.500575 4.486311 3.395758 16 H 3.282471 3.686097 4.021969 4.882824 4.369664 6 7 8 9 10 6 C 0.000000 7 H 1.103449 0.000000 8 H 1.099841 1.778994 0.000000 9 C 2.547335 3.239113 3.282732 0.000000 10 H 3.203755 4.078833 3.686759 1.088064 0.000000 11 C 3.058016 3.499787 4.021945 1.356990 2.127860 12 H 3.974080 4.485613 4.883033 2.129872 2.471531 13 H 3.303178 3.394500 4.369177 2.138915 3.086973 14 C 1.639905 2.205468 2.241993 1.474963 2.190325 15 H 2.205472 2.223605 2.887806 2.155043 3.037356 16 H 2.242015 2.888116 2.327531 2.157150 2.414907 11 12 13 14 15 11 C 0.000000 12 H 1.085003 0.000000 13 H 1.088164 1.811718 0.000000 14 C 2.458545 3.447410 2.786177 0.000000 15 H 2.786858 3.850162 2.693745 1.103447 0.000000 16 H 3.388398 4.277200 3.823750 1.099843 1.778988 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): 4.4378638 4.4280144 2.5856136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8770603469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000220 0.000000 -0.000169 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.848862644452E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.82D-04 Max=4.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.01D-05 Max=6.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.56D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.81D-06 Max=2.37D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.14D-07 Max=2.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=6.25D-08 Max=3.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=4.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.003543534 -0.001320481 -0.002599185 2 1 -0.000817410 0.000154722 -0.000070251 3 6 -0.000012234 0.044641669 0.000695472 4 1 0.000308696 0.001779745 0.000360098 5 1 -0.000268571 -0.002146529 -0.000538319 6 6 -0.002704226 -0.018396916 0.002714863 7 1 -0.000282404 0.001163202 -0.000436228 8 1 0.000242556 -0.000363515 -0.000133357 9 6 0.003547942 0.001311776 -0.002599833 10 1 -0.000817722 -0.000155838 -0.000069819 11 6 -0.000070091 -0.044644000 0.000704343 12 1 0.000306477 -0.001778531 0.000360350 13 1 -0.000265772 0.002145040 -0.000538515 14 6 -0.002671477 0.018407394 0.002720028 15 1 -0.000282985 -0.001161641 -0.000436661 16 1 0.000243687 0.000363904 -0.000132985 ------------------------------------------------------------------- Cartesian Forces: Max 0.044644000 RMS 0.009955462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010146 at pt 45 Maximum DWI gradient std dev = 0.005749542 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.33967 # OF POINTS ALONG THE PATH = 95 # 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 0.025986 1.314385 -0.398313 2 1 0 -0.027261 1.667652 -1.426151 3 6 0 1.215742 1.034039 0.176161 4 1 0 2.151874 1.204911 -0.342243 5 1 0 1.332849 0.946110 1.253393 6 6 0 -1.237159 0.810879 0.190817 7 1 0 -1.356671 1.119841 1.244305 8 1 0 -2.125856 1.162627 -0.355735 9 6 0 0.024350 -1.314424 -0.398308 10 1 0 -0.029090 -1.667676 -1.426142 11 6 0 1.214317 -1.035514 0.176423 12 1 0 2.150365 -1.207684 -0.341704 13 1 0 1.331238 -0.947546 1.253673 14 6 0 -1.238319 -0.809366 0.190509 15 1 0 -1.358712 -1.118560 1.243827 16 1 0 -2.127282 -1.159660 -0.356547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088156 0.000000 3 C 1.350605 2.124601 0.000000 4 H 2.129443 2.477421 1.083644 0.000000 5 H 2.138142 3.090385 1.087140 1.812136 0.000000 6 C 1.481934 2.193741 2.463075 3.453254 2.784295 7 H 2.155871 3.032946 2.786683 3.851527 2.695140 8 H 2.157607 2.409345 3.386108 4.277960 3.820839 9 C 2.628810 3.154664 2.695312 3.297962 3.090356 10 H 3.154704 3.335329 3.378793 3.766059 3.983298 11 C 2.695270 3.378885 2.069553 2.483452 2.258483 12 H 3.298033 3.766382 2.483350 2.412596 2.802052 13 H 3.090158 3.983245 2.258550 2.802403 1.893657 14 C 2.540768 3.196228 3.069326 3.979265 3.289730 15 H 3.245494 4.082220 3.521563 4.498705 3.392263 16 H 3.280122 3.680738 4.033844 4.889026 4.358747 6 7 8 9 10 6 C 0.000000 7 H 1.104345 0.000000 8 H 1.101012 1.775839 0.000000 9 C 2.540746 3.245157 3.280394 0.000000 10 H 3.196439 4.082157 3.681415 1.088157 0.000000 11 C 3.069057 3.520781 4.033828 1.350603 2.124595 12 H 3.979132 4.498010 4.889236 2.129444 2.477422 13 H 3.289132 3.391022 4.358271 2.138129 3.090386 14 C 1.620246 2.201439 2.230440 1.481932 2.193739 15 H 2.201441 2.238402 2.889797 2.155883 3.032846 16 H 2.230459 2.890102 2.322287 2.157595 2.409258 11 12 13 14 15 11 C 0.000000 12 H 1.083644 0.000000 13 H 1.087141 1.812144 0.000000 14 C 2.463080 3.453271 2.784248 0.000000 15 H 2.786884 3.851684 2.695399 1.104343 0.000000 16 H 3.386111 4.277941 3.820885 1.101013 1.775834 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): 4.4232895 4.4022604 2.5724601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7629409588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000230 0.000000 -0.000176 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.794863772309E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.14D-03 Max=2.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.42D-04 Max=4.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.98D-05 Max=4.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.45D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.57D-06 Max=1.94D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.44D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.13D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.53D-09 Max=2.73D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.002081204 -0.001200632 -0.002935710 2 1 -0.000850380 0.000165449 -0.000095479 3 6 0.000711651 0.044245902 0.001315529 4 1 0.000280379 0.002395945 0.000426501 5 1 -0.000184282 -0.001672507 -0.000609837 6 6 -0.001975258 -0.014886380 0.002383958 7 1 -0.000235771 0.000923604 -0.000371453 8 1 0.000186219 -0.000385686 -0.000120205 9 6 0.002084961 0.001193577 -0.002935651 10 1 -0.000850664 -0.000166240 -0.000095087 11 6 0.000654534 -0.044248590 0.001324335 12 1 0.000277308 -0.002394746 0.000426788 13 1 -0.000181958 0.001671165 -0.000609884 14 6 -0.001948986 0.014895319 0.002387960 15 1 -0.000236113 -0.000922494 -0.000371877 16 1 0.000187158 0.000386315 -0.000119887 ------------------------------------------------------------------- Cartesian Forces: Max 0.044248590 RMS 0.009610977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007213 at pt 45 Maximum DWI gradient std dev = 0.004820812 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.60758 # OF POINTS ALONG THE PATH = 96 # 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 0.026987 1.313720 -0.400141 2 1 0 -0.033446 1.668869 -1.427031 3 6 0 1.216243 1.060745 0.176991 4 1 0 2.153662 1.224330 -0.338941 5 1 0 1.331985 0.935586 1.249848 6 6 0 -1.238177 0.802798 0.192157 7 1 0 -1.358184 1.125869 1.242088 8 1 0 -2.124738 1.159852 -0.356522 9 6 0 0.025353 -1.313763 -0.400135 10 1 0 -0.035276 -1.668898 -1.427018 11 6 0 1.214784 -1.062222 0.177259 12 1 0 2.152127 -1.227094 -0.338400 13 1 0 1.330390 -0.937031 1.250127 14 6 0 -1.239322 -0.801280 0.191851 15 1 0 -1.360227 -1.124581 1.241608 16 1 0 -2.126157 -1.156879 -0.357332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088249 0.000000 3 C 1.345886 2.122363 0.000000 4 H 2.129433 2.482941 1.082451 0.000000 5 H 2.137398 3.093184 1.086316 1.811843 0.000000 6 C 1.487446 2.196185 2.467984 3.458949 2.782459 7 H 2.156595 3.028858 2.786817 3.852585 2.696901 8 H 2.157659 2.403870 3.384762 4.278921 3.818331 9 C 2.627483 3.155006 2.718379 3.312908 3.080471 10 H 3.155054 3.337767 3.404424 3.787629 3.977229 11 C 2.718336 3.404509 2.122967 2.525128 2.270555 12 H 3.312970 3.787934 2.525018 2.451424 2.805771 13 H 3.080280 3.977177 2.270630 2.806135 1.872618 14 C 2.535196 3.190071 3.081747 3.987127 3.278366 15 H 3.250386 4.084770 3.542211 4.512530 3.390038 16 H 3.277456 3.675398 4.046603 4.897688 4.349734 6 7 8 9 10 6 C 0.000000 7 H 1.105049 0.000000 8 H 1.102055 1.773221 0.000000 9 C 2.535182 3.250058 3.277737 0.000000 10 H 3.190295 4.084720 3.676090 1.088249 0.000000 11 C 3.081483 3.541436 4.046596 1.345884 2.122360 12 H 3.986993 4.511836 4.897899 2.129435 2.482945 13 H 3.277780 3.388812 4.349269 2.137385 3.093183 14 C 1.604078 2.197960 2.220521 1.487444 2.196185 15 H 2.197961 2.250451 2.890870 2.156604 3.028752 16 H 2.220536 2.891171 2.316732 2.157647 2.403783 11 12 13 14 15 11 C 0.000000 12 H 1.082451 0.000000 13 H 1.086316 1.811852 0.000000 14 C 2.467983 3.458962 2.782408 0.000000 15 H 2.787007 3.852735 2.697159 1.105048 0.000000 16 H 3.384765 4.278902 3.818373 1.102057 1.773217 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): 4.4183825 4.3607168 2.5572742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6228732688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000230 0.000000 -0.000168 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.743507304203E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0035 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=9.77D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.98D-03 Max=2.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.11D-04 Max=3.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.27D-05 Max=3.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.32D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.37D-06 Max=1.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.82D-07 Max=1.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=4.40D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.001003890 -0.000904591 -0.003017967 2 1 -0.000831524 0.000158548 -0.000115846 3 6 0.001005667 0.041980630 0.001686567 4 1 0.000225656 0.002933362 0.000473886 5 1 -0.000081984 -0.001120166 -0.000635551 6 6 -0.001265457 -0.011237464 0.001984995 7 1 -0.000169090 0.000699226 -0.000291443 8 1 0.000129330 -0.000366874 -0.000090799 9 6 0.001006849 0.000898979 -0.003017294 10 1 -0.000831762 -0.000159059 -0.000115500 11 6 0.000951725 -0.041983292 0.001694834 12 1 0.000221865 -0.002932210 0.000474197 13 1 -0.000080278 0.001118935 -0.000635456 14 6 -0.001245669 0.011244806 0.001987750 15 1 -0.000169304 -0.000698416 -0.000291813 16 1 0.000130086 0.000367584 -0.000090560 ------------------------------------------------------------------- Cartesian Forces: Max 0.041983292 RMS 0.008946949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004808 at pt 34 Maximum DWI gradient std dev = 0.004126684 at pt 47 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 = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 1.87550 # OF POINTS ALONG THE PATH = 97 # 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 0.027451 1.313252 -0.402110 2 1 0 -0.039802 1.670077 -1.428112 3 6 0 1.216886 1.087660 0.178081 4 1 0 2.155048 1.249080 -0.335064 5 1 0 1.331860 0.928568 1.245829 6 6 0 -1.238825 0.796398 0.193337 7 1 0 -1.359233 1.130708 1.240259 8 1 0 -2.123925 1.157129 -0.357087 9 6 0 0.025819 -1.313298 -0.402104 10 1 0 -0.041635 -1.670110 -1.428097 11 6 0 1.215392 -1.089139 0.178353 12 1 0 2.153481 -1.251835 -0.334520 13 1 0 1.330275 -0.930023 1.246109 14 6 0 -1.239959 -0.794875 0.193033 15 1 0 -1.361278 -1.129415 1.239775 16 1 0 -2.125339 -1.154150 -0.357895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088360 0.000000 3 C 1.342487 2.120927 0.000000 4 H 2.129620 2.487843 1.081444 0.000000 5 H 2.136625 3.095360 1.085641 1.810964 0.000000 6 C 1.491693 2.197742 2.472971 3.464463 2.780940 7 H 2.157218 3.025231 2.786838 3.853028 2.698680 8 H 2.157503 2.398704 3.384117 4.280017 3.816284 9 C 2.626550 3.155555 2.742236 3.332250 3.073661 10 H 3.155609 3.340187 3.430594 3.813372 3.973600 11 C 2.742193 3.430673 2.176800 2.571734 2.285653 12 H 3.332303 3.813661 2.571616 2.500915 2.815444 13 H 3.073477 3.973549 2.285736 2.815821 1.858592 14 C 2.530755 3.185040 3.095198 3.997838 3.269998 15 H 3.254378 4.086695 3.562240 4.527903 3.389443 16 H 3.274833 3.670298 4.059982 4.908946 4.343026 6 7 8 9 10 6 C 0.000000 7 H 1.105580 0.000000 8 H 1.102949 1.771147 0.000000 9 C 2.530749 3.254058 3.275123 0.000000 10 H 3.185274 4.086657 3.671004 1.088359 0.000000 11 C 3.094940 3.561469 4.059982 1.342484 2.120926 12 H 3.997703 4.527207 4.909157 2.129623 2.487850 13 H 3.269424 3.388230 4.342573 2.136612 3.095358 14 C 1.591274 2.195172 2.212317 1.491691 2.197744 15 H 2.195172 2.260124 2.891346 2.157225 3.025120 16 H 2.212330 2.891642 2.311280 2.157490 2.398618 11 12 13 14 15 11 C 0.000000 12 H 1.081444 0.000000 13 H 1.085642 1.810972 0.000000 14 C 2.472965 3.464471 2.780888 0.000000 15 H 2.787018 3.853171 2.698936 1.105579 0.000000 16 H 3.384121 4.279999 3.816324 1.102950 1.771144 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): 4.4138747 4.3138443 2.5403780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4594697673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000218 0.000000 -0.000147 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.695947499198E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0033 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.65D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.86D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.91D-05 Max=3.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=9.72D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.19D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.45D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.88D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=2.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000335122 -0.000464929 -0.002891994 2 1 -0.000769160 0.000138691 -0.000130742 3 6 0.000930068 0.038580762 0.001819446 4 1 0.000148768 0.003334819 0.000498743 5 1 0.000021565 -0.000586119 -0.000617167 6 6 -0.000639105 -0.007994969 0.001578884 7 1 -0.000091880 0.000510779 -0.000211652 8 1 0.000082740 -0.000317193 -0.000051013 9 6 0.000337153 0.000460460 -0.002890780 10 1 -0.000769342 -0.000138987 -0.000130440 11 6 0.000880772 -0.038583045 0.001826890 12 1 0.000144461 -0.003333725 0.000499057 13 1 0.000022638 0.000584978 -0.000616958 14 6 -0.000625067 0.008000780 0.001580541 15 1 -0.000092049 -0.000510193 -0.000211951 16 1 0.000083316 0.000317891 -0.000050867 ------------------------------------------------------------------- Cartesian Forces: Max 0.038583045 RMS 0.008117420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002970 at pt 34 Maximum DWI gradient std dev = 0.003594966 at pt 47 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 = 0.26793 NET REACTION COORDINATE UP TO THIS POINT = 2.14343 # OF POINTS ALONG THE PATH = 98 # 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 0.027560 1.313098 -0.404141 2 1 0 -0.046116 1.671210 -1.429398 3 6 0 1.217473 1.114522 0.179336 4 1 0 2.155855 1.279106 -0.330682 5 1 0 1.332553 0.925194 1.241540 6 6 0 -1.239111 0.791504 0.194349 7 1 0 -1.359696 1.134535 1.238839 8 1 0 -2.123360 1.154644 -0.357336 9 6 0 0.025930 -1.313147 -0.404134 10 1 0 -0.047949 -1.671244 -1.429381 11 6 0 1.215944 -1.116002 0.179614 12 1 0 2.154249 -1.281851 -0.330136 13 1 0 1.330976 -0.926659 1.241821 14 6 0 -1.240237 -0.789978 0.194046 15 1 0 -1.361743 -1.133237 1.238354 16 1 0 -2.124770 -1.151659 -0.358144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088497 0.000000 3 C 1.340063 2.120043 0.000000 4 H 2.129833 2.491906 1.080633 0.000000 5 H 2.135823 3.096963 1.085065 1.809685 0.000000 6 C 1.494894 2.198562 2.477775 3.469756 2.779917 7 H 2.157718 3.022086 2.786530 3.852713 2.700377 8 H 2.157257 2.393972 3.383902 4.281108 3.814760 9 C 2.626245 3.156381 2.766548 3.355853 3.070127 10 H 3.156440 3.342454 3.456842 3.842975 3.972543 11 C 2.766505 3.456915 2.230524 2.623047 2.303859 12 H 3.355897 3.843248 2.622921 2.560958 2.831325 13 H 3.069950 3.972495 2.303948 2.831711 1.851854 14 C 2.527462 3.181029 3.109288 4.011220 3.264707 15 H 3.257684 4.088117 3.581381 4.544751 3.390631 16 H 3.272563 3.665649 4.073702 4.922715 4.338824 6 7 8 9 10 6 C 0.000000 7 H 1.105970 0.000000 8 H 1.103686 1.769566 0.000000 9 C 2.527463 3.257371 3.272862 0.000000 10 H 3.181273 4.088089 3.666368 1.088496 0.000000 11 C 3.109035 3.580614 4.073709 1.340060 2.120044 12 H 4.011083 4.544053 4.922925 2.129836 2.491916 13 H 3.264143 3.389431 4.338383 2.135810 3.096960 14 C 1.581483 2.193083 2.205784 1.494892 2.198566 15 H 2.193083 2.267773 2.891485 2.157722 3.021971 16 H 2.205794 2.891778 2.306304 2.157244 2.393888 11 12 13 14 15 11 C 0.000000 12 H 1.080633 0.000000 13 H 1.085066 1.809693 0.000000 14 C 2.477766 3.469761 2.779865 0.000000 15 H 2.786700 3.852849 2.700633 1.105970 0.000000 16 H 3.383907 4.281091 3.814799 1.103687 1.769563 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): 4.4103184 4.2624670 2.5221503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2767627993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000193 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.652673240876E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.63D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.61D-05 Max=3.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.09D-05 Max=8.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.03D-06 Max=1.23D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.32D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=3.47D-08 Max=1.52D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=2.45D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000019760 0.000064090 -0.002631194 2 1 -0.000677882 0.000114539 -0.000139903 3 6 0.000627986 0.034642546 0.001776837 4 1 0.000055195 0.003570286 0.000502182 5 1 0.000111703 -0.000132116 -0.000565517 6 6 -0.000115834 -0.005434122 0.001202893 7 1 -0.000013644 0.000361628 -0.000142453 8 1 0.000050992 -0.000252039 -0.000007679 9 6 -0.000018722 -0.000067662 -0.002629524 10 1 -0.000678011 -0.000114685 -0.000139638 11 6 0.000584004 -0.034644235 0.001783339 12 1 0.000050606 -0.003569252 0.000502478 13 1 0.000112215 0.000131056 -0.000565230 14 6 -0.000106423 0.005438522 0.001203719 15 1 -0.000013825 -0.000361231 -0.000142681 16 1 0.000051399 0.000252673 -0.000007628 ------------------------------------------------------------------- Cartesian Forces: Max 0.034644235 RMS 0.007233303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001630 at pt 34 Maximum DWI gradient std dev = 0.003177886 at pt 71 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 = 0.26795 NET REACTION COORDINATE UP TO THIS POINT = 2.41138 # OF POINTS ALONG THE PATH = 99 # 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 0.027453 1.313373 -0.406166 2 1 0 -0.052189 1.672254 -1.430880 3 6 0 1.217853 1.141120 0.180681 4 1 0 2.155895 1.314002 -0.325897 5 1 0 1.334067 0.925347 1.237174 6 6 0 -1.239041 0.787854 0.195190 7 1 0 -1.359477 1.137499 1.237811 8 1 0 -2.122961 1.152522 -0.357201 9 6 0 0.025822 -1.313425 -0.406157 10 1 0 -0.054024 -1.672289 -1.430861 11 6 0 1.216291 -1.142601 0.180964 12 1 0 2.154245 -1.316738 -0.325348 13 1 0 1.332493 -0.926822 1.237458 14 6 0 -1.240161 -0.786325 0.194887 15 1 0 -1.361525 -1.136198 1.237324 16 1 0 -2.124368 -1.149532 -0.358009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088659 0.000000 3 C 1.338325 2.119491 0.000000 4 H 2.129956 2.494989 1.080015 0.000000 5 H 2.135034 3.098079 1.084547 1.808216 0.000000 6 C 1.497266 2.198838 2.482204 3.474760 2.779482 7 H 2.158047 3.019418 2.785708 3.851516 2.701886 8 H 2.156977 2.389771 3.383857 4.282017 3.813749 9 C 2.626798 3.157597 2.791076 3.383345 3.069877 10 H 3.157660 3.344544 3.482816 3.875903 3.974031 11 C 2.791033 3.482886 2.283721 2.678556 2.325051 12 H 3.383380 3.876161 2.678425 2.630741 2.853263 13 H 3.069707 3.973987 2.325146 2.853658 1.852170 14 C 2.525241 3.177894 3.123632 4.026883 3.262335 15 H 3.260478 4.089142 3.599426 4.562827 3.393551 16 H 3.270864 3.661619 4.087507 4.938693 4.337108 6 7 8 9 10 6 C 0.000000 7 H 1.106262 0.000000 8 H 1.104279 1.768389 0.000000 9 C 2.525247 3.260171 3.271171 0.000000 10 H 3.178146 4.089123 3.662350 1.088658 0.000000 11 C 3.123383 3.598661 4.087520 1.338323 2.119492 12 H 4.026743 4.562125 4.938902 2.129959 2.495000 13 H 3.261782 3.392362 4.336677 2.135022 3.098076 14 C 1.574180 2.191581 2.200742 1.497265 2.198843 15 H 2.191580 2.273698 2.891459 2.158049 3.019298 16 H 2.200749 2.891749 2.302055 2.156965 2.389688 11 12 13 14 15 11 C 0.000000 12 H 1.080015 0.000000 13 H 1.084547 1.808224 0.000000 14 C 2.482193 3.474762 2.779431 0.000000 15 H 2.785871 3.851646 2.702142 1.106262 0.000000 16 H 3.383865 4.282003 3.813790 1.104280 1.768387 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): 4.4081790 4.2075125 2.5029780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0795700104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000161 0.000000 -0.000080 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.613760095279E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0029 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.67D-03 Max=1.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=2.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.36D-05 Max=3.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.87D-06 Max=7.63D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.88D-06 Max=1.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.20D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.18D-08 Max=1.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.39D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000177751 0.000616876 -0.002306489 2 1 -0.000574734 0.000095268 -0.000142710 3 6 0.000242026 0.030607225 0.001630422 4 1 -0.000047278 0.003636983 0.000488620 5 1 0.000178459 0.000214752 -0.000495123 6 6 0.000307359 -0.003599231 0.000876581 7 1 0.000057213 0.000246880 -0.000088409 8 1 0.000033297 -0.000186418 0.000032857 9 6 -0.000177686 -0.000619715 -0.002304461 10 1 -0.000574822 -0.000095316 -0.000142475 11 6 0.000203430 -0.030608255 0.001635991 12 1 -0.000051923 -0.003636005 0.000488883 13 1 0.000178527 -0.000215730 -0.000494793 14 6 0.000313330 0.003602367 0.000876861 15 1 0.000056991 -0.000246646 -0.000088575 16 1 0.000033561 0.000186964 0.000032819 ------------------------------------------------------------------- Cartesian Forces: Max 0.030608255 RMS 0.006368439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000699 at pt 34 Maximum DWI gradient std dev = 0.002866514 at pt 71 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 = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 2.67936 # OF POINTS ALONG THE PATH = 100 # 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 0.027217 1.314175 -0.408140 2 1 0 -0.057890 1.673274 -1.432530 3 6 0 1.217936 1.167323 0.182062 4 1 0 2.155000 1.353078 -0.320818 5 1 0 1.336317 0.928721 1.232890 6 6 0 -1.238614 0.785146 0.195862 7 1 0 -1.358526 1.139717 1.237128 8 1 0 -2.122640 1.150808 -0.356646 9 6 0 0.025587 -1.314229 -0.408130 10 1 0 -0.059726 -1.673309 -1.432507 11 6 0 1.216342 -1.168804 0.182350 12 1 0 2.153300 -1.355803 -0.320266 13 1 0 1.334741 -0.930206 1.233176 14 6 0 -1.239729 -0.783615 0.195559 15 1 0 -1.360577 -1.138415 1.236639 16 1 0 -2.124045 -1.147812 -0.357454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088838 0.000000 3 C 1.337055 2.119110 0.000000 4 H 2.129929 2.497061 1.079575 0.000000 5 H 2.134314 3.098811 1.084059 1.806746 0.000000 6 C 1.499006 2.198759 2.486140 3.479386 2.779624 7 H 2.158154 3.017185 2.784257 3.849362 2.703094 8 H 2.156671 2.386146 3.383775 4.282570 3.813179 9 C 2.628404 3.159357 2.815692 3.414169 3.072748 10 H 3.159422 3.346583 3.508339 3.911506 3.977918 11 C 2.815649 3.508406 2.336128 2.737544 2.348966 12 H 3.414195 3.911751 2.737408 2.708881 2.880764 13 H 3.072586 3.977879 2.349066 2.881164 1.858927 14 C 2.523951 3.175487 3.137907 4.044291 3.262539 15 H 3.262892 4.089871 3.616254 4.581756 3.397985 16 H 3.269844 3.658320 4.101191 4.956412 4.337659 6 7 8 9 10 6 C 0.000000 7 H 1.106496 0.000000 8 H 1.104751 1.767515 0.000000 9 C 2.523963 3.262589 3.270158 0.000000 10 H 3.175747 4.089859 3.659061 1.088837 0.000000 11 C 3.137661 3.615491 4.101209 1.337053 2.119112 12 H 4.044148 4.581050 4.956620 2.129932 2.497073 13 H 3.261996 3.396805 4.337239 2.134302 3.098808 14 C 1.568762 2.190475 2.196919 1.499005 2.198764 15 H 2.190474 2.278133 2.891338 2.158153 3.017063 16 H 2.196924 2.891626 2.298620 2.156659 2.386063 11 12 13 14 15 11 C 0.000000 12 H 1.079575 0.000000 13 H 1.084059 1.806753 0.000000 14 C 2.486128 3.479385 2.779575 0.000000 15 H 2.784414 3.849486 2.703351 1.106496 0.000000 16 H 3.383786 4.282560 3.813222 1.104752 1.767513 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): 4.4078028 4.1498780 2.4832043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8727263387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000128 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.579052838397E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.62D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.15D-05 Max=2.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.03D-06 Max=6.59D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.74D-06 Max=1.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.10D-07 Max=1.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.96D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.04D-09 Max=2.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000230487 0.001133640 -0.001971050 2 1 -0.000474675 0.000087263 -0.000138722 3 6 -0.000127733 0.026762835 0.001437553 4 1 -0.000148823 0.003553551 0.000463640 5 1 0.000217848 0.000454664 -0.000419149 6 6 0.000641091 -0.002382705 0.000607498 7 1 0.000114573 0.000159750 -0.000049432 8 1 0.000026070 -0.000130814 0.000065907 9 6 -0.000231300 -0.001135856 -0.001968775 10 1 -0.000474745 -0.000087246 -0.000138507 11 6 -0.000161261 -0.026763247 0.001442279 12 1 -0.000153329 -0.003552627 0.000463858 13 1 0.000217593 -0.000455551 -0.000418800 14 6 0.000644658 0.002384731 0.000607462 15 1 0.000114299 -0.000159656 -0.000049549 16 1 0.000026222 0.000131270 0.000065785 ------------------------------------------------------------------- Cartesian Forces: Max 0.026763247 RMS 0.005566450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.002708943 at pt 71 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 = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 2.94737 # OF POINTS ALONG THE PATH = 101 # 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 0.026907 1.315574 -0.410037 2 1 0 -0.063172 1.674404 -1.434295 3 6 0 1.217679 1.193082 0.183445 4 1 0 2.153049 1.395450 -0.315547 5 1 0 1.339149 0.934921 1.228796 6 6 0 -1.237827 0.783101 0.196374 7 1 0 -1.356848 1.141279 1.236730 8 1 0 -2.122323 1.149467 -0.355676 9 6 0 0.025275 -1.315630 -0.410024 10 1 0 -0.065008 -1.674439 -1.434270 11 6 0 1.216053 -1.194564 0.183737 12 1 0 2.151294 -1.398165 -0.314992 13 1 0 1.337570 -0.936416 1.229087 14 6 0 -1.238939 -0.781568 0.196071 15 1 0 -1.358903 -1.139977 1.236240 16 1 0 -2.123726 -1.146466 -0.356486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089026 0.000000 3 C 1.336101 2.118805 0.000000 4 H 2.129739 2.498208 1.079287 0.000000 5 H 2.133694 3.099257 1.083587 1.805413 0.000000 6 C 1.500271 2.198481 2.489531 3.483543 2.780243 7 H 2.158008 3.015327 2.782136 3.846237 2.703894 8 H 2.156324 2.383083 3.383514 4.282630 3.812921 9 C 2.631205 3.161845 2.840365 3.447652 3.078470 10 H 3.161911 3.348844 3.533407 3.949119 3.984011 11 C 2.840322 3.533472 2.387647 2.799182 2.375291 12 H 3.447671 3.949352 2.799042 2.793616 2.913100 13 H 3.078315 3.983976 2.375396 2.913503 1.871338 14 C 2.523437 3.173692 3.151885 4.062849 3.264873 15 H 3.265031 4.090405 3.631848 4.601112 3.403636 16 H 3.269515 3.655799 4.114608 4.975321 4.340138 6 7 8 9 10 6 C 0.000000 7 H 1.106706 0.000000 8 H 1.105131 1.766854 0.000000 9 C 2.523453 3.264731 3.269837 0.000000 10 H 3.173958 4.090399 3.656550 1.089025 0.000000 11 C 3.151641 3.631085 4.114632 1.336099 2.118807 12 H 4.062703 4.600400 4.975529 2.129742 2.498221 13 H 3.264338 3.402464 4.339728 2.133683 3.099254 14 C 1.564669 2.189569 2.194011 1.500270 2.198487 15 H 2.189568 2.281257 2.891117 2.158005 3.015201 16 H 2.194014 2.891405 2.295934 2.156313 2.383001 11 12 13 14 15 11 C 0.000000 12 H 1.079287 0.000000 13 H 1.083588 1.805419 0.000000 14 C 2.489519 3.483541 2.780197 0.000000 15 H 2.782290 3.846357 2.704154 1.106707 0.000000 16 H 3.383530 4.282624 3.812968 1.105132 1.766854 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): 4.4094110 4.0903198 2.4630904 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6603891382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000101 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.548283054649E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0026 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.47D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.98D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.34D-06 Max=5.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.61D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.76D-08 Max=1.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.79D-09 Max=2.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000234315 0.001573637 -0.001657582 2 1 -0.000387234 0.000092100 -0.000128320 3 6 -0.000430305 0.023263539 0.001234982 4 1 -0.000239138 0.003351235 0.000431946 5 1 0.000231354 0.000604024 -0.000346314 6 6 0.000895790 -0.001615983 0.000396000 7 1 0.000155350 0.000094470 -0.000023065 8 1 0.000025292 -0.000089782 0.000089021 9 6 -0.000235860 -0.001575311 -0.001655161 10 1 -0.000387306 -0.000092040 -0.000128122 11 6 -0.000459277 -0.023263434 0.001238993 12 1 -0.000243364 -0.003350367 0.000432121 13 1 0.000230884 -0.000604811 -0.000345969 14 6 0.000897739 0.001617063 0.000395793 15 1 0.000155025 -0.000094493 -0.000023151 16 1 0.000025366 0.000090153 0.000088828 ------------------------------------------------------------------- Cartesian Forces: Max 0.023263539 RMS 0.004847707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000272 at pt 69 Maximum DWI gradient std dev = 0.002789216 at pt 36 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 = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 3.21540 # OF POINTS ALONG THE PATH = 102 # 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 0.026548 1.317619 -0.411847 2 1 0 -0.068060 1.675825 -1.436113 3 6 0 1.217074 1.218419 0.184809 4 1 0 2.149991 1.440154 -0.310165 5 1 0 1.342370 0.943560 1.224964 6 6 0 -1.236676 0.781496 0.196739 7 1 0 -1.354494 1.142263 1.236561 8 1 0 -2.121949 1.148415 -0.354329 9 6 0 0.024914 -1.317676 -0.411831 10 1 0 -0.069897 -1.675859 -1.436085 11 6 0 1.215416 -1.219901 0.185105 12 1 0 2.148180 -1.442858 -0.309607 13 1 0 1.340783 -0.945066 1.225259 14 6 0 -1.237787 -0.779962 0.196436 15 1 0 -1.356554 -1.140962 1.236069 16 1 0 -2.123351 -1.145410 -0.355142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089213 0.000000 3 C 1.335361 2.118532 0.000000 4 H 2.129405 2.498610 1.079120 0.000000 5 H 2.133180 3.099493 1.083130 1.804295 0.000000 6 C 1.501179 2.198112 2.492375 3.487162 2.781185 7 H 2.157609 3.013767 2.779379 3.842202 2.704199 8 H 2.155917 2.380521 3.382993 4.282118 3.812825 9 C 2.635295 3.165257 2.865136 3.483090 3.086742 10 H 3.165324 3.351685 3.558151 3.988125 3.992122 11 C 2.865093 3.558214 2.438320 2.862624 2.403744 12 H 3.483103 3.988348 2.862482 2.883013 2.949446 13 H 3.086595 3.992094 2.403853 2.949851 1.888627 14 C 2.523568 3.172439 3.165439 4.081985 3.268885 15 H 3.266989 4.090852 3.646284 4.620483 3.410212 16 H 3.269831 3.654052 4.127672 4.994860 4.344163 6 7 8 9 10 6 C 0.000000 7 H 1.106916 0.000000 8 H 1.105447 1.766339 0.000000 9 C 2.523587 3.266690 3.270158 0.000000 10 H 3.172709 4.090849 3.654811 1.089212 0.000000 11 C 3.165198 3.645520 4.127701 1.335360 2.118534 12 H 4.081836 4.619764 4.995068 2.129408 2.498621 13 H 3.268358 3.409045 4.343763 2.133170 3.099489 14 C 1.561459 2.188705 2.191740 1.501179 2.198118 15 H 2.188703 2.283226 2.890751 2.157605 3.013638 16 H 2.191742 2.891040 2.293826 2.155907 2.380439 11 12 13 14 15 11 C 0.000000 12 H 1.079120 0.000000 13 H 1.083130 1.804301 0.000000 14 C 2.492363 3.487159 2.781143 0.000000 15 H 2.779530 3.842319 2.704463 1.106916 0.000000 16 H 3.383014 4.282117 3.812877 1.105448 1.766339 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): 4.4131105 4.0294008 2.4428029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4456161136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000085 0.000000 0.000037 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.521138743615E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0025 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.40D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.23D-04 Max=1.98D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.85D-05 Max=2.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.78D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.49D-06 Max=1.05D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.90D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.61D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.10D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000218076 0.001917967 -0.001381407 2 1 -0.000315971 0.000106684 -0.000113396 3 6 -0.000651504 0.020162000 0.001042362 4 1 -0.000309758 0.003065588 0.000396329 5 1 0.000224000 0.000685288 -0.000280543 6 6 0.001079640 -0.001138566 0.000237952 7 1 0.000179458 0.000046871 -0.000006193 8 1 0.000027763 -0.000062994 0.000101939 9 6 -0.000220186 -0.001919186 -0.001378938 10 1 -0.000316060 -0.000106595 -0.000113213 11 6 -0.000676490 -0.020161491 0.001045798 12 1 -0.000313609 -0.003064781 0.000396466 13 1 0.000223397 -0.000685964 -0.000280215 14 6 0.001080517 0.001138873 0.000237638 15 1 0.000179088 -0.000046987 -0.000006263 16 1 0.000027792 0.000063292 0.000101684 ------------------------------------------------------------------- Cartesian Forces: Max 0.020162000 RMS 0.004216054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000458 at pt 68 Maximum DWI gradient std dev = 0.003139976 at pt 72 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 = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 3.48345 # OF POINTS ALONG THE PATH = 103 # 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 0.026155 1.320337 -0.413571 2 1 0 -0.072625 1.677709 -1.437925 3 6 0 1.216131 1.243398 0.186143 4 1 0 2.145858 1.486228 -0.304743 5 1 0 1.345772 0.954329 1.221443 6 6 0 -1.235162 0.780182 0.196977 7 1 0 -1.351552 1.142744 1.236570 8 1 0 -2.121477 1.147548 -0.352666 9 6 0 0.024518 -1.320396 -0.413552 10 1 0 -0.074465 -1.677741 -1.437895 11 6 0 1.214442 -1.244879 0.186444 12 1 0 2.143988 -1.488921 -0.304183 13 1 0 1.344176 -0.955845 1.221743 14 6 0 -1.236272 -0.778648 0.196673 15 1 0 -1.353618 -1.141445 1.236078 16 1 0 -2.122879 -1.144539 -0.353484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089392 0.000000 3 C 1.334773 2.118282 0.000000 4 H 2.128968 2.498486 1.079041 0.000000 5 H 2.132750 3.099575 1.082688 1.803413 0.000000 6 C 1.501818 2.197715 2.494699 3.490203 2.782279 7 H 2.156984 3.012435 2.776063 3.837383 2.703939 8 H 2.155432 2.378371 3.382178 4.281022 3.812738 9 C 2.640733 3.169765 2.890089 3.519809 3.097304 10 H 3.169832 3.355451 3.582763 4.027973 4.002118 11 C 2.890047 3.582825 2.488277 2.927071 2.434129 12 H 3.519816 4.028187 2.926927 2.975149 2.989005 13 H 3.097165 4.002095 2.434241 2.989410 1.910175 14 C 2.524254 3.171699 3.178531 4.101205 3.274189 15 H 3.268865 4.091315 3.659706 4.639517 3.417483 16 H 3.270714 3.653031 4.140341 5.014521 4.349389 6 7 8 9 10 6 C 0.000000 7 H 1.107137 0.000000 8 H 1.105722 1.765922 0.000000 9 C 2.524275 3.268566 3.271047 0.000000 10 H 3.171973 4.091314 3.653798 1.089391 0.000000 11 C 3.178292 3.658938 4.140374 1.334772 2.118284 12 H 4.101054 4.638790 5.014729 2.128970 2.498497 13 H 3.273670 3.416320 4.348997 2.132740 3.099572 14 C 1.558831 2.187789 2.189885 1.501817 2.197721 15 H 2.187787 2.284189 2.890191 2.156979 3.012304 16 H 2.189886 2.890481 2.292087 2.155423 2.378288 11 12 13 14 15 11 C 0.000000 12 H 1.079040 0.000000 13 H 1.082688 1.803418 0.000000 14 C 2.494689 3.490200 2.782243 0.000000 15 H 2.776213 3.837498 2.704209 1.107137 0.000000 16 H 3.382204 4.281026 3.812796 1.105722 1.765922 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): 4.4189114 3.9675011 2.4224239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2302773500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000081 0.000000 0.000071 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.497302336828E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0024 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.44D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.59D-03 Max=1.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.75D-05 Max=2.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.31D-06 Max=4.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.38D-06 Max=9.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.81D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 19 RMS=2.51D-08 Max=9.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.51D-09 Max=2.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000194848 0.002163457 -0.001146195 2 1 -0.000259889 0.000124947 -0.000096654 3 6 -0.000797327 0.017446381 0.000868425 4 1 -0.000355747 0.002730833 0.000357814 5 1 0.000202106 0.000719898 -0.000222335 6 6 0.001199565 -0.000830908 0.000126286 7 1 0.000189054 0.000013681 0.000004010 8 1 0.000031337 -0.000047439 0.000106039 9 6 -0.000197355 -0.002164309 -0.001143761 10 1 -0.000259998 -0.000124842 -0.000096484 11 6 -0.000818877 -0.017445574 0.000871413 12 1 -0.000359172 -0.002730092 0.000357924 13 1 0.000201426 -0.000720459 -0.000222031 14 6 0.001199731 0.000830609 0.000125872 15 1 0.000188649 -0.000013864 0.000003945 16 1 0.000031344 0.000047680 0.000105731 ------------------------------------------------------------------- Cartesian Forces: Max 0.017446381 RMS 0.003665219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 68 Maximum DWI gradient std dev = 0.003685186 at pt 72 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 3.75150 # OF POINTS ALONG THE PATH = 104 # 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 0.025733 1.323745 -0.415218 2 1 0 -0.076950 1.680172 -1.439695 3 6 0 1.214870 1.268102 0.187443 4 1 0 2.140749 1.532782 -0.299356 5 1 0 1.349161 0.967031 1.218280 6 6 0 -1.233290 0.779069 0.197110 7 1 0 -1.348120 1.142797 1.236719 8 1 0 -2.120879 1.146764 -0.350757 9 6 0 0.024092 -1.323804 -0.415196 10 1 0 -0.078791 -1.680202 -1.439661 11 6 0 1.213151 -1.269581 0.187748 12 1 0 2.138820 -1.535464 -0.298793 13 1 0 1.347552 -0.968556 1.218584 14 6 0 -1.234400 -0.777536 0.196806 15 1 0 -1.350194 -1.141501 1.236225 16 1 0 -2.122280 -1.143751 -0.351582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089558 0.000000 3 C 1.334295 2.118061 0.000000 4 H 2.128477 2.498056 1.079019 0.000000 5 H 2.132374 3.099547 1.082266 1.802749 0.000000 6 C 1.502250 2.197325 2.496544 3.492664 2.783373 7 H 2.156179 3.011285 2.772291 3.831947 2.703064 8 H 2.154859 2.376542 3.381065 4.279383 3.812526 9 C 2.647550 3.175482 2.915322 3.557210 3.109980 10 H 3.175548 3.360375 3.607426 4.068160 4.013919 11 C 2.915282 3.607489 2.537683 2.991813 2.466359 12 H 3.557213 4.068367 2.991670 3.068246 3.031098 13 H 3.109849 4.013903 2.466474 3.031501 1.935588 14 C 2.525448 3.171459 3.191182 4.120118 3.280504 15 H 3.270761 4.091887 3.672286 4.657948 3.425310 16 H 3.272086 3.652658 4.152608 5.033883 4.355545 6 7 8 9 10 6 C 0.000000 7 H 1.107371 0.000000 8 H 1.105971 1.765574 0.000000 9 C 2.525471 3.270460 3.272425 0.000000 10 H 3.171735 4.091886 3.653433 1.089557 0.000000 11 C 3.190944 3.671514 4.152646 1.334295 2.118062 12 H 4.119964 4.657212 5.034092 2.128479 2.498065 13 H 3.279992 3.424148 4.355161 2.132366 3.099543 14 C 1.556606 2.186785 2.188288 1.502250 2.197330 15 H 2.186783 2.284299 2.889399 2.156174 3.011151 16 H 2.188288 2.889692 2.290516 2.154851 2.376457 11 12 13 14 15 11 C 0.000000 12 H 1.079018 0.000000 13 H 1.082267 1.802754 0.000000 14 C 2.496536 3.492661 2.783342 0.000000 15 H 2.772443 3.832062 2.703341 1.107371 0.000000 16 H 3.381096 4.279393 3.812591 1.105972 1.765574 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): 4.4267490 3.9048716 2.4019786 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0152558675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000086 0.000000 0.000102 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.476468279272E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0023 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.42D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.68D-05 Max=2.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.92D-06 Max=3.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.29D-06 Max=8.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.72D-07 Max=8.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.41D-08 Max=9.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=1.76D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000169974 0.002313704 -0.000949145 2 1 -0.000215700 0.000140157 -0.000080715 3 6 -0.000881410 0.015073908 0.000715876 4 1 -0.000376239 0.002376735 0.000316653 5 1 0.000171695 0.000724589 -0.000170632 6 6 0.001262410 -0.000618351 0.000052339 7 1 0.000187482 -0.000008087 0.000009778 8 1 0.000034689 -0.000039385 0.000103573 9 6 -0.000172728 -0.002314282 -0.000946821 10 1 -0.000215823 -0.000140049 -0.000080558 11 6 -0.000899996 -0.015072894 0.000718530 12 1 -0.000379222 -0.002376063 0.000316749 13 1 0.000170973 -0.000725036 -0.000170354 14 6 0.001262102 0.000617615 0.000051802 15 1 0.000187049 0.000007856 0.000009704 16 1 0.000034690 0.000039583 0.000103220 ------------------------------------------------------------------- Cartesian Forces: Max 0.015073908 RMS 0.003184409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000549 at pt 68 Maximum DWI gradient std dev = 0.004299455 at pt 36 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.01957 # OF POINTS ALONG THE PATH = 105 # 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 0.025286 1.327843 -0.416800 2 1 0 -0.081096 1.683234 -1.441421 3 6 0 1.213314 1.292610 0.188707 4 1 0 2.134817 1.579053 -0.294086 5 1 0 1.352360 0.981580 1.215533 6 6 0 -1.231071 0.778112 0.197161 7 1 0 -1.344294 1.142497 1.236976 8 1 0 -2.120137 1.145983 -0.348665 9 6 0 0.023640 -1.327903 -0.416774 10 1 0 -0.082940 -1.683262 -1.441384 11 6 0 1.211565 -1.294087 0.189016 12 1 0 2.132830 -1.581724 -0.293521 13 1 0 1.350736 -0.983113 1.215843 14 6 0 -1.232182 -0.776580 0.196855 15 1 0 -1.346377 -1.141206 1.236481 16 1 0 -2.121539 -1.142966 -0.349497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089709 0.000000 3 C 1.333901 2.117877 0.000000 4 H 2.127978 2.497500 1.079031 0.000000 5 H 2.132026 3.099438 1.081871 1.802266 0.000000 6 C 1.502526 2.196961 2.497959 3.494572 2.784349 7 H 2.155245 3.010295 2.768169 3.826088 2.701536 8 H 2.154195 2.374961 3.379670 4.277285 3.812083 9 C 2.655747 3.182423 2.940922 3.594790 3.124682 10 H 3.182489 3.366496 3.632256 4.108216 4.027490 11 C 2.940882 3.632319 2.586697 3.056259 2.500444 12 H 3.594791 4.108417 3.056116 3.160778 3.075208 13 H 3.124558 4.027481 2.500561 3.075608 1.964694 14 C 2.527132 3.171692 3.203446 4.138444 3.287657 15 H 3.272767 4.092622 3.684197 4.675592 3.433634 16 H 3.273878 3.652822 4.164485 5.052625 4.362452 6 7 8 9 10 6 C 0.000000 7 H 1.107616 0.000000 8 H 1.106207 1.765278 0.000000 9 C 2.527155 3.272462 3.274222 0.000000 10 H 3.171970 4.092620 3.653605 1.089709 0.000000 11 C 3.203208 3.683419 4.164526 1.333901 2.117878 12 H 4.138287 4.674846 5.052836 2.127980 2.497506 13 H 3.287150 3.432470 4.362075 2.132019 3.099434 14 C 1.554692 2.185698 2.186848 1.502526 2.196965 15 H 2.185695 2.283704 2.888361 2.155238 3.010159 16 H 2.186848 2.888658 2.288949 2.154186 2.374873 11 12 13 14 15 11 C 0.000000 12 H 1.079030 0.000000 13 H 1.081871 1.802271 0.000000 14 C 2.497953 3.494571 2.784324 0.000000 15 H 2.768324 3.826204 2.701821 1.107616 0.000000 16 H 3.379706 4.277300 3.812156 1.106207 1.765278 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): 4.4365017 3.8417068 2.3814676 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8008166119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000099 0.000000 0.000128 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.458348388204E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.25D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.61D-05 Max=2.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.60D-06 Max=3.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.64D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.33D-08 Max=9.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.34D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000145213 0.002372543 -0.000785140 2 1 -0.000179741 0.000147019 -0.000067462 3 6 -0.000917863 0.012995182 0.000584535 4 1 -0.000373916 0.002027106 0.000273367 5 1 0.000137729 0.000710557 -0.000124329 6 6 0.001275326 -0.000460575 0.000007393 7 1 0.000178291 -0.000021245 0.000012742 8 1 0.000037074 -0.000035532 0.000096955 9 6 -0.000148063 -0.002372944 -0.000782978 10 1 -0.000179864 -0.000146920 -0.000067319 11 6 -0.000933897 -0.012994028 0.000586943 12 1 -0.000376464 -0.002026506 0.000273460 13 1 0.000136986 -0.000710894 -0.000124076 14 6 0.001274698 0.000459552 0.000006695 15 1 0.000177840 0.000020983 0.000012652 16 1 0.000037079 0.000035702 0.000096562 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995182 RMS 0.002762316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000538 at pt 68 Maximum DWI gradient std dev = 0.004875225 at pt 36 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.28763 # OF POINTS ALONG THE PATH = 106 # 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 0.024816 1.332606 -0.418330 2 1 0 -0.085096 1.686798 -1.443137 3 6 0 1.211486 1.316986 0.189935 4 1 0 2.128241 1.624432 -0.289031 5 1 0 1.355223 0.997973 1.213274 6 6 0 -1.228524 0.777288 0.197152 7 1 0 -1.340155 1.141910 1.237325 8 1 0 -2.119247 1.145148 -0.346439 9 6 0 0.023164 -1.332667 -0.418300 10 1 0 -0.086943 -1.686824 -1.443097 11 6 0 1.209706 -1.318462 0.190249 12 1 0 2.126196 -1.627092 -0.288462 13 1 0 1.353582 -0.999513 1.213590 14 6 0 -1.229637 -0.775758 0.196845 15 1 0 -1.342249 -1.140626 1.236826 16 1 0 -2.120648 -1.142127 -0.347281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089845 0.000000 3 C 1.333573 2.117737 0.000000 4 H 2.127505 2.496941 1.079061 0.000000 5 H 2.131689 3.099278 1.081505 1.801924 0.000000 6 C 1.502684 2.196631 2.498995 3.495984 2.785131 7 H 2.154229 3.009477 2.763792 3.819995 2.699326 8 H 2.153442 2.373584 3.378018 4.274829 3.811339 9 C 2.665273 3.190483 2.966938 3.632147 3.141384 10 H 3.190547 3.373623 3.657265 4.147689 4.042807 11 C 2.966899 3.657328 2.635449 3.119942 2.536459 12 H 3.632145 4.147885 3.119800 3.251525 3.120990 13 H 3.141267 4.042803 2.536578 3.121386 1.997486 14 C 2.529286 3.172333 3.215386 4.155999 3.295565 15 H 3.274948 4.093527 3.695592 4.692344 3.442458 16 H 3.276029 3.653381 4.175997 5.070532 4.370016 6 7 8 9 10 6 C 0.000000 7 H 1.107867 0.000000 8 H 1.106435 1.765022 0.000000 9 C 2.529310 3.274639 3.276378 0.000000 10 H 3.172613 4.093524 3.654174 1.089845 0.000000 11 C 3.215148 3.694805 4.176043 1.333572 2.117737 12 H 4.155840 4.691586 5.070745 2.127507 2.496945 13 H 3.295063 3.441289 4.369645 2.131682 3.099273 14 C 1.553046 2.184551 2.185508 1.502684 2.196634 15 H 2.184548 2.282537 2.887078 2.154223 3.009338 16 H 2.185508 2.887381 2.287276 2.153434 2.373492 11 12 13 14 15 11 C 0.000000 12 H 1.079060 0.000000 13 H 1.081506 1.801929 0.000000 14 C 2.498992 3.495984 2.785113 0.000000 15 H 2.763951 3.820113 2.699622 1.107868 0.000000 16 H 3.378060 4.274849 3.811421 1.106436 1.765022 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): 4.4480049 3.7782101 2.3608954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5869928484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000114 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.442671774777E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0021 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.38D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.32D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.13D-06 Max=7.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.57D-07 Max=7.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.25D-08 Max=9.34D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.25D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000120281 0.002342608 -0.000649253 2 1 -0.000149040 0.000142691 -0.000057769 3 6 -0.000918756 0.011167305 0.000472958 4 1 -0.000353822 0.001699289 0.000229231 5 1 0.000103903 0.000684356 -0.000083037 6 6 0.001245689 -0.000338287 -0.000016032 7 1 0.000164601 -0.000028236 0.000014026 8 1 0.000038171 -0.000033435 0.000088264 9 6 -0.000123098 -0.002342906 -0.000647299 10 1 -0.000149147 -0.000142613 -0.000057641 11 6 -0.000932575 -0.011166059 0.000475199 12 1 -0.000355963 -0.001698760 0.000229335 13 1 0.000103151 -0.000684592 -0.000082807 14 6 0.001244847 0.000337099 -0.000016922 15 1 0.000164137 0.000027952 0.000013913 16 1 0.000038182 0.000033590 0.000087834 ------------------------------------------------------------------- Cartesian Forces: Max 0.011167305 RMS 0.002389217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000518 at pt 68 Maximum DWI gradient std dev = 0.005349654 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 4.55570 # OF POINTS ALONG THE PATH = 107 # 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 0.024328 1.337967 -0.419823 2 1 0 -0.088944 1.690647 -1.444913 3 6 0 1.209406 1.341280 0.191130 4 1 0 2.121200 1.668480 -0.284291 5 1 0 1.357632 1.016252 1.211582 6 6 0 -1.225677 0.776586 0.197108 7 1 0 -1.335766 1.141094 1.237754 8 1 0 -2.118210 1.144233 -0.344109 9 6 0 0.022670 -1.338028 -0.419788 10 1 0 -0.090793 -1.690671 -1.444870 11 6 0 1.207595 -1.342752 0.191449 12 1 0 2.119099 -1.671129 -0.283718 13 1 0 1.355970 -1.017798 1.211903 14 6 0 -1.226792 -0.775060 0.196798 15 1 0 -1.337873 -1.139818 1.237251 16 1 0 -2.119611 -1.141208 -0.344963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089966 0.000000 3 C 1.333297 2.117641 0.000000 4 H 2.127082 2.496452 1.079098 0.000000 5 H 2.131356 3.099090 1.081174 1.801686 0.000000 6 C 1.502753 2.196339 2.499708 3.496971 2.785692 7 H 2.153178 3.008866 2.759238 3.813839 2.696416 8 H 2.152611 2.372395 3.376142 4.272120 3.810253 9 C 2.675995 3.199408 2.993368 3.668961 3.160083 10 H 3.199472 3.381319 3.682355 4.186138 4.059816 11 C 2.993331 3.682419 2.684033 3.182534 2.574507 12 H 3.668957 4.186331 3.182394 3.339609 3.168244 13 H 3.159973 4.059818 2.574628 3.168637 2.034051 14 C 2.531877 3.173267 3.227070 4.172694 3.304214 15 H 3.277332 4.094553 3.706595 4.708165 3.451818 16 H 3.278473 3.654162 4.187182 5.087485 4.378205 6 7 8 9 10 6 C 0.000000 7 H 1.108120 0.000000 8 H 1.106660 1.764800 0.000000 9 C 2.531901 3.277017 3.278829 0.000000 10 H 3.173549 4.094548 3.654966 1.089965 0.000000 11 C 3.226832 3.705797 4.187231 1.333297 2.117640 12 H 4.172532 4.707394 5.087701 2.127083 2.496453 13 H 3.303714 3.450641 4.377840 2.131350 3.099085 14 C 1.551646 2.183371 2.184238 1.502753 2.196341 15 H 2.183367 2.280913 2.885571 2.153171 3.008724 16 H 2.184237 2.885880 2.285442 2.152604 2.372300 11 12 13 14 15 11 C 0.000000 12 H 1.079098 0.000000 13 H 1.081174 1.801690 0.000000 14 C 2.499709 3.496973 2.785681 0.000000 15 H 2.759401 3.813960 2.696725 1.108120 0.000000 16 H 3.376190 4.272145 3.810345 1.106660 1.764800 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): 4.4610599 3.7146338 2.3402898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3738916683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000129 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.429183933076E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0020 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.51D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=7.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.18D-08 Max=8.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.13D-09 Max=1.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000093634 0.002227758 -0.000537660 2 1 -0.000121619 0.000126814 -0.000051611 3 6 -0.000894091 0.009557540 0.000379168 4 1 -0.000322006 0.001404262 0.000186137 5 1 0.000072687 0.000649576 -0.000047107 6 6 0.001181188 -0.000242779 -0.000023583 7 1 0.000148807 -0.000030936 0.000014358 8 1 0.000037969 -0.000031521 0.000079006 9 6 -0.000096296 -0.002228020 -0.000535943 10 1 -0.000121693 -0.000126766 -0.000051499 11 6 -0.000905987 -0.009556238 0.000381305 12 1 -0.000323779 -0.001403800 0.000186260 13 1 0.000071934 -0.000649722 -0.000046894 14 6 0.001180203 0.000241523 -0.000024697 15 1 0.000148332 0.000030638 0.000014220 16 1 0.000037986 0.000031669 0.000078541 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557540 RMS 0.002057586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000496 at pt 68 Maximum DWI gradient std dev = 0.005710114 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 4.82377 # OF POINTS ALONG THE PATH = 108 # 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 0.023836 1.343808 -0.421296 2 1 0 -0.092598 1.694449 -1.446846 3 6 0 1.207093 1.365528 0.192295 4 1 0 2.113854 1.710929 -0.279956 5 1 0 1.359497 1.036479 1.210530 6 6 0 -1.222566 0.775998 0.197054 7 1 0 -1.331167 1.140102 1.238261 8 1 0 -2.117036 1.143238 -0.341687 9 6 0 0.022171 -1.343869 -0.421257 10 1 0 -0.094449 -1.694472 -1.446799 11 6 0 1.205252 -1.366996 0.192620 12 1 0 2.111699 -1.713567 -0.279378 13 1 0 1.357812 -1.038028 1.210858 14 6 0 -1.223683 -0.774475 0.196741 15 1 0 -1.333290 -1.138836 1.237754 16 1 0 -2.118436 -1.140207 -0.342557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090072 0.000000 3 C 1.333065 2.117585 0.000000 4 H 2.126718 2.496064 1.079139 0.000000 5 H 2.131032 3.098895 1.080880 1.801523 0.000000 6 C 1.502758 2.196084 2.500161 3.497618 2.786043 7 H 2.152129 3.008514 2.754564 3.807755 2.692801 8 H 2.151721 2.371405 3.374075 4.269253 3.808814 9 C 2.687678 3.208798 3.020152 3.704983 3.180759 10 H 3.208861 3.388921 3.707322 4.223136 4.078412 11 C 3.020115 3.707386 2.732525 3.243842 2.614694 12 H 3.704977 4.223326 3.243703 3.424497 3.216890 13 H 3.180654 4.078419 2.614816 3.217280 2.074507 14 C 2.534837 3.174321 3.238565 4.188511 3.313630 15 H 3.279902 4.095595 3.717306 4.723072 3.461768 16 H 3.281137 3.654962 4.198084 5.103447 4.387033 6 7 8 9 10 6 C 0.000000 7 H 1.108368 0.000000 8 H 1.106880 1.764607 0.000000 9 C 2.534860 3.279579 3.281500 0.000000 10 H 3.174606 4.095586 3.655780 1.090073 0.000000 11 C 3.238324 3.716494 4.198138 1.333064 2.117583 12 H 4.188346 4.722285 5.103667 2.126719 2.496062 13 H 3.313131 3.460579 4.386671 2.131026 3.098890 14 C 1.550474 2.182183 2.183027 1.502759 2.196084 15 H 2.182180 2.278939 2.883878 2.152122 3.008369 16 H 2.183026 2.884196 2.283445 2.151714 2.371305 11 12 13 14 15 11 C 0.000000 12 H 1.079138 0.000000 13 H 1.080881 1.801527 0.000000 14 C 2.500165 3.497622 2.786038 0.000000 15 H 2.754733 3.807880 2.693123 1.108369 0.000000 16 H 3.374130 4.269283 3.808915 1.106881 1.764607 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): 4.4754443 3.6512915 2.3197118 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1618814643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000142 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.417646719708E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0020 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.14D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.46D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.88D-06 Max=3.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=6.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.11D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=1.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000063311 0.002036661 -0.000447422 2 1 -0.000096347 0.000100918 -0.000048343 3 6 -0.000852514 0.008141361 0.000300903 4 1 -0.000284303 0.001147272 0.000146048 5 1 0.000045404 0.000608500 -0.000017206 6 6 0.001090052 -0.000169563 -0.000019282 7 1 0.000132567 -0.000030680 0.000014197 8 1 0.000036653 -0.000028962 0.000070122 9 6 -0.000065717 -0.002036931 -0.000445954 10 1 -0.000096374 -0.000100907 -0.000048248 11 6 -0.000862741 -0.008140022 0.000302988 12 1 -0.000285753 -0.001146873 0.000146198 13 1 0.000044658 -0.000608563 -0.000017006 14 6 0.001088967 0.000168308 -0.000020644 15 1 0.000132084 0.000030368 0.000014029 16 1 0.000036673 0.000029113 0.000069621 ------------------------------------------------------------------- Cartesian Forces: Max 0.008141361 RMS 0.001761915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 68 Maximum DWI gradient std dev = 0.005992925 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 5.09184 # OF POINTS ALONG THE PATH = 109 # 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 0.023360 1.349953 -0.422778 2 1 0 -0.095984 1.697766 -1.449057 3 6 0 1.204560 1.389761 0.193437 4 1 0 2.106330 1.751663 -0.276101 5 1 0 1.360752 1.058716 1.210182 6 6 0 -1.219233 0.775512 0.197020 7 1 0 -1.326377 1.138986 1.238853 8 1 0 -2.115737 1.142184 -0.339167 9 6 0 0.021688 -1.350015 -0.422734 10 1 0 -0.097835 -1.697789 -1.449007 11 6 0 1.202689 -1.391225 0.193769 12 1 0 2.104123 -1.754290 -0.275515 13 1 0 1.359038 -1.060266 1.210517 14 6 0 -1.220354 -0.773994 0.196702 15 1 0 -1.328519 -1.137732 1.238338 16 1 0 -2.117135 -1.139147 -0.340056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090168 0.000000 3 C 1.332869 2.117563 0.000000 4 H 2.126416 2.495780 1.079179 0.000000 5 H 2.130726 3.098712 1.080628 1.801416 0.000000 6 C 1.502721 2.195862 2.500418 3.498011 2.786221 7 H 2.151120 3.008483 2.749805 3.801833 2.688481 8 H 2.150790 2.370639 3.371845 4.266297 3.807023 9 C 2.699969 3.218098 3.047167 3.740005 3.203357 10 H 3.218162 3.395555 3.731866 4.258259 4.098424 11 C 3.047131 3.731930 2.780987 3.303799 2.657121 12 H 3.739998 4.258446 3.303662 3.505953 3.266941 13 H 3.203256 4.098435 2.657245 3.267327 2.118983 14 C 2.538057 3.175268 3.249932 4.203488 3.323865 15 H 3.282600 4.096497 3.727805 4.737121 3.472371 16 H 3.283928 3.655545 4.208759 5.118450 4.396537 6 7 8 9 10 6 C 0.000000 7 H 1.108607 0.000000 8 H 1.107097 1.764439 0.000000 9 C 2.538080 3.282268 3.284300 0.000000 10 H 3.175557 4.096486 3.656381 1.090169 0.000000 11 C 3.249688 3.726976 4.208817 1.332868 2.117559 12 H 4.203319 4.736316 5.118675 2.126416 2.495775 13 H 3.323364 3.471162 4.396177 2.130721 3.098707 14 C 1.549506 2.181011 2.181880 1.502722 2.195861 15 H 2.181007 2.276719 2.882057 2.151113 3.008334 16 H 2.181880 2.882385 2.281332 2.150783 2.370533 11 12 13 14 15 11 C 0.000000 12 H 1.079178 0.000000 13 H 1.080628 1.801420 0.000000 14 C 2.500425 3.498017 2.786223 0.000000 15 H 2.749982 3.801964 2.688818 1.108608 0.000000 16 H 3.371906 4.266332 3.807136 1.107097 1.764440 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): 4.4909269 3.5885463 2.2992585 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9516757504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000150 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.407838723268E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0019 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.35D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.43D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=2.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.66D-07 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=6.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.05D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.81D-09 Max=1.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000027814 0.001784735 -0.000375852 2 1 -0.000072646 0.000067663 -0.000046948 3 6 -0.000801779 0.006898962 0.000235770 4 1 -0.000245418 0.000928868 0.000110468 5 1 0.000022355 0.000563212 0.000006081 6 6 0.000981049 -0.000115233 -0.000006151 7 1 0.000116936 -0.000028423 0.000013821 8 1 0.000034502 -0.000025511 0.000062116 9 6 -0.000029887 -0.001785051 -0.000374630 10 1 -0.000072617 -0.000067691 -0.000046871 11 6 -0.000810559 -0.006897592 0.000237846 12 1 -0.000246591 -0.000928522 0.000110650 13 1 0.000021622 -0.000563203 0.000006273 14 6 0.000979886 0.000114021 -0.000007777 15 1 0.000116441 0.000028096 0.000013624 16 1 0.000034521 0.000025669 0.000061579 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898962 RMS 0.001498325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000444 at pt 68 Maximum DWI gradient std dev = 0.006278497 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 5.35991 # OF POINTS ALONG THE PATH = 110 # 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 0.022933 1.356176 -0.424303 2 1 0 -0.098996 1.700070 -1.451691 3 6 0 1.201815 1.414009 0.194563 4 1 0 2.098713 1.790672 -0.272779 5 1 0 1.361333 1.083043 1.210594 6 6 0 -1.215728 0.775115 0.197044 7 1 0 -1.321398 1.137798 1.239543 8 1 0 -2.114324 1.141115 -0.336525 9 6 0 0.021254 -1.356239 -0.424255 10 1 0 -0.100844 -1.700095 -1.451636 11 6 0 1.199912 -1.415468 0.194903 12 1 0 2.096457 -1.793288 -0.272184 13 1 0 1.359587 -1.084591 1.210938 14 6 0 -1.216853 -0.773601 0.196720 15 1 0 -1.323563 -1.136560 1.239017 16 1 0 -2.115721 -1.138070 -0.337440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090255 0.000000 3 C 1.332705 2.117568 0.000000 4 H 2.126172 2.495589 1.079218 0.000000 5 H 2.130447 3.098555 1.080418 1.801351 0.000000 6 C 1.502659 2.195668 2.500541 3.498229 2.786278 7 H 2.150185 3.008846 2.744973 3.796119 2.683446 8 H 2.149843 2.370141 3.369466 4.263293 3.804884 9 C 2.712416 3.226626 3.074237 3.773835 3.227792 10 H 3.226691 3.400166 3.755601 4.291062 4.119623 11 C 3.074201 3.755664 2.829478 3.362425 2.701896 12 H 3.773826 4.291247 3.362289 3.583960 3.318481 13 H 3.227693 4.119635 2.702020 3.318865 2.167634 14 C 2.541395 3.175832 3.261226 4.217689 3.334983 15 H 3.285334 4.097065 3.738157 4.750388 3.483692 16 H 3.286738 3.655649 4.219262 5.132559 4.406774 6 7 8 9 10 6 C 0.000000 7 H 1.108832 0.000000 8 H 1.107306 1.764294 0.000000 9 C 2.541419 3.284990 3.287121 0.000000 10 H 3.176127 4.097052 3.656507 1.090256 0.000000 11 C 3.260978 3.737305 4.219324 1.332704 2.117563 12 H 4.217516 4.749559 5.132790 2.126171 2.495581 13 H 3.334477 3.482458 4.406412 2.130442 3.098549 14 C 1.548717 2.179875 2.180812 1.502660 2.195665 15 H 2.179871 2.274359 2.880181 2.150178 3.008692 16 H 2.180811 2.880521 2.279185 2.149836 2.370028 11 12 13 14 15 11 C 0.000000 12 H 1.079217 0.000000 13 H 1.080418 1.801355 0.000000 14 C 2.500550 3.498236 2.786288 0.000000 15 H 2.745157 3.796255 2.683800 1.108833 0.000000 16 H 3.369534 4.263333 3.805010 1.107306 1.764294 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): 4.5072855 3.5267909 2.2790626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7443591875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000153 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.399554822934E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0019 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.35D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.54D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.24D-07 Max=5.25D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=6.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=2.00D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.70D-09 Max=1.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000013244 0.001493357 -0.000320043 2 1 -0.000050250 0.000030185 -0.000046158 3 6 -0.000748668 0.005812798 0.000181256 4 1 -0.000208434 0.000746284 0.000080139 5 1 0.000003053 0.000515984 0.000022606 6 6 0.000862989 -0.000076371 0.000013159 7 1 0.000102524 -0.000024896 0.000013409 8 1 0.000031797 -0.000021293 0.000055210 9 6 0.000011552 -0.001493739 -0.000319058 10 1 -0.000050158 -0.000030254 -0.000046101 11 6 -0.000756197 -0.005811394 0.000183356 12 1 -0.000209373 -0.000745986 0.000080355 13 1 0.000002339 -0.000515913 0.000022797 14 6 0.000861756 0.000075221 0.000011257 15 1 0.000102014 0.000024551 0.000013181 16 1 0.000031811 0.000021464 0.000054633 ------------------------------------------------------------------- Cartesian Forces: Max 0.005812798 RMS 0.001264206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000412 at pt 68 Maximum DWI gradient std dev = 0.006688767 at pt 36 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 5.62798 # OF POINTS ALONG THE PATH = 111 # 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 0.022597 1.362212 -0.425915 2 1 0 -0.101494 1.700754 -1.454906 3 6 0 1.198849 1.438291 0.195681 4 1 0 2.091060 1.827987 -0.270030 5 1 0 1.361163 1.109568 1.211822 6 6 0 -1.212096 0.774791 0.197171 7 1 0 -1.316210 1.136595 1.240350 8 1 0 -2.112807 1.140085 -0.333724 9 6 0 0.020912 -1.362277 -0.425863 10 1 0 -0.103335 -1.700784 -1.454848 11 6 0 1.196915 -1.439745 0.196030 12 1 0 2.088758 -1.830591 -0.269420 13 1 0 1.359379 -1.111111 1.212176 14 6 0 -1.213228 -0.773282 0.196837 15 1 0 -1.318403 -1.135376 1.239810 16 1 0 -2.114202 -1.137029 -0.334671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090336 0.000000 3 C 1.332568 2.117597 0.000000 4 H 2.125978 2.495479 1.079254 0.000000 5 H 2.130204 3.098436 1.080253 1.801321 0.000000 6 C 1.502587 2.195496 2.500578 3.498334 2.786262 7 H 2.149360 3.009687 2.740050 3.790615 2.677662 8 H 2.148905 2.369974 3.366937 4.260254 3.802382 9 C 2.724489 3.233585 3.101134 3.806255 3.253967 10 H 3.233652 3.401539 3.778058 4.321040 4.141734 11 C 3.101096 3.778120 2.878037 3.419763 2.749146 12 H 3.806245 4.321224 3.419627 3.658578 3.371647 13 H 3.253868 4.141747 2.749270 3.372030 2.220680 14 C 2.544684 3.175698 3.272487 4.231179 3.347059 15 H 3.287989 4.097072 3.748404 4.762938 3.495802 16 H 3.289445 3.654988 4.229641 5.145846 4.417806 6 7 8 9 10 6 C 0.000000 7 H 1.109038 0.000000 8 H 1.107506 1.764168 0.000000 9 C 2.544708 3.287632 3.289842 0.000000 10 H 3.176002 4.097057 3.655876 1.090337 0.000000 11 C 3.272232 3.747523 4.229706 1.332567 2.117591 12 H 4.231000 4.762080 5.146085 2.125977 2.495468 13 H 3.346543 3.494532 4.417439 2.130200 3.098429 14 C 1.548073 2.178797 2.179842 1.502588 2.195492 15 H 2.178793 2.271973 2.878335 2.149352 3.009528 16 H 2.179841 2.878689 2.277115 2.148899 2.369853 11 12 13 14 15 11 C 0.000000 12 H 1.079254 0.000000 13 H 1.080253 1.801325 0.000000 14 C 2.500592 3.498343 2.786278 0.000000 15 H 2.740244 3.790758 2.678035 1.109039 0.000000 16 H 3.367013 4.260300 3.802522 1.107506 1.764168 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): 4.5243224 3.4664336 2.2592918 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5413920479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000152 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.392604370182E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0019 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.36D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.36D-05 Max=2.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=4.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=5.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.62D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000059110 0.001186761 -0.000276666 2 1 -0.000029049 -0.000008388 -0.000044470 3 6 -0.000698603 0.004866942 0.000134907 4 1 -0.000174862 0.000595032 0.000055087 5 1 -0.000013444 0.000469110 0.000032480 6 6 0.000743874 -0.000049444 0.000036007 7 1 0.000089621 -0.000020728 0.000013050 8 1 0.000028788 -0.000016649 0.000049436 9 6 0.000057812 -0.001187226 -0.000275898 10 1 -0.000028894 0.000008280 -0.000044434 11 6 -0.000705054 -0.004865495 0.000137060 12 1 -0.000175604 -0.000594770 0.000055336 13 1 -0.000014137 -0.000468982 0.000032676 14 6 0.000742561 0.000048360 0.000033820 15 1 0.000089091 0.000020362 0.000012793 16 1 0.000028791 0.000016836 0.000048815 ------------------------------------------------------------------- Cartesian Forces: Max 0.004866942 RMS 0.001057902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 68 Maximum DWI gradient std dev = 0.007400728 at pt 36 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 5.89604 # OF POINTS ALONG THE PATH = 112 # 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 0.022405 1.367772 -0.427665 2 1 0 -0.103304 1.699155 -1.458870 3 6 0 1.195647 1.462608 0.196794 4 1 0 2.083416 1.863606 -0.267885 5 1 0 1.360129 1.138444 1.213923 6 6 0 -1.208384 0.774525 0.197450 7 1 0 -1.310781 1.135433 1.241304 8 1 0 -2.111196 1.139157 -0.330709 9 6 0 0.020714 -1.367839 -0.427610 10 1 0 -0.105133 -1.699191 -1.458809 11 6 0 1.193679 -1.464054 0.197156 12 1 0 2.081069 -1.866197 -0.267258 13 1 0 1.358300 -1.139978 1.214290 14 6 0 -1.209522 -0.773021 0.197103 15 1 0 -1.313010 -1.134238 1.240743 16 1 0 -2.112591 -1.136088 -0.331697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090413 0.000000 3 C 1.332456 2.117652 0.000000 4 H 2.125828 2.495442 1.079287 0.000000 5 H 2.130002 3.098363 1.080133 1.801321 0.000000 6 C 1.502515 2.195344 2.500564 3.498368 2.786200 7 H 2.148680 3.011099 2.735000 3.785295 2.671053 8 H 2.148004 2.370227 3.364237 4.257176 3.799472 9 C 2.735611 3.238105 3.127583 3.836989 3.281785 10 H 3.238177 3.398347 3.798687 4.347593 4.164452 11 C 3.127543 3.798747 2.926663 3.475804 2.799020 12 H 3.836976 4.347776 3.475667 3.729803 3.426589 13 H 3.281683 4.164462 2.799144 3.426973 2.278423 14 C 2.547740 3.174527 3.283729 4.243991 3.360168 15 H 3.290437 4.096268 3.758563 4.774802 3.508771 16 H 3.291919 3.653265 4.239924 5.158362 4.429697 6 7 8 9 10 6 C 0.000000 7 H 1.109220 0.000000 8 H 1.107691 1.764058 0.000000 9 C 2.547764 3.290064 3.292333 0.000000 10 H 3.174843 4.096253 3.654192 1.090414 0.000000 11 C 3.283465 3.757645 4.239994 1.332455 2.117645 12 H 4.243803 4.773907 5.158611 2.125827 2.495428 13 H 3.359635 3.507452 4.429321 2.129998 3.098356 14 C 1.547547 2.177798 2.178997 1.502516 2.195339 15 H 2.177793 2.269672 2.876611 2.148672 3.010934 16 H 2.178997 2.876984 2.275245 2.147998 2.370096 11 12 13 14 15 11 C 0.000000 12 H 1.079287 0.000000 13 H 1.080133 1.801325 0.000000 14 C 2.500581 3.498379 2.786223 0.000000 15 H 2.735204 3.785446 2.671447 1.109221 0.000000 16 H 3.364322 4.257228 3.799628 1.107691 1.764059 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): 4.5418715 3.4078967 2.2401478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3446139009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000145 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.386808464606E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.37D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.33D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.33D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.54D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=5.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=7.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.55D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000108063 0.000888324 -0.000242046 2 1 -0.000009035 -0.000045259 -0.000040120 3 6 -0.000655206 0.004047476 0.000094645 4 1 -0.000145051 0.000470389 0.000034905 5 1 -0.000028131 0.000424681 0.000035652 6 6 0.000630126 -0.000031216 0.000059608 7 1 0.000078281 -0.000016420 0.000012744 8 1 0.000025681 -0.000011969 0.000044678 9 6 0.000107145 -0.000888877 -0.000241473 10 1 -0.000008821 0.000045112 -0.000040108 11 6 -0.000660727 -0.004045971 0.000096876 12 1 -0.000145629 -0.000470157 0.000035187 13 1 -0.000028801 -0.000424502 0.000035860 14 6 0.000628716 0.000030188 0.000057126 15 1 0.000077721 0.000016026 0.000012458 16 1 0.000025670 0.000012174 0.000044007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047476 RMS 0.000878377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000342 at pt 68 Maximum DWI gradient std dev = 0.008693167 at pt 72 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 = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 6.16408 # OF POINTS ALONG THE PATH = 113 # 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 0.022413 1.372563 -0.429603 2 1 0 -0.104223 1.694592 -1.463732 3 6 0 1.192182 1.486922 0.197903 4 1 0 2.075831 1.897442 -0.266381 5 1 0 1.358075 1.169849 1.216954 6 6 0 -1.204634 0.774304 0.197937 7 1 0 -1.305077 1.134364 1.242436 8 1 0 -2.109501 1.138396 -0.327423 9 6 0 0.020717 -1.372633 -0.429545 10 1 0 -0.106031 -1.694639 -1.463669 11 6 0 1.190181 -1.488358 0.198279 12 1 0 2.073443 -1.900019 -0.265729 13 1 0 1.356194 -1.171368 1.217337 14 6 0 -1.205782 -0.772807 0.197573 15 1 0 -1.307350 -1.133201 1.241848 16 1 0 -2.110894 -1.135308 -0.328465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090487 0.000000 3 C 1.332367 2.117740 0.000000 4 H 2.125715 2.495482 1.079315 0.000000 5 H 2.129845 3.098347 1.080056 1.801346 0.000000 6 C 1.502453 2.195217 2.500510 3.498354 2.786096 7 H 2.148181 3.013179 2.729771 3.780126 2.663511 8 H 2.147168 2.371011 3.361331 4.254042 3.796073 9 C 2.745196 3.239293 3.153264 3.865682 3.311147 10 H 3.239371 3.389232 3.816872 4.370019 4.187438 11 C 3.153219 3.816927 2.975281 3.530429 2.851658 12 H 3.865666 4.370202 3.530290 3.797461 3.483416 13 H 3.311037 4.187443 2.851781 3.483804 2.341218 14 C 2.550378 3.171975 3.294937 4.256109 3.374376 15 H 3.292549 4.094398 3.768625 4.785966 3.522663 16 H 3.294032 3.650191 4.250114 5.170115 4.442501 6 7 8 9 10 6 C 0.000000 7 H 1.109373 0.000000 8 H 1.107858 1.763964 0.000000 9 C 2.550403 3.292155 3.294468 0.000000 10 H 3.172309 4.094383 3.651169 1.090489 0.000000 11 C 3.294659 3.767658 4.250188 1.332366 2.117732 12 H 4.255911 4.785022 5.170376 2.125713 2.495465 13 H 3.373819 3.521278 4.442109 2.129841 3.098339 14 C 1.547112 2.176902 2.178308 1.502454 2.195211 15 H 2.176896 2.267567 2.875102 2.148173 3.013006 16 H 2.178308 2.875497 2.273705 2.147162 2.370867 11 12 13 14 15 11 C 0.000000 12 H 1.079315 0.000000 13 H 1.080056 1.801350 0.000000 14 C 2.500530 3.498367 2.786125 0.000000 15 H 2.729988 3.780286 2.663931 1.109374 0.000000 16 H 3.361427 4.254103 3.796248 1.107858 1.763964 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): 4.5597945 3.3516231 2.2218597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1562168711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000133 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.381997365000E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.38D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.24D-07 Max=4.17D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=5.30D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=7.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.48D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000157843 0.000617622 -0.000212463 2 1 0.000009696 -0.000078148 -0.000031155 3 6 -0.000620079 0.003343408 0.000058945 4 1 -0.000118866 0.000368364 0.000019097 5 1 -0.000041732 0.000384335 0.000031647 6 6 0.000526245 -0.000018999 0.000081129 7 1 0.000068372 -0.000012351 0.000012402 8 1 0.000022660 -0.000007615 0.000040686 9 6 0.000157264 -0.000618266 -0.000212064 10 1 0.000009965 0.000077964 -0.000031172 11 6 -0.000624806 -0.003341828 0.000061280 12 1 -0.000119305 -0.000368155 0.000019410 13 1 -0.000042380 -0.000384108 0.000031875 14 6 0.000524719 0.000018014 0.000078338 15 1 0.000067775 0.000011924 0.000012089 16 1 0.000022630 0.000007839 0.000039957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343408 RMS 0.000724959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000309 at pt 69 Maximum DWI gradient std dev = 0.011047845 at pt 72 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 = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 6.43209 # OF POINTS ALONG THE PATH = 114 # 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 0.022680 1.376313 -0.431762 2 1 0 -0.104036 1.686450 -1.469587 3 6 0 1.188434 1.511148 0.198994 4 1 0 2.068376 1.929317 -0.265556 5 1 0 1.354826 1.203937 1.220944 6 6 0 -1.200891 0.774118 0.198681 7 1 0 -1.299079 1.133439 1.243774 8 1 0 -2.107727 1.137863 -0.323820 9 6 0 0.020982 -1.376387 -0.431701 10 1 0 -0.105815 -1.686514 -1.469521 11 6 0 1.186396 -1.512572 0.199390 12 1 0 2.065950 -1.931878 -0.264872 13 1 0 1.352883 -1.205435 1.221346 14 6 0 -1.202052 -0.772630 0.198293 15 1 0 -1.301411 -1.132317 1.243150 16 1 0 -2.109120 -1.134751 -0.324932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090561 0.000000 3 C 1.332297 2.117870 0.000000 4 H 2.125631 2.495605 1.079338 0.000000 5 H 2.129733 3.098395 1.080022 1.801392 0.000000 6 C 1.502405 2.195121 2.500417 3.498300 2.785939 7 H 2.147896 3.016004 2.724326 3.775083 2.654939 8 H 2.146426 2.372448 3.358177 4.250839 3.792088 9 C 2.752700 3.236326 3.177826 3.891928 3.341922 10 H 3.236412 3.372964 3.831979 4.387581 4.210318 11 C 3.177774 3.832028 3.023721 3.583387 2.907123 12 H 3.891906 4.387764 3.583243 3.861196 3.542129 13 H 3.341800 4.210312 2.907244 3.542524 2.409372 14 C 2.552428 3.167733 3.306064 4.267478 3.389727 15 H 3.294203 4.091222 3.778558 4.796380 3.537537 16 H 3.295668 3.645514 4.260181 5.181072 4.456244 6 7 8 9 10 6 C 0.000000 7 H 1.109492 0.000000 8 H 1.108002 1.763883 0.000000 9 C 2.552455 3.293783 3.296133 0.000000 10 H 3.168090 4.091208 3.646558 1.090563 0.000000 11 C 3.305767 3.777526 4.260259 1.332296 2.117860 12 H 4.267264 4.795373 5.181348 2.125629 2.495585 13 H 3.389135 3.536063 4.455828 2.129730 3.098387 14 C 1.546748 2.176131 2.177804 1.502406 2.195113 15 H 2.176125 2.265758 2.873893 2.147887 3.015820 16 H 2.177804 2.874316 2.272614 2.146420 2.372290 11 12 13 14 15 11 C 0.000000 12 H 1.079338 0.000000 13 H 1.080021 1.801396 0.000000 14 C 2.500440 3.498316 2.785974 0.000000 15 H 2.724558 3.775254 2.655390 1.109493 0.000000 16 H 3.358287 4.250909 3.792286 1.108002 1.763883 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): 4.5779708 3.2980668 2.2046639 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9786042885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000116 0.000000 0.000158 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.378009135567E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.39D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.29D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.20D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.98D-07 Max=3.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=5.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.85D-08 Max=7.97D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.43D-09 Max=1.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000205847 0.000388883 -0.000184707 2 1 0.000026912 -0.000105379 -0.000015822 3 6 -0.000592904 0.002747010 0.000027074 4 1 -0.000096211 0.000285960 0.000007309 5 1 -0.000054544 0.000349200 0.000019664 6 6 0.000435023 -0.000010768 0.000097969 7 1 0.000059666 -0.000008769 0.000011886 8 1 0.000019885 -0.000003872 0.000037123 9 6 0.000205549 -0.000389615 -0.000184463 10 1 0.000027228 0.000105160 -0.000015874 11 6 -0.000596958 -0.002745342 0.000029542 12 1 -0.000096531 -0.000285769 0.000007653 13 1 -0.000055173 -0.000348928 0.000019923 14 6 0.000433357 0.000009808 0.000094848 15 1 0.000059022 0.000008303 0.000011548 16 1 0.000019830 0.000004117 0.000036326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747010 RMS 0.000597074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000283 at pt 69 Maximum DWI gradient std dev = 0.015258491 at pt 72 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 = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 6.70007 # OF POINTS ALONG THE PATH = 115 # 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 0.023255 1.378811 -0.434142 2 1 0 -0.102554 1.674305 -1.476417 3 6 0 1.184393 1.535155 0.200041 4 1 0 2.061137 1.959011 -0.265443 5 1 0 1.350229 1.240760 1.225848 6 6 0 -1.197203 0.773960 0.199711 7 1 0 -1.292816 1.132697 1.245331 8 1 0 -2.105882 1.137605 -0.319897 9 6 0 0.021557 -1.378890 -0.434080 10 1 0 -0.104292 -1.674391 -1.476350 11 6 0 1.182318 -1.536564 0.200461 12 1 0 2.058677 -1.961554 -0.264715 13 1 0 1.348214 -1.242230 1.226275 14 6 0 -1.198380 -0.772481 0.199292 15 1 0 -1.295222 -1.131629 1.244658 16 1 0 -2.107275 -1.134460 -0.321101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090634 0.000000 3 C 1.332243 2.118043 0.000000 4 H 2.125572 2.495812 1.079357 0.000000 5 H 2.129668 3.098512 1.080023 1.801451 0.000000 6 C 1.502376 2.195059 2.500283 3.498213 2.785726 7 H 2.147847 3.019599 2.718670 3.770177 2.645325 8 H 2.145801 2.374639 3.354742 4.247556 3.787437 9 C 2.757701 3.228602 3.200930 3.915344 3.373914 10 H 3.228701 3.348697 3.843460 4.399659 4.232684 11 C 3.200868 3.843501 3.071720 3.634342 2.965323 12 H 3.915314 4.399842 3.634191 3.920566 3.602567 13 H 3.373774 4.232665 2.965444 3.602975 2.482990 14 C 2.553760 3.161582 3.317046 4.278024 3.406225 15 H 3.295309 4.086561 3.788331 4.805998 3.553449 16 H 3.296736 3.639070 4.270072 5.191178 4.470913 6 7 8 9 10 6 C 0.000000 7 H 1.109574 0.000000 8 H 1.108119 1.763814 0.000000 9 C 2.553787 3.294854 3.297238 0.000000 10 H 3.161971 4.086549 3.640202 1.090636 0.000000 11 C 3.316721 3.787214 4.270154 1.332242 2.118032 12 H 4.277790 4.804907 5.191472 2.125569 2.495788 13 H 3.405584 3.551855 4.470463 2.129665 3.098503 14 C 1.546442 2.175505 2.177509 1.502377 2.195050 15 H 2.175498 2.264327 2.873051 2.147838 3.019403 16 H 2.177509 2.873509 2.272065 2.145795 2.374462 11 12 13 14 15 11 C 0.000000 12 H 1.079357 0.000000 13 H 1.080022 1.801455 0.000000 14 C 2.500309 3.498231 2.785768 0.000000 15 H 2.718920 3.770362 2.645813 1.109575 0.000000 16 H 3.354868 4.247638 3.787663 1.108119 1.763814 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): 4.5962961 3.2476380 2.1887577 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8140221651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000095 0.000000 0.000148 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.374690443464E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.41D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.15D-06 Max=2.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.75D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.16D-07 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.82D-08 Max=8.05D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.38D-09 Max=9.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000249251 0.000210283 -0.000156782 2 1 0.000042210 -0.000125885 0.000006606 3 6 -0.000571898 0.002253125 -0.000000818 4 1 -0.000077261 0.000220895 -0.000000647 5 1 -0.000066443 0.000319778 -0.000000708 6 6 0.000358035 -0.000005076 0.000108271 7 1 0.000051962 -0.000005805 0.000011092 8 1 0.000017481 -0.000000922 0.000033685 9 6 0.000249174 -0.000211094 -0.000156680 10 1 0.000042563 0.000125635 0.000006513 11 6 -0.000575395 -0.002251359 0.000001821 12 1 -0.000077481 -0.000220716 -0.000000272 13 1 -0.000067056 -0.000319467 -0.000000407 14 6 0.000356200 0.000004124 0.000104791 15 1 0.000051262 0.000005293 0.000010730 16 1 0.000017396 0.000001191 0.000032806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253125 RMS 0.000493916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000265 at pt 70 Maximum DWI gradient std dev = 0.022370541 at pt 73 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 = 0.26796 NET REACTION COORDINATE UP TO THIS POINT = 6.96802 # OF POINTS ALONG THE PATH = 116 # 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 0.024169 1.379962 -0.436697 2 1 0 -0.099666 1.658078 -1.484053 3 6 0 1.180072 1.558801 0.201003 4 1 0 2.054196 1.986372 -0.266050 5 1 0 1.344220 1.280199 1.231511 6 6 0 -1.193616 0.773824 0.201031 7 1 0 -1.286373 1.132159 1.247091 8 1 0 -2.103968 1.137641 -0.315710 9 6 0 0.022472 -1.380049 -0.436633 10 1 0 -0.101351 -1.658193 -1.483986 11 6 0 1.177958 -1.560191 0.201455 12 1 0 2.051706 -1.988892 -0.265266 13 1 0 1.342119 -1.281631 1.231970 14 6 0 -1.194815 -0.772357 0.200569 15 1 0 -1.288876 -1.131161 1.246353 16 1 0 -2.105363 -1.134453 -0.317034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090706 0.000000 3 C 1.332200 2.118254 0.000000 4 H 2.125527 2.496083 1.079374 0.000000 5 H 2.129649 3.098691 1.080051 1.801509 0.000000 6 C 1.502365 2.195026 2.500117 3.498103 2.785484 7 H 2.148038 3.023907 2.712872 3.765459 2.634801 8 H 2.145303 2.377627 3.351014 4.244190 3.782092 9 C 2.760012 3.215933 3.222337 3.935708 3.406853 10 H 3.216047 3.316272 3.851011 4.405974 4.254145 11 C 3.222261 3.851041 3.118992 3.682997 3.025967 12 H 3.935667 4.406159 3.682835 3.975265 3.664400 13 H 3.406688 4.254106 3.026087 3.664828 2.561830 14 C 2.554312 3.153461 3.327820 4.287703 3.423818 15 H 3.295828 4.080342 3.797941 4.814822 3.570445 16 H 3.297197 3.630838 4.279727 5.200392 4.486442 6 7 8 9 10 6 C 0.000000 7 H 1.109617 0.000000 8 H 1.108208 1.763758 0.000000 9 C 2.554341 3.295329 3.297747 0.000000 10 H 3.153892 4.080334 3.632084 1.090708 0.000000 11 C 3.327460 3.796713 4.279812 1.332199 2.118241 12 H 4.287441 4.813622 5.200710 2.125523 2.496056 13 H 3.423110 3.568694 4.485946 2.129646 3.098681 14 C 1.546182 2.175034 2.177428 1.502366 2.195016 15 H 2.175027 2.263321 2.872608 2.148028 3.023695 16 H 2.177429 2.873111 2.272094 2.145297 2.377424 11 12 13 14 15 11 C 0.000000 12 H 1.079375 0.000000 13 H 1.080050 1.801513 0.000000 14 C 2.500147 3.498123 2.785531 0.000000 15 H 2.713144 3.765659 2.635334 1.109618 0.000000 16 H 3.351160 4.244287 3.782355 1.108207 1.763758 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): 4.6147045 3.2005837 2.1742320 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6639431377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000073 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.371899906308E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.43D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.97D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.11D-06 Max=2.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.54D-07 Max=4.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.13D-07 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=8.12D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=9.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000285371 0.000083496 -0.000128296 2 1 0.000055046 -0.000139185 0.000034834 3 6 -0.000554640 0.001857158 -0.000024011 4 1 -0.000062335 0.000171135 -0.000005007 5 1 -0.000076991 0.000295695 -0.000028386 6 6 0.000295968 -0.000000968 0.000111513 7 1 0.000045185 -0.000003494 0.000010028 8 1 0.000015519 0.000001170 0.000030219 9 6 0.000285450 -0.000084369 -0.000128326 10 1 0.000055429 0.000138911 0.000034696 11 6 -0.000557691 -0.001855291 -0.000021151 12 1 -0.000062469 -0.000170964 -0.000004598 13 1 -0.000077592 -0.000295349 -0.000028032 14 6 0.000293940 0.000000002 0.000107633 15 1 0.000044416 0.000002928 0.000009642 16 1 0.000015396 -0.000000876 0.000029243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857158 RMS 0.000413999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 47 Maximum DWI gradient std dev = 0.033190349 at pt 72 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 = 0.26796 NET REACTION COORDINATE UP TO THIS POINT = 7.23598 # OF POINTS ALONG THE PATH = 117 # 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 0.025420 1.379834 -0.439334 2 1 0 -0.095379 1.638126 -1.492177 3 6 0 1.175508 1.581986 0.201830 4 1 0 2.047596 2.011438 -0.267342 5 1 0 1.336854 1.321937 1.237658 6 6 0 -1.190162 0.773706 0.202603 7 1 0 -1.279880 1.131823 1.249011 8 1 0 -2.101980 1.137954 -0.311375 9 6 0 0.023728 -1.379930 -0.439271 10 1 0 -0.096995 -1.638277 -1.492112 11 6 0 1.173351 -1.583353 0.202322 12 1 0 2.045082 -2.013929 -0.266485 13 1 0 1.334651 -1.323321 1.238159 14 6 0 -1.191389 -0.772253 0.202086 15 1 0 -1.282508 -1.130915 1.248187 16 1 0 -2.103377 -1.134711 -0.312854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090774 0.000000 3 C 1.332163 2.118482 0.000000 4 H 2.125488 2.496382 1.079393 0.000000 5 H 2.129674 3.098914 1.080091 1.801552 0.000000 6 C 1.502370 2.195006 2.499942 3.497986 2.785266 7 H 2.148447 3.028778 2.707057 3.761002 2.623655 8 H 2.144927 2.381368 3.347009 4.240742 3.776100 9 C 2.759764 3.198666 3.241998 3.953097 3.440418 10 H 3.198800 3.276404 3.854711 4.406785 4.274393 11 C 3.241904 3.854729 3.165340 3.729264 3.088586 12 H 3.953041 4.406972 3.729086 4.025368 3.727202 13 H 3.440220 4.274330 3.088707 3.727659 2.645259 14 C 2.554118 3.143516 3.338359 4.296547 3.442391 15 H 3.295794 4.072648 3.807431 4.822945 3.588544 16 H 3.297076 3.620979 4.289105 5.208733 4.502709 6 7 8 9 10 6 C 0.000000 7 H 1.109624 0.000000 8 H 1.108270 1.763715 0.000000 9 C 2.554149 3.295238 3.297686 0.000000 10 H 3.144000 4.072644 3.622370 1.090776 0.000000 11 C 3.337952 3.806058 4.289195 1.332162 2.118467 12 H 4.296249 4.821603 5.209079 2.125484 2.496351 13 H 3.441596 3.586590 4.502152 2.129671 3.098902 14 C 1.545959 2.174716 2.177547 1.502371 2.194995 15 H 2.174708 2.262740 2.872549 2.148436 3.028547 16 H 2.177547 2.873107 2.272666 2.144922 2.381134 11 12 13 14 15 11 C 0.000000 12 H 1.079393 0.000000 13 H 1.080090 1.801556 0.000000 14 C 2.499976 3.498008 2.785320 0.000000 15 H 2.707356 3.761223 2.624242 1.109626 0.000000 16 H 3.347182 4.240859 3.776407 1.108269 1.763714 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): 4.6332180 3.1568482 2.1610105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5284326563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000052 0.000000 0.000119 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.369513156451E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0018 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.08D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.36D-07 Max=4.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.10D-07 Max=4.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=8.18D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=9.18D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000312447 0.000003827 -0.000100069 2 1 0.000064912 -0.000145390 0.000065275 3 6 -0.000539140 0.001552280 -0.000042010 4 1 -0.000051524 0.000134562 -0.000006364 5 1 -0.000085609 0.000275617 -0.000060102 6 6 0.000248565 0.000002078 0.000108753 7 1 0.000039369 -0.000001796 0.000008834 8 1 0.000013999 0.000002467 0.000026772 9 6 0.000312634 -0.000004740 -0.000100230 10 1 0.000065318 0.000145102 0.000065094 11 6 -0.000541851 -0.001550312 -0.000038866 12 1 -0.000051585 -0.000134393 -0.000005915 13 1 -0.000086204 -0.000275244 -0.000059690 14 6 0.000246311 -0.000003081 0.000104416 15 1 0.000038522 0.000001167 0.000008418 16 1 0.000013836 -0.000002144 0.000025684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552280 RMS 0.000354748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000253 at pt 71 Maximum DWI gradient std dev = 0.047481241 at pt 72 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 = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 7.50397 # OF POINTS ALONG THE PATH = 118 # 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 0.026982 1.378647 -0.441941 2 1 0 -0.089825 1.615196 -1.500393 3 6 0 1.170740 1.604703 0.202479 4 1 0 2.041317 2.034501 -0.269226 5 1 0 1.328290 1.365510 1.243941 6 6 0 -1.186843 0.773602 0.204365 7 1 0 -1.273469 1.131661 1.251029 8 1 0 -2.099905 1.138495 -0.307028 9 6 0 0.025297 -1.378754 -0.441880 10 1 0 -0.091355 -1.615390 -1.500333 11 6 0 1.168538 -1.606043 0.203021 12 1 0 2.038784 -2.036958 -0.268276 13 1 0 1.325970 -1.366837 1.244497 14 6 0 -1.188106 -0.772166 0.203777 15 1 0 -1.276255 -1.130866 1.250096 16 1 0 -2.101306 -1.135181 -0.308703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090835 0.000000 3 C 1.332127 2.118704 0.000000 4 H 2.125446 2.496668 1.079414 0.000000 5 H 2.129736 3.099155 1.080129 1.801563 0.000000 6 C 1.502386 2.194979 2.499787 3.497881 2.785134 7 H 2.149028 3.033998 2.701368 3.756874 2.612257 8 H 2.144650 2.385747 3.342764 4.237214 3.769558 9 C 2.757402 3.177647 3.260101 3.967928 3.474302 10 H 3.177806 3.230586 3.855055 4.402910 4.293273 11 C 3.259985 3.855059 3.210747 3.773369 3.152644 12 H 3.967854 4.403103 3.773169 4.071459 3.790566 13 H 3.474064 4.293182 3.152768 3.791065 2.732348 14 C 2.553309 3.132079 3.348681 4.304681 3.461770 15 H 3.295310 4.063701 3.816887 4.830545 3.607712 16 H 3.296466 3.609814 4.298204 5.216298 4.519545 6 7 8 9 10 6 C 0.000000 7 H 1.109602 0.000000 8 H 1.108311 1.763685 0.000000 9 C 2.553342 3.294681 3.297153 0.000000 10 H 3.132630 4.063702 3.611389 1.090837 0.000000 11 C 3.348213 3.815330 4.298298 1.332126 2.118687 12 H 4.304336 4.829022 5.216680 2.125441 2.496633 13 H 3.460864 3.605499 4.518909 2.129732 3.099142 14 C 1.545769 2.174530 2.177827 1.502388 2.194967 15 H 2.174521 2.262529 2.872809 2.149016 3.033745 16 H 2.177827 2.873439 2.273677 2.144645 2.385473 11 12 13 14 15 11 C 0.000000 12 H 1.079414 0.000000 13 H 1.080128 1.801568 0.000000 14 C 2.499825 3.497906 2.785194 0.000000 15 H 2.701699 3.757119 2.612908 1.109603 0.000000 16 H 3.342971 4.237355 3.769922 1.108309 1.763684 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): 4.6519871 3.1160155 2.1488435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4059367338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000036 0.000000 0.000101 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.367427409970E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.80D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.05D-06 Max=2.58D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.30D-07 Max=4.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.08D-07 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=8.24D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-09 Max=9.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000330429 -0.000038053 -0.000073123 2 1 0.000071617 -0.000145225 0.000093309 3 6 -0.000524636 0.001327253 -0.000055398 4 1 -0.000044390 0.000108883 -0.000005752 5 1 -0.000091841 0.000257721 -0.000091114 6 6 0.000214404 0.000004266 0.000102152 7 1 0.000034554 -0.000000632 0.000007700 8 1 0.000012878 0.000003124 0.000023513 9 6 0.000330694 0.000037125 -0.000073415 10 1 0.000072047 0.000144934 0.000093096 11 6 -0.000527110 -0.001325185 -0.000051895 12 1 -0.000044388 -0.000108708 -0.000005253 13 1 -0.000092436 -0.000257332 -0.000090646 14 6 0.000211890 -0.000005334 0.000097287 15 1 0.000033614 -0.000000071 0.000007245 16 1 0.000012673 -0.000002766 0.000022294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327253 RMS 0.000312480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000249 at pt 96 Maximum DWI gradient std dev = 0.063512865 at pt 96 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 = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 7.77199 # OF POINTS ALONG THE PATH = 119 # 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 0.028806 1.376722 -0.444414 2 1 0 -0.083213 1.590240 -1.508320 3 6 0 1.165803 1.627041 0.202920 4 1 0 2.035281 2.056058 -0.271568 5 1 0 1.318741 1.410394 1.250015 6 6 0 -1.183631 0.773508 0.206244 7 1 0 -1.267235 1.131625 1.253088 8 1 0 -2.097727 1.139195 -0.302788 9 6 0 0.027131 -1.376842 -0.444357 10 1 0 -0.084640 -1.590482 -1.508268 11 6 0 1.163553 -1.628347 0.203525 12 1 0 2.032734 -2.058473 -0.270502 13 1 0 1.316285 -1.411653 1.250639 14 6 0 -1.184938 -0.772094 0.205567 15 1 0 -1.270217 -1.130970 1.252017 16 1 0 -2.099131 -1.135791 -0.304710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090887 0.000000 3 C 1.332090 2.118900 0.000000 4 H 2.125397 2.496909 1.079438 0.000000 5 H 2.129826 3.099393 1.080155 1.801535 0.000000 6 C 1.502407 2.194927 2.499674 3.497804 2.785130 7 H 2.149722 3.039344 2.695916 3.753100 2.600961 8 H 2.144438 2.390610 3.338317 4.233599 3.762579 9 C 2.753565 3.154009 3.277019 3.980869 3.508253 10 H 3.154197 3.180722 3.852821 4.395537 4.310785 11 C 3.276876 3.852810 3.255389 3.815817 3.217635 12 H 3.980772 4.395741 3.815589 4.114532 3.854192 13 H 3.507969 4.310663 3.217767 3.854749 2.822049 14 C 2.552070 3.119589 3.358845 4.312297 3.481743 15 H 3.294519 4.053816 3.826411 4.837848 3.627843 16 H 3.295505 3.597756 4.307055 5.223251 4.536748 6 7 8 9 10 6 C 0.000000 7 H 1.109558 0.000000 8 H 1.108337 1.763668 0.000000 9 C 2.552104 3.293799 3.296287 0.000000 10 H 3.120222 4.053823 3.599560 1.090890 0.000000 11 C 3.358301 3.824625 4.307155 1.332088 2.118881 12 H 4.311892 4.836099 5.223680 2.125392 2.496869 13 H 3.480700 3.625307 4.536016 2.129822 3.099378 14 C 1.545603 2.174446 2.178218 1.502410 2.194914 15 H 2.174436 2.262597 2.873298 2.149710 3.039065 16 H 2.178219 2.874014 2.274987 2.144434 2.390286 11 12 13 14 15 11 C 0.000000 12 H 1.079438 0.000000 13 H 1.080154 1.801540 0.000000 14 C 2.499716 3.497832 2.785198 0.000000 15 H 2.696285 3.753374 2.601688 1.109559 0.000000 16 H 3.338565 4.233772 3.763015 1.108335 1.763666 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): 4.6712818 3.0774065 2.1373731 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2937279070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000026 0.000000 0.000082 Rot= 1.000000 -0.000001 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.365563370400E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.05D-07 Max=4.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=8.29D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-09 Max=9.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000340807 -0.000052984 -0.000048053 2 1 0.000075407 -0.000139912 0.000115371 3 6 -0.000511386 0.001166501 -0.000065668 4 1 -0.000040037 0.000091714 -0.000004358 5 1 -0.000095559 0.000240495 -0.000117137 6 6 0.000191094 0.000005658 0.000093981 7 1 0.000030683 0.000000101 0.000006761 8 1 0.000012085 0.000003333 0.000020599 9 6 0.000341140 0.000052068 -0.000048478 10 1 0.000075865 0.000139634 0.000115145 11 6 -0.000513708 -0.001164331 -0.000061720 12 1 -0.000039980 -0.000091529 -0.000003794 13 1 -0.000096165 -0.000240103 -0.000116622 14 6 0.000188278 -0.000006824 0.000088495 15 1 0.000029634 -0.000000888 0.000006250 16 1 0.000011841 -0.000002932 0.000019228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166501 RMS 0.000282940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000277 at pt 37 Maximum DWI gradient std dev = 0.078772009 at pt 95 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 8.04004 # OF POINTS ALONG THE PATH = 120 # 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 0.030841 1.374394 -0.446679 2 1 0 -0.075775 1.564203 -1.515669 3 6 0 1.160711 1.649139 0.203142 4 1 0 2.029371 2.076681 -0.274224 5 1 0 1.308412 1.456084 1.255601 6 6 0 -1.180476 0.773422 0.208176 7 1 0 -1.261216 1.131661 1.255143 8 1 0 -2.095425 1.139982 -0.298733 9 6 0 0.029180 -1.374528 -0.446629 10 1 0 -0.077078 -1.564496 -1.515629 11 6 0 1.158409 -1.650406 0.203824 12 1 0 2.026818 -2.079047 -0.273014 13 1 0 1.305800 -1.457269 1.256310 14 6 0 -1.181837 -0.772034 0.207389 15 1 0 -1.264439 -1.131179 1.253901 16 1 0 -2.096834 -1.136469 -0.300958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090932 0.000000 3 C 1.332051 2.119062 0.000000 4 H 2.125341 2.497090 1.079463 0.000000 5 H 2.129934 3.099613 1.080164 1.801468 0.000000 6 C 1.502428 2.194844 2.499613 3.497759 2.785264 7 H 2.150472 3.044628 2.690766 3.749665 2.590027 8 H 2.144258 2.395806 3.333698 4.229888 3.755261 9 C 2.748922 3.128898 3.293194 3.992660 3.542088 10 H 3.129117 3.128699 3.848863 4.385931 4.327032 11 C 3.293020 3.848841 3.299546 3.857238 3.283142 12 H 3.992535 4.386155 3.856972 4.155729 3.917898 13 H 3.541752 4.326882 3.283288 3.918532 2.913354 14 C 2.550597 3.106494 3.368921 4.319605 3.502085 15 H 3.293572 4.043331 3.836094 4.845072 3.648767 16 H 3.294339 3.585224 4.315707 5.229782 4.554110 6 7 8 9 10 6 C 0.000000 7 H 1.109502 0.000000 8 H 1.108357 1.763662 0.000000 9 C 2.550632 3.292739 3.295236 0.000000 10 H 3.107226 4.043343 3.587306 1.090936 0.000000 11 C 3.368285 3.834025 4.315816 1.332049 2.119039 12 H 4.319127 4.843044 5.230267 2.125334 2.497044 13 H 3.500876 3.645837 4.553263 2.129931 3.099596 14 C 1.545456 2.174429 2.178671 1.502431 2.194830 15 H 2.174418 2.262842 2.873914 2.150458 3.044320 16 H 2.178672 2.874738 2.276453 2.144255 2.395422 11 12 13 14 15 11 C 0.000000 12 H 1.079464 0.000000 13 H 1.080163 1.801474 0.000000 14 C 2.499660 3.497790 2.785340 0.000000 15 H 2.691180 3.749973 2.590843 1.109503 0.000000 16 H 3.333998 4.230099 3.755784 1.108354 1.763660 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): 4.6914313 3.0402729 2.1262310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1887259303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000023 0.000000 0.000064 Rot= 1.000000 -0.000001 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.363864009678E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.52D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=9.65D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.01D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.33D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=9.27D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000345605 -0.000050416 -0.000024948 2 1 0.000076834 -0.000130870 0.000130124 3 6 -0.000499730 0.001052498 -0.000074465 4 1 -0.000037480 0.000080748 -0.000003066 5 1 -0.000096977 0.000223206 -0.000135864 6 6 0.000175834 0.000006346 0.000085793 7 1 0.000027606 0.000000496 0.000006048 8 1 0.000011542 0.000003265 0.000018100 9 6 0.000346030 0.000049540 -0.000025509 10 1 0.000077334 0.000130621 0.000129918 11 6 -0.000501983 -0.001050230 -0.000069972 12 1 -0.000037371 -0.000080546 -0.000002419 13 1 -0.000097609 -0.000222823 -0.000135327 14 6 0.000172672 -0.000007642 0.000079572 15 1 0.000026427 -0.000001382 0.000005465 16 1 0.000011264 -0.000002811 0.000016550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052498 RMS 0.000262050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000268 at pt 41 Maximum DWI gradient std dev = 0.091288246 at pt 71 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 8.30811 # OF POINTS ALONG THE PATH = 121 # 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 0.033041 1.371951 -0.448696 2 1 0 -0.067716 1.537882 -1.522257 3 6 0 1.155468 1.671137 0.203147 4 1 0 2.023469 2.096895 -0.277064 5 1 0 1.297470 1.502146 1.260512 6 6 0 -1.177322 0.773340 0.210113 7 1 0 -1.255405 1.131719 1.257169 8 1 0 -2.092986 1.140800 -0.294891 9 6 0 0.031399 -1.372099 -0.448654 10 1 0 -0.068871 -1.538227 -1.522234 11 6 0 1.153109 -1.672360 0.203924 12 1 0 2.020916 -2.099200 -0.275678 13 1 0 1.294677 -1.503249 1.261327 14 6 0 -1.178749 -0.771983 0.209190 15 1 0 -1.258923 -1.131448 1.255716 16 1 0 -2.094399 -1.137154 -0.297490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090972 0.000000 3 C 1.332011 2.119187 0.000000 4 H 2.125278 2.497210 1.079489 0.000000 5 H 2.130053 3.099809 1.080159 1.801372 0.000000 6 C 1.502446 2.194733 2.499600 3.497743 2.785516 7 H 2.151227 3.049718 2.685934 3.746525 2.579612 8 H 2.144080 2.401212 3.328927 4.226066 3.747672 9 C 2.744051 3.103294 3.309027 4.003961 3.575678 10 H 3.103548 3.076109 3.843952 4.375209 4.342170 11 C 3.308821 3.843926 3.343498 3.898226 3.348837 12 H 4.003807 4.375466 3.897911 4.196096 3.981576 13 H 3.575288 4.341996 3.349008 3.982314 3.005397 14 C 2.549059 3.093182 3.378970 4.326789 3.522584 15 H 3.292598 4.032547 3.845994 4.852392 3.670285 16 H 3.293095 3.572578 4.324208 5.236060 4.571439 6 7 8 9 10 6 C 0.000000 7 H 1.109441 0.000000 8 H 1.108375 1.763665 0.000000 9 C 2.549095 3.291626 3.294134 0.000000 10 H 3.094032 4.032562 3.574997 1.090975 0.000000 11 C 3.378224 3.843582 4.324329 1.332009 2.119162 12 H 4.326222 4.850024 5.236617 2.125270 2.497158 13 H 3.521177 3.666878 4.570456 2.130048 3.099790 14 C 1.545323 2.174446 2.179144 1.502450 2.194718 15 H 2.174434 2.263171 2.874571 2.151214 3.049377 16 H 2.179145 2.875527 2.277956 2.144077 2.400755 11 12 13 14 15 11 C 0.000000 12 H 1.079490 0.000000 13 H 1.080158 1.801379 0.000000 14 C 2.499653 3.497778 2.785602 0.000000 15 H 2.686401 3.746872 2.580530 1.109442 0.000000 16 H 3.329289 4.226325 3.748302 1.108373 1.763662 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): 4.7127517 3.0039649 2.1151116 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0881791782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000026 0.000000 0.000049 Rot= 1.000000 -0.000001 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.362291254355E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=9.58D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.00D-06 Max=2.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.34D-07 Max=4.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=9.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000346468 -0.000037208 -0.000003714 2 1 0.000076497 -0.000119395 0.000138113 3 6 -0.000489419 0.000968937 -0.000082818 4 1 -0.000035945 0.000073932 -0.000002280 5 1 -0.000096496 0.000205764 -0.000147125 6 6 0.000166023 0.000006492 0.000078283 7 1 0.000025130 0.000000641 0.000005525 8 1 0.000011169 0.000003039 0.000015992 9 6 0.000347029 0.000036398 -0.000004416 10 1 0.000077056 0.000119188 0.000137967 11 6 -0.000491670 -0.000966562 -0.000077666 12 1 -0.000035784 -0.000073708 -0.000001531 13 1 -0.000097172 -0.000205403 -0.000146593 14 6 0.000162455 -0.000007951 0.000071182 15 1 0.000023796 -0.000001643 0.000004850 16 1 0.000010863 -0.000002522 0.000014231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968937 RMS 0.000246473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000250 at pt 43 Maximum DWI gradient std dev = 0.100389338 at pt 71 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 8.57619 # OF POINTS ALONG THE PATH = 122 # 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 0.035371 1.369615 -0.450448 2 1 0 -0.059202 1.511883 -1.527998 3 6 0 1.150069 1.693146 0.202943 4 1 0 2.017470 2.117108 -0.279991 5 1 0 1.286040 1.548229 1.264649 6 6 0 -1.174120 0.773258 0.212024 7 1 0 -1.249771 1.131759 1.259155 8 1 0 -2.090399 1.141606 -0.291264 9 6 0 0.033752 -1.369776 -0.450417 10 1 0 -0.060178 -1.512279 -1.527997 11 6 0 1.147647 -1.694319 0.203836 12 1 0 2.014925 -2.119340 -0.278390 13 1 0 1.283036 -1.549246 1.265595 14 6 0 -1.175625 -0.771939 0.210936 15 1 0 -1.253647 -1.131745 1.257445 16 1 0 -2.091815 -1.137797 -0.294319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091008 0.000000 3 C 1.331970 2.119280 0.000000 4 H 2.125211 2.497276 1.079516 0.000000 5 H 2.130172 3.099980 1.080144 1.801258 0.000000 6 C 1.502457 2.194603 2.499626 3.497750 2.785854 7 H 2.151954 3.054532 2.681412 3.743628 2.569788 8 H 2.143880 2.406735 3.324014 4.222122 3.739859 9 C 2.739391 3.077950 3.324836 4.015289 3.608937 10 H 3.078239 3.024162 3.838698 4.364241 4.356361 11 C 3.324596 3.838680 3.387467 3.939246 3.414468 12 H 4.015102 4.364550 3.938871 4.236449 4.045158 13 H 3.608493 4.356177 3.414677 4.046033 3.097476 14 C 2.547585 3.079956 3.389036 4.333989 3.543062 15 H 3.291696 4.021711 3.856143 4.859935 3.692197 16 H 3.291870 3.560096 4.332589 5.242217 4.588575 6 7 8 9 10 6 C 0.000000 7 H 1.109382 0.000000 8 H 1.108398 1.763675 0.000000 9 C 2.547622 3.290553 3.293082 0.000000 10 H 3.080944 4.021726 3.562922 1.091013 0.000000 11 C 3.388157 3.853314 4.332729 1.331968 2.119251 12 H 4.333317 4.857152 5.242863 2.125202 2.497217 13 H 3.541420 3.688216 4.587435 2.130168 3.099959 14 C 1.545199 2.174472 2.179603 1.502461 2.194586 15 H 2.174458 2.263507 2.875201 2.151940 3.054155 16 H 2.179606 2.876318 2.279406 2.143879 2.406189 11 12 13 14 15 11 C 0.000000 12 H 1.079516 0.000000 13 H 1.080143 1.801266 0.000000 14 C 2.499686 3.497791 2.785952 0.000000 15 H 2.681939 3.744021 2.570823 1.109383 0.000000 16 H 3.324453 4.222439 3.740620 1.108394 1.763671 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): 4.7355010 2.9680067 2.1037986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9899632541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000034 0.000000 0.000037 Rot= 1.000000 -0.000001 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.360821777693E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.57D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=9.50D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.98D-06 Max=2.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.84D-08 Max=4.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.71D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=9.08D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000344385 -0.000017907 0.000015695 2 1 0.000074892 -0.000106530 0.000140739 3 6 -0.000479654 0.000902870 -0.000091003 4 1 -0.000034953 0.000069610 -0.000002039 5 1 -0.000094544 0.000188372 -0.000152055 6 6 0.000159557 0.000006279 0.000071584 7 1 0.000023086 0.000000605 0.000005132 8 1 0.000010895 0.000002735 0.000014220 9 6 0.000345157 0.000017196 0.000014849 10 1 0.000075536 0.000106377 0.000140700 11 6 -0.000481969 -0.000900382 -0.000085057 12 1 -0.000034734 -0.000069360 -0.000001160 13 1 -0.000095289 -0.000188042 -0.000151567 14 6 0.000155511 -0.000007938 0.000063419 15 1 0.000021562 -0.000001743 0.000004342 16 1 0.000010564 -0.000002142 0.000012203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902870 RMS 0.000233796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 47 Maximum DWI gradient std dev = 0.106463859 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 8.84426 # OF POINTS ALONG THE PATH = 123 # 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 0.037802 1.367539 -0.451936 2 1 0 -0.050358 1.486636 -1.532870 3 6 0 1.144509 1.715237 0.202542 4 1 0 2.011295 2.137604 -0.282943 5 1 0 1.274212 1.594064 1.267979 6 6 0 -1.170828 0.773176 0.213895 7 1 0 -1.244269 1.131746 1.261103 8 1 0 -2.087658 1.142373 -0.287827 9 6 0 0.036215 -1.367712 -0.451918 10 1 0 -0.051116 -1.487078 -1.532896 11 6 0 1.142018 -1.716353 0.203579 12 1 0 2.008768 -2.139748 -0.281078 13 1 0 1.270961 -1.594994 1.269086 14 6 0 -1.172429 -0.771902 0.212603 15 1 0 -1.248584 -1.132047 1.259077 16 1 0 -2.089076 -1.138367 -0.291444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091043 0.000000 3 C 1.331929 2.119344 0.000000 4 H 2.125144 2.497297 1.079541 0.000000 5 H 2.130289 3.100127 1.080122 1.801135 0.000000 6 C 1.502459 2.194462 2.499678 3.497774 2.786247 7 H 2.152627 3.059028 2.677176 3.740926 2.560573 8 H 2.143644 2.412310 3.318966 4.218048 3.731854 9 C 2.735251 3.053401 3.340839 4.027001 3.641813 10 H 3.053722 2.973715 3.833547 4.353647 4.369764 11 C 3.340566 3.833557 3.431591 3.980620 3.479840 12 H 4.026780 4.354038 3.980168 4.277353 4.108589 13 H 3.641318 4.369587 3.480106 4.109645 3.189060 14 C 2.546267 3.067037 3.399141 4.341301 3.563379 15 H 3.290939 4.011012 3.866546 4.867777 3.714332 16 H 3.290734 3.547978 4.340869 5.248343 4.605398 6 7 8 9 10 6 C 0.000000 7 H 1.109329 0.000000 8 H 1.108427 1.763690 0.000000 9 C 2.546303 3.289585 3.292156 0.000000 10 H 3.068188 4.011020 3.551298 1.091049 0.000000 11 C 3.398105 3.863210 4.341038 1.331926 2.119311 12 H 4.340501 4.864488 5.249102 2.125134 2.497228 13 H 3.561459 3.709658 4.604073 2.130285 3.100103 14 C 1.545079 2.174486 2.180029 1.502464 2.194444 15 H 2.174471 2.263798 2.875751 2.152615 3.058609 16 H 2.180032 2.877067 2.280743 2.143645 2.411656 11 12 13 14 15 11 C 0.000000 12 H 1.079542 0.000000 13 H 1.080121 1.801146 0.000000 14 C 2.499747 3.497819 2.786359 0.000000 15 H 2.677773 3.741374 2.561743 1.109330 0.000000 16 H 3.319500 4.218436 3.732776 1.108423 1.763684 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): 4.7598638 2.9320976 2.0921595 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8925894396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000044 0.000000 0.000027 Rot= 1.000000 -0.000001 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.359442707234E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=9.41D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=2.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.60D-08 Max=4.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.69D-08 Max=8.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=8.94D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000339902 0.000004416 0.000033213 2 1 0.000072391 -0.000093100 0.000139496 3 6 -0.000469521 0.000845362 -0.000098827 4 1 -0.000034236 0.000066563 -0.000002211 5 1 -0.000091505 0.000171271 -0.000152228 6 6 0.000154909 0.000005874 0.000065638 7 1 0.000021348 0.000000439 0.000004820 8 1 0.000010659 0.000002401 0.000012729 9 6 0.000340993 -0.000004996 0.000032213 10 1 0.000073152 0.000093011 0.000139623 11 6 -0.000471973 -0.000842746 -0.000091914 12 1 -0.000033949 -0.000066283 -0.000001171 13 1 -0.000092352 -0.000170977 -0.000151826 14 6 0.000150288 -0.000007773 0.000056162 15 1 0.000019588 -0.000001746 0.000003888 16 1 0.000010306 -0.000001714 0.000010396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845362 RMS 0.000222463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 47 Maximum DWI gradient std dev = 0.110374420 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.11233 # OF POINTS ALONG THE PATH = 124 # 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 0.040313 1.365824 -0.453170 2 1 0 -0.041277 1.462426 -1.536897 3 6 0 1.138783 1.737444 0.201957 4 1 0 2.004887 2.158556 -0.285888 5 1 0 1.262055 1.639459 1.270512 6 6 0 -1.167416 0.773089 0.215721 7 1 0 -1.238853 1.131655 1.263022 8 1 0 -2.084765 1.143087 -0.284546 9 6 0 0.038769 -1.366007 -0.453169 10 1 0 -0.041764 -1.462903 -1.536955 11 6 0 1.136215 -1.738497 0.203171 12 1 0 2.002392 -2.160593 -0.283694 13 1 0 1.258509 -1.640301 1.271819 14 6 0 -1.169135 -0.771871 0.214176 15 1 0 -1.243711 -1.132343 1.260604 16 1 0 -2.086181 -1.138837 -0.288861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091079 0.000000 3 C 1.331889 2.119384 0.000000 4 H 2.125078 2.497279 1.079566 0.000000 5 H 2.130401 3.100251 1.080096 1.801012 0.000000 6 C 1.502452 2.194321 2.499745 3.497805 2.786667 7 H 2.153234 3.063192 2.673199 3.738381 2.551952 8 H 2.143363 2.417892 3.313791 4.213838 3.723680 9 C 2.731831 3.030001 3.357175 4.039325 3.674279 10 H 3.030351 2.925330 3.828802 4.343837 4.382519 11 C 3.356872 3.828869 3.475942 4.022536 3.544804 12 H 4.039070 4.344349 4.021985 4.319151 4.171817 13 H 3.673742 4.382379 3.545152 4.173111 3.279763 14 C 2.545163 3.054571 3.409296 4.348779 3.583440 15 H 3.290377 4.000586 3.877201 4.875966 3.736555 16 H 3.289726 3.536353 4.349055 5.254488 4.621823 6 7 8 9 10 6 C 0.000000 7 H 1.109285 0.000000 8 H 1.108465 1.763708 0.000000 9 C 2.545197 3.288760 3.291410 0.000000 10 H 3.055917 4.000578 3.540278 1.091085 0.000000 11 C 3.408070 3.873242 4.349265 1.331886 2.119346 12 H 4.347826 4.872052 5.255393 2.125066 2.497200 13 H 3.581188 3.731037 4.620282 2.130396 3.100225 14 C 1.544962 2.174477 2.180405 1.502458 2.194300 15 H 2.174460 2.264005 2.876186 2.153223 3.062725 16 H 2.180411 2.877749 2.281929 2.143365 2.417105 11 12 13 14 15 11 C 0.000000 12 H 1.079568 0.000000 13 H 1.080095 1.801024 0.000000 14 C 2.499825 3.497857 2.786796 0.000000 15 H 2.673879 3.738895 2.553282 1.109285 0.000000 16 H 3.314441 4.214313 3.724800 1.108460 1.763701 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): 4.7859578 2.8960801 2.0801280 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7951004524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000056 0.000000 0.000020 Rot= 1.000000 -0.000002 0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.358147805408E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.64D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=9.32D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=2.35D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.43D-08 Max=4.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.67D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=8.79D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000333406 0.000027532 0.000048709 2 1 0.000069282 -0.000079769 0.000135672 3 6 -0.000458343 0.000791006 -0.000105965 4 1 -0.000033658 0.000063973 -0.000002632 5 1 -0.000087708 0.000154659 -0.000149144 6 6 0.000151050 0.000005394 0.000060391 7 1 0.000019841 0.000000186 0.000004561 8 1 0.000010423 0.000002072 0.000011486 9 6 0.000334956 -0.000027949 0.000047541 10 1 0.000070206 0.000079754 0.000136035 11 6 -0.000461017 -0.000788231 -0.000097860 12 1 -0.000033284 -0.000063658 -0.000001393 13 1 -0.000088699 -0.000154407 -0.000148881 14 6 0.000145716 -0.000007590 0.000049271 15 1 0.000017784 -0.000001702 0.000003451 16 1 0.000010046 -0.000001269 0.000008758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791006 RMS 0.000211582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000216 at pt 13 Maximum DWI gradient std dev = 0.113002414 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.38040 # OF POINTS ALONG THE PATH = 125 # 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 0.042890 1.364527 -0.454166 2 1 0 -0.032027 1.439419 -1.540126 3 6 0 1.132892 1.759776 0.201196 4 1 0 1.998207 2.180052 -0.288817 5 1 0 1.249616 1.684282 1.272283 6 6 0 -1.163865 0.772997 0.217508 7 1 0 -1.233472 1.131461 1.264931 8 1 0 -2.081723 1.143745 -0.281373 9 6 0 0.041403 -1.364714 -0.454185 10 1 0 -0.032171 -1.439915 -1.540224 11 6 0 1.130234 -1.760757 0.202635 12 1 0 1.995763 -2.181957 -0.286210 13 1 0 1.245711 -1.685040 1.273840 14 6 0 -1.165729 -0.771847 0.215645 15 1 0 -1.239012 -1.132636 1.262018 16 1 0 -2.083130 -1.139190 -0.286569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091114 0.000000 3 C 1.331850 2.119402 0.000000 4 H 2.125015 2.497231 1.079591 0.000000 5 H 2.130506 3.100356 1.080070 1.800891 0.000000 6 C 1.502434 2.194186 2.499817 3.497837 2.787092 7 H 2.153767 3.067026 2.669455 3.735964 2.543893 8 H 2.143031 2.423455 3.308491 4.209491 3.715353 9 C 2.729241 3.007960 3.373916 4.052381 3.706325 10 H 3.008330 2.879333 3.824648 4.335044 4.394744 11 C 3.373589 3.824812 3.520534 4.065080 3.609251 12 H 4.052095 4.335735 4.064402 4.362010 4.234789 13 H 3.705757 4.394685 3.609716 4.236400 3.369324 14 C 2.544307 3.042648 3.419499 4.356452 3.603185 15 H 3.290042 3.990525 3.888099 4.884524 3.758777 16 H 3.288867 3.525287 4.357145 5.260673 4.637802 6 7 8 9 10 6 C 0.000000 7 H 1.109250 0.000000 8 H 1.108513 1.763728 0.000000 9 C 2.544337 3.288093 3.290880 0.000000 10 H 3.044229 3.990487 3.529967 1.091123 0.000000 11 C 3.418043 3.883362 4.357415 1.331846 2.119358 12 H 4.355311 4.879830 5.261769 2.125000 2.497137 13 H 3.600533 3.752213 4.636003 2.130501 3.100326 14 C 1.544846 2.174436 2.180726 1.502441 2.194161 15 H 2.174416 2.264105 2.876478 2.153758 3.066504 16 H 2.180734 2.878355 2.282941 2.143035 2.422503 11 12 13 14 15 11 C 0.000000 12 H 1.079592 0.000000 13 H 1.080069 1.800906 0.000000 14 C 2.499911 3.497899 2.787245 0.000000 15 H 2.670235 3.736557 2.545415 1.109250 0.000000 16 H 3.309286 4.210076 3.716721 1.108506 1.763718 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): 4.8138465 2.8599040 2.0676871 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6969579926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000069 0.000000 0.000014 Rot= 1.000000 -0.000002 0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.356934487037E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=9.23D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.05D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.36D-07 Max=4.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=3.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.65D-08 Max=8.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.12D-09 Max=8.64D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000325280 0.000049767 0.000062081 2 1 0.000065793 -0.000067052 0.000130292 3 6 -0.000445814 0.000737003 -0.000112182 4 1 -0.000033141 0.000061341 -0.000003172 5 1 -0.000083430 0.000138698 -0.000144046 6 6 0.000147338 0.000004910 0.000055861 7 1 0.000018529 -0.000000127 0.000004339 8 1 0.000010163 0.000001775 0.000010479 9 6 0.000327487 -0.000049981 0.000060722 10 1 0.000066941 0.000067122 0.000130990 11 6 -0.000448824 -0.000734022 -0.000102580 12 1 -0.000032651 -0.000060986 -0.000001677 13 1 -0.000084620 -0.000138489 -0.000143996 14 6 0.000141103 -0.000007476 0.000042641 15 1 0.000016089 -0.000001656 0.000003005 16 1 0.000009759 -0.000000826 0.000007241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737003 RMS 0.000200733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000206 at pt 13 Maximum DWI gradient std dev = 0.115096123 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.64847 # OF POINTS ALONG THE PATH = 126 # 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 0.045518 1.363669 -0.454941 2 1 0 -0.022658 1.417685 -1.542619 3 6 0 1.126835 1.782223 0.200266 4 1 0 1.991235 2.202113 -0.291741 5 1 0 1.236935 1.728451 1.273337 6 6 0 -1.160158 0.772896 0.219270 7 1 0 -1.228074 1.131140 1.266853 8 1 0 -2.078538 1.144353 -0.278250 9 6 0 0.044112 -1.363854 -0.454984 10 1 0 -0.022356 -1.418175 -1.542764 11 6 0 1.124073 -1.783121 0.201990 12 1 0 1.988869 -2.203855 -0.288605 13 1 0 1.232579 -1.729132 1.275212 14 6 0 -1.162204 -0.771832 0.216999 15 1 0 -1.234486 -1.132936 1.263306 16 1 0 -2.079928 -1.139410 -0.284579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091151 0.000000 3 C 1.331814 2.119403 0.000000 4 H 2.124956 2.497156 1.079614 0.000000 5 H 2.130606 3.100445 1.080044 1.800776 0.000000 6 C 1.502407 2.194062 2.499887 3.497867 2.787507 7 H 2.154224 3.070549 2.665916 3.733651 2.536353 8 H 2.142647 2.428988 3.303070 4.205008 3.706879 9 C 2.727524 2.987368 3.391083 4.066210 3.737950 10 H 2.987746 2.835860 3.821170 4.327366 4.406529 11 C 3.390741 3.821494 3.565346 4.108264 3.673100 12 H 4.065895 4.328319 4.107422 4.405970 4.297452 13 H 3.737374 4.406615 3.673732 4.299488 3.457587 14 C 2.543711 3.031305 3.429749 4.364327 3.622587 15 H 3.289958 3.980881 3.899236 4.893466 3.780947 16 H 3.288153 3.514791 4.365128 5.266897 4.653312 6 7 8 9 10 6 C 0.000000 7 H 1.109226 0.000000 8 H 1.108570 1.763748 0.000000 9 C 2.543735 3.287579 3.290590 0.000000 10 H 3.033175 3.980793 3.520431 1.091161 0.000000 11 C 3.428007 3.893513 4.365484 1.331809 2.119352 12 H 4.362952 4.887776 5.268244 2.124938 2.497045 13 H 3.619441 3.773068 4.651200 2.130601 3.100411 14 C 1.544732 2.174359 2.180987 1.502415 2.194033 15 H 2.174336 2.264088 2.876607 2.154219 3.069960 16 H 2.180999 2.878888 2.283772 2.142652 2.427826 11 12 13 14 15 11 C 0.000000 12 H 1.079616 0.000000 13 H 1.080044 1.800794 0.000000 14 C 2.499999 3.497940 2.787692 0.000000 15 H 2.666821 3.734342 2.538110 1.109225 0.000000 16 H 3.304048 4.205730 3.708561 1.108562 1.763736 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): 4.8435548 2.8235939 2.0548547 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5979464300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000082 0.000000 0.000009 Rot= 1.000000 -0.000003 0.000092 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.355801780644E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.70D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.13D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.62D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=8.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000315926 0.000069955 0.000073328 2 1 0.000062108 -0.000055307 0.000124144 3 6 -0.000431940 0.000682240 -0.000117422 4 1 -0.000032640 0.000058409 -0.000003741 5 1 -0.000078891 0.000123514 -0.000137889 6 6 0.000143426 0.000004448 0.000052131 7 1 0.000017400 -0.000000486 0.000004152 8 1 0.000009871 0.000001531 0.000009713 9 6 0.000319066 -0.000069919 0.000071738 10 1 0.000063564 0.000055471 0.000125316 11 6 -0.000435446 -0.000678975 -0.000105894 12 1 -0.000031993 -0.000058009 -0.000001916 13 1 -0.000080359 -0.000123345 -0.000138158 14 6 0.000136018 -0.000007491 0.000036161 15 1 0.000014455 -0.000001645 0.000002530 16 1 0.000009436 -0.000000392 0.000005805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682240 RMS 0.000189785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000201 at pt 11 Maximum DWI gradient std dev = 0.117242983 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 9.91654 # OF POINTS ALONG THE PATH = 127 # 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 0.048190 1.363248 -0.455512 2 1 0 -0.013209 1.397226 -1.544441 3 6 0 1.120615 1.804766 0.199166 4 1 0 1.983959 2.224723 -0.294687 5 1 0 1.224040 1.771928 1.273720 6 6 0 -1.156284 0.772783 0.221030 7 1 0 -1.222594 1.130663 1.268826 8 1 0 -2.075218 1.144930 -0.275101 9 6 0 0.046898 -1.363420 -0.455587 10 1 0 -0.012313 -1.397672 -1.544642 11 6 0 1.117729 -1.805567 0.201262 12 1 0 1.981708 -2.226254 -0.290859 13 1 0 1.219107 -1.772546 1.276006 14 6 0 -1.158567 -0.771830 0.218225 15 1 0 -1.230148 -1.133272 1.264448 16 1 0 -2.076577 -1.139483 -0.282919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091188 0.000000 3 C 1.331780 2.119389 0.000000 4 H 2.124901 2.497061 1.079637 0.000000 5 H 2.130701 3.100519 1.080019 1.800666 0.000000 6 C 1.502370 2.193955 2.499948 3.497888 2.787901 7 H 2.154607 3.073783 2.662559 3.731423 2.529281 8 H 2.142212 2.434494 3.297524 4.200387 3.698253 9 C 2.726668 2.968229 3.408661 4.080792 3.769161 10 H 2.968593 2.794898 3.818376 4.320791 4.417929 11 C 3.408321 3.818950 3.610334 4.152054 3.736300 12 H 4.080457 4.322126 4.150991 4.450980 4.359751 13 H 3.768608 4.418255 3.737170 4.362365 3.544477 14 C 2.543372 3.020536 3.440041 4.372399 3.641647 15 H 3.290140 3.971677 3.910624 4.902807 3.803066 16 H 3.287565 3.504828 4.372990 5.273137 4.668352 6 7 8 9 10 6 C 0.000000 7 H 1.109212 0.000000 8 H 1.108638 1.763769 0.000000 9 C 2.543388 3.287196 3.290558 0.000000 10 H 3.022771 3.971507 3.511715 1.091201 0.000000 11 C 3.437938 3.903620 4.373473 1.331774 2.119328 12 H 4.370727 4.895821 5.274826 2.124879 2.496926 13 H 3.637878 3.793491 4.665852 2.130697 3.100481 14 C 1.544618 2.174245 2.181190 1.502380 2.193918 15 H 2.174218 2.263952 2.876554 2.154608 3.073112 16 H 2.181208 2.879369 2.284427 2.142220 2.433062 11 12 13 14 15 11 C 0.000000 12 H 1.079639 0.000000 13 H 1.080020 1.800688 0.000000 14 C 2.500084 3.497977 2.788129 0.000000 15 H 2.663620 3.732239 2.531334 1.109210 0.000000 16 H 3.298740 4.201287 3.700344 1.108628 1.763754 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): 4.8750825 2.7872226 2.0416717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4980891926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000095 0.000000 0.000005 Rot= 1.000000 -0.000004 0.000095 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.354749112978E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.74D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.03D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=4.03D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.60D-08 Max=8.28D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.08D-09 Max=8.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000305723 0.000087423 0.000082571 2 1 0.000058358 -0.000044723 0.000117789 3 6 -0.000416915 0.000626590 -0.000121797 4 1 -0.000032129 0.000055083 -0.000004297 5 1 -0.000074257 0.000109194 -0.000131360 6 6 0.000139179 0.000003998 0.000049332 7 1 0.000016463 -0.000000892 0.000004003 8 1 0.000009556 0.000001356 0.000009207 9 6 0.000310193 -0.000087077 0.000080688 10 1 0.000060241 0.000044993 0.000119646 11 6 -0.000421155 -0.000622921 -0.000107729 12 1 -0.000031263 -0.000054629 -0.000002033 13 1 -0.000076115 -0.000109057 -0.000132107 14 6 0.000130206 -0.000007669 0.000029688 15 1 0.000012838 -0.000001703 0.000001999 16 1 0.000009078 0.000000035 0.000004400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626590 RMS 0.000178775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 13 Maximum DWI gradient std dev = 0.119906296 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.18461 # OF POINTS ALONG THE PATH = 128 # 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 0.050895 1.363242 -0.455898 2 1 0 -0.003716 1.377993 -1.545655 3 6 0 1.114239 1.827378 0.197886 4 1 0 1.976372 2.247837 -0.297700 5 1 0 1.210963 1.814700 1.273468 6 6 0 -1.152234 0.772653 0.222825 7 1 0 -1.216954 1.129990 1.270901 8 1 0 -2.071772 1.145507 -0.271824 9 6 0 0.049767 -1.363385 -0.456011 10 1 0 -0.002007 -1.378337 -1.545922 11 6 0 1.111197 -1.828063 0.200478 12 1 0 1.974294 -2.249093 -0.292945 13 1 0 1.205264 -1.815278 1.276296 14 6 0 -1.154828 -0.771846 0.219301 15 1 0 -1.226040 -1.133687 1.265406 16 1 0 -2.073078 -1.139387 -0.281649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091224 0.000000 3 C 1.331750 2.119364 0.000000 4 H 2.124852 2.496952 1.079659 0.000000 5 H 2.130793 3.100583 1.079997 1.800562 0.000000 6 C 1.502324 2.193866 2.499994 3.497898 2.788264 7 H 2.154920 3.076758 2.659356 3.729265 2.522621 8 H 2.141730 2.439990 3.291845 4.195625 3.689458 9 C 2.726627 2.950480 3.426609 4.096070 3.799960 10 H 2.950798 2.756330 3.816213 4.315226 4.428966 11 C 3.426296 3.817173 3.655444 4.196388 3.798813 12 H 4.095727 4.317123 4.195024 4.496933 4.421621 13 H 3.799481 4.429675 3.800027 4.425040 3.629984 14 C 2.543278 3.010305 3.450375 4.380660 3.660390 15 H 3.290609 3.962912 3.922297 4.912580 3.825185 16 H 3.287062 3.495307 4.380713 5.279355 4.682942 6 7 8 9 10 6 C 0.000000 7 H 1.109208 0.000000 8 H 1.108715 1.763791 0.000000 9 C 2.543282 3.286902 3.290805 0.000000 10 H 3.013013 3.962612 3.503862 1.091243 0.000000 11 C 3.447803 3.913588 4.381380 1.331743 2.119291 12 H 4.378601 4.903864 5.281516 2.124823 2.496784 13 H 3.655815 3.813367 4.679946 2.130791 3.100538 14 C 1.544505 2.174098 2.181338 1.502336 2.193819 15 H 2.174064 2.263702 2.876294 2.154930 3.075984 16 H 2.181363 2.879832 2.284916 2.141740 2.438201 11 12 13 14 15 11 C 0.000000 12 H 1.079661 0.000000 13 H 1.079998 1.800590 0.000000 14 C 2.500164 3.498008 2.788552 0.000000 15 H 2.660622 3.730245 2.525059 1.109205 0.000000 16 H 3.293377 4.196761 3.692093 1.108703 1.763770 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): 4.9084158 2.7508887 2.0281919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3975720099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000107 0.000000 0.000001 Rot= 1.000000 -0.000006 0.000097 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.353775685208E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.78D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.93D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.26D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.35D-07 Max=4.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=4.07D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.57D-08 Max=8.20D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=8.22D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000294944 0.000101943 0.000090023 2 1 0.000054613 -0.000035342 0.000111568 3 6 -0.000400989 0.000570429 -0.000125555 4 1 -0.000031601 0.000051381 -0.000004837 5 1 -0.000069621 0.000095779 -0.000124889 6 6 0.000134630 0.000003509 0.000047664 7 1 0.000015747 -0.000001370 0.000003896 8 1 0.000009233 0.000001257 0.000009009 9 6 0.000301333 -0.000101212 0.000087753 10 1 0.000057101 0.000035734 0.000114435 11 6 -0.000406317 -0.000566170 -0.000108045 12 1 -0.000030425 -0.000050859 -0.000001975 13 1 -0.000072033 -0.000095658 -0.000126369 14 6 0.000123505 -0.000008035 0.000022979 15 1 0.000011184 -0.000001862 0.000001375 16 1 0.000008697 0.000000474 0.000002966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570429 RMS 0.000167818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 13 Maximum DWI gradient std dev = 0.123454807 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.45268 # OF POINTS ALONG THE PATH = 129 # 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 0.053620 1.363622 -0.456111 2 1 0 0.005771 1.359914 -1.546315 3 6 0 1.107714 1.850035 0.196403 4 1 0 1.968468 2.271401 -0.300849 5 1 0 1.197745 1.856774 1.272599 6 6 0 -1.147992 0.772496 0.224708 7 1 0 -1.211041 1.129055 1.273156 8 1 0 -2.068213 1.146132 -0.268272 9 6 0 0.052736 -1.363709 -0.456275 10 1 0 0.008627 -1.360063 -1.546662 11 6 0 1.104472 -1.850576 0.199676 12 1 0 1.966650 -2.272285 -0.294819 13 1 0 1.190995 -1.857353 1.276163 14 6 0 -1.151010 -0.771888 0.220191 15 1 0 -1.222243 -1.134254 1.266116 16 1 0 -2.069432 -1.139086 -0.280877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091259 0.000000 3 C 1.331723 2.119331 0.000000 4 H 2.124808 2.496833 1.079679 0.000000 5 H 2.130883 3.100637 1.079976 1.800463 0.000000 6 C 1.502271 2.193798 2.500020 3.497892 2.788587 7 H 2.155170 3.079504 2.656282 3.727161 2.516312 8 H 2.141206 2.445507 3.286018 4.190714 3.680459 9 C 2.727331 2.934027 3.444868 4.111960 3.830347 10 H 2.934244 2.719979 3.814577 4.310518 4.439626 11 C 3.444622 3.816134 3.700613 4.241192 3.860609 12 H 4.111632 4.313254 4.239409 4.543691 4.482983 13 H 3.830023 4.440940 3.862323 4.487543 3.714134 14 C 2.543408 3.000544 3.460762 4.389104 3.678869 15 H 3.291396 3.954575 3.934332 4.922856 3.847419 16 H 3.286581 3.486088 4.388269 5.285496 4.697118 6 7 8 9 10 6 C 0.000000 7 H 1.109213 0.000000 8 H 1.108801 1.763813 0.000000 9 C 2.543394 3.286630 3.291362 0.000000 10 H 3.003885 3.954071 3.496935 1.091285 0.000000 11 C 3.457561 3.923285 4.389210 1.331714 2.119240 12 H 4.386524 4.911760 5.288326 2.124770 2.496620 13 H 3.673217 3.832548 4.693467 2.130883 3.100586 14 C 1.544393 2.173919 2.181434 1.502285 2.193736 15 H 2.173877 2.263348 2.875791 2.155192 3.078596 16 H 2.181471 2.880334 2.285253 2.141218 2.443230 11 12 13 14 15 11 C 0.000000 12 H 1.079683 0.000000 13 H 1.079979 1.800498 0.000000 14 C 2.500238 3.498033 2.788960 0.000000 15 H 2.657822 3.728361 2.519264 1.109208 0.000000 16 H 3.287981 4.192171 3.683839 1.108785 1.763786 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): 4.9435348 2.7147015 2.0144746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2966770455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000119 0.000000 -0.000002 Rot= 1.000000 -0.000008 0.000100 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.352880205281E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.81D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.85D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.34D-07 Max=4.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.42D-08 Max=4.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.53D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=8.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000283670 0.000113621 0.000095960 2 1 0.000050878 -0.000027105 0.000105593 3 6 -0.000384342 0.000514369 -0.000129065 4 1 -0.000031074 0.000047369 -0.000005395 5 1 -0.000065007 0.000083266 -0.000118662 6 6 0.000129942 0.000002898 0.000047456 7 1 0.000015309 -0.000001974 0.000003826 8 1 0.000008944 0.000001240 0.000009208 9 6 0.000292903 -0.000112396 0.000093150 10 1 0.000054241 0.000027634 0.000110013 11 6 -0.000391318 -0.000509221 -0.000106751 12 1 -0.000029441 -0.000046765 -0.000001690 13 1 -0.000068230 -0.000083131 -0.000121302 14 6 0.000115779 -0.000008623 0.000015657 15 1 0.000009417 -0.000002152 0.000000584 16 1 0.000008327 0.000000969 0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514369 RMS 0.000157058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 9 Maximum DWI gradient std dev = 0.128181277 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.72075 # OF POINTS ALONG THE PATH = 130 # 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 0.056346 1.364358 -0.456164 2 1 0 0.015171 1.342919 -1.546468 3 6 0 1.101054 1.872708 0.194675 4 1 0 1.960236 2.295366 -0.304239 5 1 0 1.184457 1.898152 1.271107 6 6 0 -1.143534 0.772297 0.226762 7 1 0 -1.204686 1.127751 1.275712 8 1 0 -2.064554 1.146877 -0.264216 9 6 0 0.055828 -1.364344 -0.456394 10 1 0 0.019696 -1.342721 -1.546910 11 6 0 1.097544 -1.873066 0.198910 12 1 0 1.958814 -2.295727 -0.296397 13 1 0 1.176214 -1.898804 1.275696 14 6 0 -1.147149 -0.771970 0.220827 15 1 0 -1.218908 -1.135091 1.266466 16 1 0 -2.065632 -1.138520 -0.280802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091292 0.000000 3 C 1.331700 2.119292 0.000000 4 H 2.124771 2.496711 1.079698 0.000000 5 H 2.130970 3.100684 1.079958 1.800368 0.000000 6 C 1.502210 2.193753 2.500022 3.497869 2.788861 7 H 2.155361 3.082053 2.653308 3.725091 2.510288 8 H 2.140644 2.451093 3.280013 4.185637 3.671199 9 C 2.728701 2.918764 3.463364 4.128365 3.860303 10 H 2.918792 2.685644 3.813324 4.306461 4.449848 11 C 3.463254 3.815814 3.745778 4.286400 3.921639 12 H 4.128091 4.310473 4.284012 4.591101 4.543713 13 H 3.860268 4.452123 3.924100 4.549940 3.796968 14 C 2.543740 2.991166 3.471228 4.397736 3.697164 15 H 3.292563 3.946655 3.946874 4.933772 3.869980 16 H 3.286022 3.476952 4.395620 5.291478 4.710931 6 7 8 9 10 6 C 0.000000 7 H 1.109227 0.000000 8 H 1.108895 1.763836 0.000000 9 C 2.543699 3.286278 3.292291 0.000000 10 H 2.995383 3.945826 3.491060 1.091328 0.000000 11 C 3.467153 3.932515 4.396977 1.331689 2.119177 12 H 4.394432 4.919296 5.295286 2.124719 2.496434 13 H 3.690024 3.850808 4.706387 2.130974 3.100624 14 C 1.544282 2.173714 2.181484 1.502228 2.193668 15 H 2.173659 2.262905 2.874976 2.155402 3.080964 16 H 2.181538 2.880963 2.285458 2.140659 2.448126 11 12 13 14 15 11 C 0.000000 12 H 1.079703 0.000000 13 H 1.079963 1.800414 0.000000 14 C 2.500308 3.498052 2.789358 0.000000 15 H 2.655228 3.726599 2.513952 1.109219 0.000000 16 H 3.282585 4.187546 3.675634 1.108874 1.763800 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): 4.9804151 2.6787723 2.0005805 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1957382516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000129 0.000000 -0.000005 Rot= 1.000000 -0.000012 0.000103 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.352060780751E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.85D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.81D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.34D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.43D-08 Max=4.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.49D-08 Max=8.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=8.02D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000271717 0.000122756 0.000100660 2 1 0.000047082 -0.000019899 0.000099763 3 6 -0.000366995 0.000459096 -0.000132834 4 1 -0.000030590 0.000043144 -0.000006046 5 1 -0.000060364 0.000071640 -0.000112630 6 6 0.000125401 0.000002017 0.000049271 7 1 0.000015261 -0.000002816 0.000003760 8 1 0.000008778 0.000001294 0.000009973 9 6 0.000285272 -0.000120883 0.000097086 10 1 0.000051747 0.000020578 0.000106641 11 6 -0.000376525 -0.000452588 -0.000103592 12 1 -0.000028272 -0.000042438 -0.000001106 13 1 -0.000064795 -0.000071427 -0.000117172 14 6 0.000106811 -0.000009472 0.000007115 15 1 0.000007422 -0.000002606 -0.000000527 16 1 0.000008048 0.000001602 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459096 RMS 0.000146637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000145 at pt 15 Maximum DWI gradient std dev = 0.134312536 at pt 94 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 = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 10.98882 # OF POINTS ALONG THE PATH = 131 # 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 0.059033 1.365423 -0.456061 2 1 0 0.024329 1.326965 -1.546153 3 6 0 1.094284 1.895368 0.192622 4 1 0 1.951648 2.319691 -0.308041 5 1 0 1.171229 1.938815 1.268941 6 6 0 -1.138817 0.772031 0.229122 7 1 0 -1.197610 1.125887 1.278771 8 1 0 -2.060818 1.147864 -0.259280 9 6 0 0.059085 -1.365235 -0.456385 10 1 0 0.031373 -1.326165 -1.546707 11 6 0 1.090396 -1.895483 0.198267 12 1 0 1.950846 -2.319291 -0.297530 13 1 0 1.160780 -1.939666 1.275014 14 6 0 -1.143305 -0.772115 0.221088 15 1 0 -1.216301 -1.136392 1.266258 16 1 0 -2.061664 -1.137575 -0.281772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091321 0.000000 3 C 1.331682 2.119250 0.000000 4 H 2.124742 2.496594 1.079716 0.000000 5 H 2.131054 3.100724 1.079940 1.800275 0.000000 6 C 1.502144 2.193733 2.499991 3.497823 2.789071 7 H 2.155498 3.084438 2.650396 3.723032 2.504466 8 H 2.140052 2.456818 3.273781 4.180363 3.661583 9 C 2.730658 2.904607 3.482008 4.145175 3.889776 10 H 2.904293 2.653140 3.812259 4.302791 4.459511 11 C 3.482149 3.816238 3.790857 4.331950 3.981798 12 H 4.145021 4.308795 4.328660 4.638994 4.603596 13 H 3.890254 4.463337 3.985408 4.612337 3.878500 14 C 2.544252 2.982054 3.481821 4.406583 3.715401 15 H 3.294228 3.939156 3.960185 4.945587 3.893225 16 H 3.285229 3.467562 4.402704 5.297174 4.724456 6 7 8 9 10 6 C 0.000000 7 H 1.109249 0.000000 8 H 1.108997 1.763863 0.000000 9 C 2.544168 3.285686 3.293707 0.000000 10 H 2.987531 3.937802 3.486482 1.091374 0.000000 11 C 3.476489 3.940957 4.404709 1.331667 2.119101 12 H 4.402232 4.926129 5.302460 2.124669 2.496221 13 H 3.706121 3.867768 4.718643 2.131066 3.100653 14 C 1.544173 2.173489 2.181491 1.502166 2.193614 15 H 2.173415 2.262391 2.873726 2.155569 3.083096 16 H 2.181571 2.881865 2.285550 2.140069 2.452841 11 12 13 14 15 11 C 0.000000 12 H 1.079723 0.000000 13 H 1.079949 1.800337 0.000000 14 C 2.500380 3.498070 2.789757 0.000000 15 H 2.652862 3.724984 2.509151 1.109237 0.000000 16 H 3.277247 4.182934 3.667571 1.108969 1.763814 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): 5.0190189 2.6432176 1.9865728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0951327195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000139 -0.000001 -0.000008 Rot= 1.000000 -0.000017 0.000106 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.351314792088E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.63D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.33D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.44D-08 Max=4.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.45D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.00D-09 Max=7.99D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000258444 0.000129685 0.000104403 2 1 0.000043058 -0.000013608 0.000093701 3 6 -0.000348682 0.000405399 -0.000137579 4 1 -0.000030260 0.000038793 -0.000006903 5 1 -0.000055530 0.000060893 -0.000106487 6 6 0.000121435 0.000000603 0.000054127 7 1 0.000015802 -0.000004122 0.000003543 8 1 0.000008955 0.000001365 0.000011660 9 6 0.000278813 -0.000126954 0.000099680 10 1 0.000049726 0.000014432 0.000104630 11 6 -0.000362297 -0.000396720 -0.000097988 12 1 -0.000026859 -0.000037963 -0.000000100 13 1 -0.000061842 -0.000060472 -0.000114232 14 6 0.000096157 -0.000010652 -0.000003644 15 1 0.000005020 -0.000003239 -0.000002300 16 1 0.000008061 0.000002559 -0.000002512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405399 RMS 0.000136688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 22 Maximum DWI gradient std dev = 0.142005135 at pt 187 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 11.25688 # OF POINTS ALONG THE PATH = 132 # 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 0.061606 1.366806 -0.455806 2 1 0 0.032946 1.312083 -1.545400 3 6 0 1.087452 1.917964 0.190105 4 1 0 1.942653 2.344344 -0.312541 5 1 0 1.158321 1.978660 1.265988 6 6 0 -1.133762 0.771651 0.232020 7 1 0 -1.189328 1.123120 1.282679 8 1 0 -2.057043 1.149296 -0.252806 9 6 0 0.062575 -1.366316 -0.456263 10 1 0 0.043945 -1.310232 -1.546085 11 6 0 1.083009 -1.917742 0.197898 12 1 0 1.942850 -2.342786 -0.297938 13 1 0 1.144467 -1.979944 1.274290 14 6 0 -1.139582 -0.772364 0.220750 15 1 0 -1.214908 -1.138498 1.265132 16 1 0 -2.057498 -1.136045 -0.284423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091344 0.000000 3 C 1.331667 2.119211 0.000000 4 H 2.124722 2.496495 1.079732 0.000000 5 H 2.131133 3.100758 1.079921 1.800182 0.000000 6 C 1.502072 2.193741 2.499916 3.497748 2.789195 7 H 2.155585 3.086696 2.647493 3.720943 2.498737 8 H 2.139437 2.462794 3.267242 4.174838 3.651458 9 C 2.733122 2.891525 3.500665 4.162252 3.918631 10 H 2.890597 2.622338 3.811104 4.299145 4.468378 11 C 3.501264 3.817524 3.835717 4.377775 4.040847 12 H 4.162340 4.308359 4.373086 4.687152 4.662215 13 H 3.920020 4.474770 4.046281 4.674890 3.958637 14 C 2.544922 2.973050 3.492632 4.415703 3.733767 15 H 3.296614 3.932121 3.974733 4.958773 3.917766 16 H 3.283936 3.457362 4.409406 5.302368 4.737790 6 7 8 9 10 6 C 0.000000 7 H 1.109279 0.000000 8 H 1.109108 1.763895 0.000000 9 C 2.544770 3.284580 3.295827 0.000000 10 H 2.980417 3.929894 3.483676 1.091423 0.000000 11 C 3.485408 3.948051 4.412457 1.331646 2.119009 12 H 4.409775 4.931672 5.309973 2.124616 2.495972 13 H 3.721280 3.882741 4.730098 2.131160 3.100673 14 C 1.544066 2.173252 2.181459 1.502101 2.193569 15 H 2.173147 2.261830 2.871815 2.155705 3.084987 16 H 2.181583 2.883288 2.285559 2.139454 2.457274 11 12 13 14 15 11 C 0.000000 12 H 1.079742 0.000000 13 H 1.079938 1.800269 0.000000 14 C 2.500465 3.498092 2.790175 0.000000 15 H 2.650779 3.723564 2.504948 1.109261 0.000000 16 H 3.272074 4.178420 3.659827 1.109069 1.763826 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): 5.0592588 2.6081842 1.9725284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9953422731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000147 -0.000002 -0.000011 Rot= 1.000000 -0.000027 0.000110 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.350638473478E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.52D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.45D-08 Max=4.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-08 Max=8.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.98D-09 Max=7.97D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000242335 0.000134615 0.000107423 2 1 0.000038463 -0.000008167 0.000086640 3 6 -0.000328595 0.000354325 -0.000144396 4 1 -0.000030284 0.000034388 -0.000008153 5 1 -0.000050197 0.000051087 -0.000099516 6 6 0.000118619 -0.000001888 0.000063959 7 1 0.000017324 -0.000006392 0.000002662 8 1 0.000010066 0.000001246 0.000015015 9 6 0.000273857 -0.000130708 0.000100927 10 1 0.000048327 0.000009086 0.000104476 11 6 -0.000348964 -0.000342086 -0.000088707 12 1 -0.000025130 -0.000033411 0.000001597 13 1 -0.000059525 -0.000050190 -0.000112855 14 6 0.000082844 -0.000012194 -0.000018308 15 1 0.000001919 -0.000003977 -0.000005609 16 1 0.000008939 0.000004266 -0.000005154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354325 RMS 0.000127328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000128 at pt 15 Maximum DWI gradient std dev = 0.151184725 at pt 140 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 = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 11.52491 # OF POINTS ALONG THE PATH = 133 # 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 0.063912 1.368521 -0.455395 2 1 0 0.040429 1.298460 -1.544244 3 6 0 1.080663 1.940371 0.186875 4 1 0 1.933165 2.369270 -0.318239 5 1 0 1.146253 2.017373 1.262028 6 6 0 -1.128232 0.771070 0.235864 7 1 0 -1.178978 1.118818 1.288049 8 1 0 -2.053300 1.151523 -0.243614 9 6 0 0.066412 -1.367494 -0.456049 10 1 0 0.057889 -1.294747 -1.545068 11 6 0 1.075360 -1.939661 0.198076 12 1 0 1.935026 -2.365873 -0.297103 13 1 0 1.126917 -2.019530 1.273814 14 6 0 -1.136170 -0.772786 0.219399 15 1 0 -1.215622 -1.142013 1.262419 16 1 0 -2.053082 -1.133540 -0.289913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091354 0.000000 3 C 1.331655 2.119177 0.000000 4 H 2.124715 2.496432 1.079748 0.000000 5 H 2.131200 3.100782 1.079901 1.800086 0.000000 6 C 1.501997 2.193785 2.499777 3.497632 2.789188 7 H 2.155626 3.088868 2.644524 3.718767 2.492946 8 H 2.138814 2.469196 3.260265 4.168978 3.640577 9 C 2.736017 2.879611 3.519095 4.179374 3.946540 10 H 2.877572 2.593266 3.809420 4.294972 4.475988 11 C 3.520528 3.819973 3.880052 4.423720 4.098188 12 H 4.179931 4.309547 4.416776 4.735190 4.718676 13 H 3.949561 4.486755 4.106627 4.737745 4.036966 14 C 2.545729 2.963930 3.503802 4.425199 3.752535 15 H 3.300132 3.925676 3.991342 4.974178 3.944639 16 H 3.281671 3.445398 4.415498 5.306661 4.751055 6 7 8 9 10 6 C 0.000000 7 H 1.109323 0.000000 8 H 1.109231 1.763944 0.000000 9 C 2.545462 3.282473 3.299054 0.000000 10 H 2.974257 3.921949 3.483552 1.091479 0.000000 11 C 3.493610 3.952768 4.420297 1.331627 2.118894 12 H 4.416788 4.934855 5.318052 2.124556 2.495670 13 H 3.735035 3.894430 4.740458 2.131255 3.100682 14 C 1.543964 2.173019 2.181392 1.502036 2.193527 15 H 2.172864 2.261273 2.868823 2.155826 3.086607 16 H 2.181589 2.885679 2.285533 2.138830 2.461220 11 12 13 14 15 11 C 0.000000 12 H 1.079761 0.000000 13 H 1.079930 1.800215 0.000000 14 C 2.500583 3.498134 2.790649 0.000000 15 H 2.649088 3.722435 2.501531 1.109294 0.000000 16 H 3.267279 4.174170 3.652754 1.109175 1.763844 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): 5.1008771 2.5739349 1.9585781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8971984313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000153 -0.000004 -0.000014 Rot= 1.000000 -0.000043 0.000113 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.350025514387E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.41D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.47D-08 Max=4.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=8.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.95D-09 Max=7.04D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000219826 0.000137231 0.000109843 2 1 0.000032599 -0.000003663 0.000077124 3 6 -0.000304693 0.000307796 -0.000154923 4 1 -0.000031097 0.000029959 -0.000010040 5 1 -0.000043721 0.000042477 -0.000090309 6 6 0.000117566 -0.000006674 0.000082523 7 1 0.000020580 -0.000010832 -0.000000635 8 1 0.000013846 0.000000199 0.000021763 9 6 0.000270287 -0.000131664 0.000100519 10 1 0.000047749 0.000004514 0.000107010 11 6 -0.000336614 -0.000289521 -0.000073211 12 1 -0.000023002 -0.000028816 0.000004528 13 1 -0.000058061 -0.000040559 -0.000113551 14 6 0.000064676 -0.000013941 -0.000039712 15 1 -0.000002317 -0.000004347 -0.000012828 16 1 0.000012376 0.000007842 -0.000008101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336614 RMS 0.000118673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000122 at pt 13 Maximum DWI gradient std dev = 0.161154158 at pt 140 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 = 0.26791 NET REACTION COORDINATE UP TO THIS POINT = 11.79282 # OF POINTS ALONG THE PATH = 134 # 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 0.065650 1.370612 -0.454821 2 1 0 0.045621 1.286633 -1.542745 3 6 0 1.074154 1.962215 0.182520 4 1 0 1.923082 2.394241 -0.325968 5 1 0 1.136071 2.054063 1.256698 6 6 0 -1.122018 0.770134 0.241341 7 1 0 -1.165096 1.111870 1.295905 8 1 0 -2.049731 1.155126 -0.229665 9 6 0 0.070766 -1.368626 -0.455774 10 1 0 0.073931 -1.279582 -1.543678 11 6 0 1.067470 -1.960777 0.199284 12 1 0 1.927776 -2.387835 -0.294098 13 1 0 1.107637 -2.057927 1.274081 14 6 0 -1.133424 -0.773494 0.216297 15 1 0 -1.220029 -1.147962 1.256929 16 1 0 -2.048332 -1.129365 -0.300262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091344 0.000000 3 C 1.331644 2.119158 0.000000 4 H 2.124729 2.496437 1.079762 0.000000 5 H 2.131244 3.100792 1.079874 1.799983 0.000000 6 C 1.501923 2.193881 2.499538 3.497456 2.788977 7 H 2.155626 3.091005 2.641392 3.716422 2.486892 8 H 2.138216 2.476281 3.252682 4.162682 3.628594 9 C 2.739243 2.869240 3.536765 4.196081 3.972686 10 H 2.865171 2.566371 3.806501 4.289423 4.481454 11 C 3.539725 3.824202 3.923033 4.469245 4.152321 12 H 4.197531 4.313159 4.458561 4.782184 4.770976 13 H 3.978658 4.499830 4.165833 4.800719 4.112125 14 C 2.546639 2.954404 3.515487 4.435181 3.772018 15 H 3.305491 3.920114 4.011337 4.993186 3.975445 16 H 3.277605 3.430080 4.420504 5.309292 4.764321 6 7 8 9 10 6 C 0.000000 7 H 1.109390 0.000000 8 H 1.109376 1.764033 0.000000 9 C 2.546173 3.278506 3.304082 0.000000 10 H 2.969498 3.913753 3.487746 1.091546 0.000000 11 C 3.500501 3.953238 4.428295 1.331602 2.118741 12 H 4.422749 4.933752 5.327033 2.124480 2.495279 13 H 3.746444 3.900437 4.749098 2.131347 3.100667 14 C 1.543873 2.172822 2.181302 1.501977 2.193478 15 H 2.172583 2.260836 2.864015 2.155968 3.087889 16 H 2.181624 2.889808 2.285582 2.138224 2.464275 11 12 13 14 15 11 C 0.000000 12 H 1.079783 0.000000 13 H 1.079926 1.800181 0.000000 14 C 2.500773 3.498221 2.791242 0.000000 15 H 2.648005 3.721780 2.499272 1.109343 0.000000 16 H 3.263283 4.170518 3.647043 1.109293 1.763881 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): 5.1430688 2.5411027 1.9450244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8026284695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000154 -0.000008 -0.000018 Rot= 1.000000 -0.000071 0.000113 0.000021 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.349462745678E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.32D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.49D-08 Max=4.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.34D-08 Max=8.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000182764 0.000135796 0.000111363 2 1 0.000024056 -0.000000510 0.000062928 3 6 -0.000272324 0.000270059 -0.000171221 4 1 -0.000033565 0.000025479 -0.000012740 5 1 -0.000034872 0.000035725 -0.000076529 6 6 0.000118178 -0.000016680 0.000116936 7 1 0.000026947 -0.000020411 -0.000011798 8 1 0.000025281 -0.000004183 0.000035883 9 6 0.000265657 -0.000127615 0.000097541 10 1 0.000048065 0.000000995 0.000113101 11 6 -0.000323982 -0.000241585 -0.000046416 12 1 -0.000020595 -0.000024102 0.000009830 13 1 -0.000057594 -0.000031850 -0.000116484 14 6 0.000036786 -0.000014849 -0.000072174 15 1 -0.000008116 -0.000002491 -0.000030469 16 1 0.000023314 0.000016224 -0.000009752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323982 RMS 0.000110987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 15 Maximum DWI gradient std dev = 0.169741856 at pt 186 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 = 0.26757 NET REACTION COORDINATE UP TO THIS POINT = 12.06038 # OF POINTS ALONG THE PATH = 135 # 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 0.066311 1.373131 -0.454094 2 1 0 0.046638 1.277719 -1.541044 3 6 0 1.068404 1.982501 0.176554 4 1 0 1.912435 2.418447 -0.336750 5 1 0 1.129567 2.086613 1.249622 6 6 0 -1.114931 0.768610 0.249326 7 1 0 -1.145814 1.100749 1.307498 8 1 0 -2.046573 1.160789 -0.208240 9 6 0 0.075783 -1.369488 -0.455483 10 1 0 0.092762 -1.264884 -1.541952 11 6 0 1.059540 -1.980007 0.202202 12 1 0 1.921834 -2.407220 -0.287623 13 1 0 1.086343 -2.093635 1.275792 14 6 0 -1.131901 -0.774614 0.210432 15 1 0 -1.230315 -1.157646 1.246980 16 1 0 -2.043166 -1.122522 -0.318155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091308 0.000000 3 C 1.331629 2.119166 0.000000 4 H 2.124766 2.496554 1.079777 0.000000 5 H 2.131248 3.100785 1.079841 1.799881 0.000000 6 C 1.501858 2.194052 2.499155 3.497198 2.788458 7 H 2.155607 3.093130 2.638044 3.713861 2.480451 8 H 2.137712 2.484266 3.244435 4.155956 3.615299 9 C 2.742636 2.861293 3.552547 4.211394 3.995307 10 H 2.853640 2.543022 3.801401 4.281431 4.483345 11 C 3.558197 3.831143 3.962600 4.512682 4.199927 12 H 4.214468 4.320440 4.495937 4.825927 4.815116 13 H 4.006425 4.514596 4.221792 4.862263 4.180553 14 C 2.547571 2.944266 3.527630 4.445563 3.792200 15 H 3.313566 3.915954 4.036142 5.017322 4.011766 16 H 3.270575 3.409384 4.423547 5.309010 4.777312 6 7 8 9 10 6 C 0.000000 7 H 1.109503 0.000000 8 H 1.109562 1.764209 0.000000 9 C 2.546766 3.271463 3.311770 0.000000 10 H 2.966867 3.905081 3.498490 1.091625 0.000000 11 C 3.505059 3.946685 4.436327 1.331563 2.118521 12 H 4.426754 4.925517 5.337157 2.124376 2.494750 13 H 3.753889 3.897129 4.754870 2.131415 3.100598 14 C 1.543808 2.172725 2.181214 1.501938 2.193403 15 H 2.172346 2.260785 2.856411 2.156188 3.088717 16 H 2.181751 2.896709 2.285957 2.137708 2.465793 11 12 13 14 15 11 C 0.000000 12 H 1.079811 0.000000 13 H 1.079919 1.800179 0.000000 14 C 2.501090 3.498394 2.792027 0.000000 15 H 2.647881 3.721893 2.498762 1.109428 0.000000 16 H 3.260803 4.168046 3.643838 1.109436 1.763975 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): 5.1836658 2.5111882 1.9325816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7161807075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000143 -0.000014 -0.000021 Rot= 1.000000 -0.000116 0.000106 0.000035 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.348919398726E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.24D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.76D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.64D-08 Max=4.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=8.30D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.90D-09 Max=7.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000117525 0.000126703 0.000110732 2 1 0.000010736 0.000000668 0.000043697 3 6 -0.000224421 0.000248902 -0.000194408 4 1 -0.000038890 0.000021030 -0.000015794 5 1 -0.000022050 0.000031801 -0.000057322 6 6 0.000118101 -0.000037394 0.000177473 7 1 0.000038097 -0.000040672 -0.000042972 8 1 0.000055002 -0.000017479 0.000064317 9 6 0.000251598 -0.000113028 0.000090477 10 1 0.000048721 -0.000000393 0.000121169 11 6 -0.000306326 -0.000205233 -0.000000610 12 1 -0.000018867 -0.000018925 0.000019239 13 1 -0.000057687 -0.000025318 -0.000118836 14 6 -0.000008818 -0.000012176 -0.000120107 15 1 -0.000015047 0.000006299 -0.000071920 16 1 0.000052325 0.000035215 -0.000005137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306326 RMS 0.000106170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.179425471 at pt 73 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 = 0.26687 NET REACTION COORDINATE UP TO THIS POINT = 12.32725 # OF POINTS ALONG THE PATH = 136 # 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 0.065421 1.376049 -0.453273 2 1 0 0.041873 1.272995 -1.539399 3 6 0 1.063993 1.999686 0.168919 4 1 0 1.901616 2.440366 -0.350829 5 1 0 1.128437 2.112101 1.240935 6 6 0 -1.107093 0.766330 0.260095 7 1 0 -1.120494 1.084665 1.323036 8 1 0 -2.044004 1.168540 -0.178145 9 6 0 0.081337 -1.369877 -0.455218 10 1 0 0.114029 -1.251316 -1.539970 11 6 0 1.052040 -1.995829 0.207212 12 1 0 1.917948 -2.422259 -0.276970 13 1 0 1.063754 -2.124196 1.279387 14 6 0 -1.132016 -0.776116 0.201301 15 1 0 -1.247547 -1.171417 1.231589 16 1 0 -2.037584 -1.112389 -0.344666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091258 0.000000 3 C 1.331613 2.119235 0.000000 4 H 2.124824 2.496817 1.079791 0.000000 5 H 2.131224 3.100802 1.079819 1.799799 0.000000 6 C 1.501812 2.194313 2.498619 3.496849 2.787605 7 H 2.155591 3.095174 2.634622 3.711185 2.473874 8 H 2.137388 2.492951 3.235878 4.149130 3.601177 9 C 2.745973 2.856882 3.564984 4.224010 4.012171 10 H 2.843646 2.525343 3.793646 4.270602 4.480517 11 C 3.574804 3.841393 3.995717 4.551155 4.236686 12 H 4.229668 4.332238 4.525667 4.863214 4.846420 13 H 4.031190 4.531081 4.270778 4.918825 4.236965 14 C 2.548360 2.933753 3.539574 4.455730 3.812123 15 H 3.324489 3.913582 4.065511 5.046410 4.053008 16 H 3.259870 3.382541 4.423637 5.304659 4.789066 6 7 8 9 10 6 C 0.000000 7 H 1.109668 0.000000 8 H 1.109788 1.764498 0.000000 9 C 2.547041 3.260577 3.322259 0.000000 10 H 2.966862 3.895852 3.516728 1.091701 0.000000 11 C 3.506305 3.931210 4.443785 1.331501 2.118209 12 H 4.427913 4.908225 5.347959 2.124246 2.494073 13 H 3.755885 3.881963 4.756539 2.131430 3.100430 14 C 1.543767 2.172770 2.181144 1.501931 2.193278 15 H 2.172186 2.261507 2.845539 2.156534 3.088982 16 H 2.182002 2.906774 2.287009 2.137369 2.465257 11 12 13 14 15 11 C 0.000000 12 H 1.079848 0.000000 13 H 1.079895 1.800205 0.000000 14 C 2.501567 3.498687 2.793026 0.000000 15 H 2.648982 3.722999 2.500437 1.109551 0.000000 16 H 3.260492 4.167322 3.644118 1.109600 1.764148 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): 5.2192280 2.4863225 1.9223018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6446854632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000113 -0.000022 -0.000023 Rot= 1.000000 -0.000167 0.000088 0.000052 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.348335157961E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.97D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.19D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-06 Max=2.20D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.82D-08 Max=4.31D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.36D-08 Max=8.21D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=7.60D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000023614 0.000111882 0.000107178 2 1 -0.000007283 0.000000936 0.000028678 3 6 -0.000164372 0.000247760 -0.000224116 4 1 -0.000046784 0.000017518 -0.000018145 5 1 -0.000006126 0.000029895 -0.000041657 6 6 0.000117213 -0.000071953 0.000266526 7 1 0.000053467 -0.000073061 -0.000099040 8 1 0.000107193 -0.000042467 0.000108324 9 6 0.000222003 -0.000084665 0.000080088 10 1 0.000049075 0.000001754 0.000123585 11 6 -0.000280589 -0.000188356 0.000066039 12 1 -0.000019533 -0.000012946 0.000032913 13 1 -0.000057601 -0.000023069 -0.000112645 14 6 -0.000072307 -0.000004285 -0.000184717 15 1 -0.000021407 0.000024481 -0.000142002 16 1 0.000103438 0.000066576 0.000008991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280589 RMS 0.000111397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 37 Maximum DWI gradient std dev = 0.221219524 at pt 56 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 = 0.26661 NET REACTION COORDINATE UP TO THIS POINT = 12.59386 # OF POINTS ALONG THE PATH = 137 # 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 0.063033 1.379245 -0.452428 2 1 0 0.031741 1.272529 -1.537963 3 6 0 1.061014 2.013169 0.160241 4 1 0 1.891058 2.459169 -0.367086 5 1 0 1.132470 2.129713 1.231380 6 6 0 -1.098897 0.763339 0.272777 7 1 0 -1.090837 1.064595 1.340903 8 1 0 -2.041809 1.177305 -0.141510 9 6 0 0.087027 -1.369836 -0.454996 10 1 0 0.136231 -1.239507 -1.537833 11 6 0 1.045306 -2.007789 0.213900 12 1 0 1.916051 -2.432686 -0.262988 13 1 0 1.041248 -2.148530 1.284533 14 6 0 -1.133511 -0.777740 0.189642 15 1 0 -1.270002 -1.187806 1.211678 16 1 0 -2.031589 -1.099400 -0.377359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091217 0.000000 3 C 1.331611 2.119398 0.000000 4 H 2.124898 2.497224 1.079797 0.000000 5 H 2.131222 3.100908 1.079827 1.799747 0.000000 6 C 1.501780 2.194629 2.497990 3.496440 2.786557 7 H 2.155564 3.096980 2.631391 3.708606 2.467705 8 H 2.137243 2.501751 3.227574 4.142644 3.587193 9 C 2.749187 2.856216 3.573778 4.233619 4.022892 10 H 2.835723 2.514209 3.783990 4.257965 4.473553 11 C 3.588990 3.854456 4.021346 4.583290 4.261665 12 H 4.242685 4.347966 4.547068 4.893025 4.864424 13 H 4.052053 4.548542 4.310935 4.967988 4.279546 14 C 2.548834 2.923360 3.550490 4.464923 3.830558 15 H 3.337062 3.912584 4.096998 5.077915 4.096119 16 H 3.246037 3.351176 4.420553 5.296289 4.798592 6 7 8 9 10 6 C 0.000000 7 H 1.109826 0.000000 8 H 1.109992 1.764822 0.000000 9 C 2.546862 3.246393 3.334388 0.000000 10 H 2.969048 3.886091 3.540418 1.091762 0.000000 11 C 3.504315 3.908041 4.449878 1.331429 2.117839 12 H 4.426232 4.883115 5.358306 2.124110 2.493324 13 H 3.752712 3.856570 4.753947 2.131399 3.100182 14 C 1.543708 2.172883 2.181024 1.501948 2.193090 15 H 2.172045 2.263207 2.832058 2.156958 3.088686 16 H 2.182289 2.918957 2.288911 2.137218 2.462880 11 12 13 14 15 11 C 0.000000 12 H 1.079887 0.000000 13 H 1.079851 1.800235 0.000000 14 C 2.502169 3.499077 2.794177 0.000000 15 H 2.651148 3.724956 2.504032 1.109659 0.000000 16 H 3.262214 4.168284 3.647586 1.109729 1.764332 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): 5.2482054 2.4670989 1.9145972 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5911202250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000069 -0.000028 -0.000024 Rot= 1.000000 -0.000204 0.000061 0.000065 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.347634859197E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.16D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.25D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=2.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.96D-08 Max=4.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.37D-08 Max=8.14D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=7.76D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000067824 0.000106085 0.000104131 2 1 -0.000025495 0.000003645 0.000028548 3 6 -0.000115131 0.000254992 -0.000262384 4 1 -0.000054566 0.000016466 -0.000020610 5 1 0.000008413 0.000026772 -0.000041650 6 6 0.000127694 -0.000112406 0.000367819 7 1 0.000069602 -0.000105783 -0.000153192 8 1 0.000159065 -0.000067619 0.000153060 9 6 0.000195227 -0.000054086 0.000071420 10 1 0.000050833 0.000006182 0.000116175 11 6 -0.000259556 -0.000185647 0.000140654 12 1 -0.000021899 -0.000007169 0.000047346 13 1 -0.000058626 -0.000024620 -0.000096124 14 6 -0.000133700 0.000003633 -0.000264832 15 1 -0.000027624 0.000041775 -0.000211817 16 1 0.000153587 0.000097779 0.000021455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367819 RMS 0.000129701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000285 at pt 19 Maximum DWI gradient std dev = 0.232981451 at pt 56 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 = 0.26723 NET REACTION COORDINATE UP TO THIS POINT = 12.86109 # OF POINTS ALONG THE PATH = 138 # 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 0.059571 1.382634 -0.451566 2 1 0 0.017921 1.275278 -1.536657 3 6 0 1.059053 2.023733 0.151148 4 1 0 1.880791 2.475425 -0.384272 5 1 0 1.140069 2.141240 1.221529 6 6 0 -1.090570 0.759784 0.286334 7 1 0 -1.058887 1.042019 1.359319 8 1 0 -2.039555 1.185955 -0.101234 9 6 0 0.092570 -1.369582 -0.454803 10 1 0 0.158237 -1.229473 -1.535597 11 6 0 1.039233 -2.016778 0.221583 12 1 0 1.915416 -2.439790 -0.247025 13 1 0 1.019500 -2.167755 1.290597 14 6 0 -1.135772 -0.779240 0.176549 15 1 0 -1.295152 -1.205079 1.188833 16 1 0 -2.025115 -1.084375 -0.413026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091184 0.000000 3 C 1.331629 2.119629 0.000000 4 H 2.124985 2.497725 1.079793 0.000000 5 H 2.131245 3.101081 1.079856 1.799707 0.000000 6 C 1.501754 2.194945 2.497343 3.496016 2.785456 7 H 2.155521 3.098484 2.628518 3.706274 2.462251 8 H 2.137229 2.510304 3.219773 4.136660 3.573833 9 C 2.752416 2.858543 3.579924 4.241084 4.029046 10 H 2.829834 2.508679 3.773583 4.244881 4.464017 11 C 3.601232 3.869383 4.041174 4.610333 4.277753 12 H 4.254048 4.366392 4.562339 4.917253 4.872745 13 H 4.069626 4.566290 4.343786 5.010601 4.311234 14 C 2.548935 2.913267 3.560134 4.472920 3.847160 15 H 3.349991 3.912113 4.128474 5.109538 4.138746 16 H 3.230098 3.317304 4.414829 5.284799 4.805700 6 7 8 9 10 6 C 0.000000 7 H 1.109935 0.000000 8 H 1.110137 1.765118 0.000000 9 C 2.546233 3.229971 3.346900 0.000000 10 H 2.972557 3.875771 3.566788 1.091815 0.000000 11 C 3.499936 3.879792 4.454284 1.331364 2.117472 12 H 4.422409 4.852815 5.367409 2.123978 2.492582 13 H 3.745854 3.824534 4.747882 2.131361 3.099923 14 C 1.543596 2.172980 2.180821 1.501976 2.192854 15 H 2.171875 2.265907 2.816994 2.157399 3.087953 16 H 2.182521 2.931954 2.291686 2.137212 2.459317 11 12 13 14 15 11 C 0.000000 12 H 1.079921 0.000000 13 H 1.079803 1.800264 0.000000 14 C 2.502834 3.499513 2.795403 0.000000 15 H 2.654012 3.727458 2.508927 1.109712 0.000000 16 H 3.265322 4.170430 3.653180 1.109791 1.764474 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): 5.2720160 2.4521443 1.9089661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5522595259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000026 -0.000033 -0.000026 Rot= 1.000000 -0.000223 0.000037 0.000072 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.346764715313E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.69D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.15D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.73D-06 Max=2.26D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.37D-08 Max=8.13D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=7.87D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000138566 0.000116117 0.000105223 2 1 -0.000041373 0.000009489 0.000037694 3 6 -0.000086970 0.000262104 -0.000309129 4 1 -0.000061123 0.000017962 -0.000024715 5 1 0.000019940 0.000021786 -0.000052641 6 6 0.000157602 -0.000151719 0.000466504 7 1 0.000084523 -0.000129990 -0.000184877 8 1 0.000192973 -0.000083748 0.000187658 9 6 0.000187835 -0.000033358 0.000066544 10 1 0.000055390 0.000010164 0.000105588 11 6 -0.000255449 -0.000186849 0.000212172 12 1 -0.000023773 -0.000003001 0.000060131 13 1 -0.000062279 -0.000027163 -0.000077786 14 6 -0.000178695 0.000008492 -0.000356430 15 1 -0.000035054 0.000050203 -0.000259047 16 1 0.000185020 0.000119511 0.000023111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466504 RMS 0.000153054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 17 Maximum DWI gradient std dev = 0.213111261 at pt 36 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 = 0.26774 NET REACTION COORDINATE UP TO THIS POINT = 13.12883 # OF POINTS ALONG THE PATH = 139 # 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 0.055401 1.386199 -0.450664 2 1 0 0.001780 1.280254 -1.535334 3 6 0 1.057672 2.032393 0.141948 4 1 0 1.870631 2.490055 -0.401720 5 1 0 1.149847 2.148718 1.211589 6 6 0 -1.082149 0.755781 0.300175 7 1 0 -1.025806 1.017905 1.377313 8 1 0 -2.036924 1.193888 -0.059103 9 6 0 0.097891 -1.369292 -0.454622 10 1 0 0.179685 -1.220910 -1.533262 11 6 0 1.033566 -2.023862 0.229802 12 1 0 1.915384 -2.444928 -0.229966 13 1 0 0.998496 -2.183456 1.297125 14 6 0 -1.138330 -0.780495 0.162723 15 1 0 -1.321373 -1.222248 1.164140 16 1 0 -2.018080 -1.067907 -0.449723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091150 0.000000 3 C 1.331654 2.119881 0.000000 4 H 2.125078 2.498260 1.079784 0.000000 5 H 2.131274 3.101269 1.079888 1.799668 0.000000 6 C 1.501734 2.195238 2.496720 3.495608 2.784377 7 H 2.155492 3.099721 2.626061 3.704259 2.457574 8 H 2.137317 2.518537 3.212481 4.131153 3.561161 9 C 2.755821 2.863087 3.584485 4.247348 4.032277 10 H 2.825683 2.507484 3.763133 4.232133 4.453068 11 C 3.612250 3.885545 4.057278 4.634107 4.288105 12 H 4.264479 4.386667 4.573882 4.938174 4.875009 13 H 4.084927 4.584054 4.371649 5.048604 4.335660 14 C 2.548686 2.903435 3.568641 4.479838 3.862144 15 H 3.362602 3.911573 4.159017 5.140234 4.180023 16 H 3.212781 3.282110 4.407061 5.271004 4.810655 6 7 8 9 10 6 C 0.000000 7 H 1.110004 0.000000 8 H 1.110231 1.765395 0.000000 9 C 2.545221 3.212070 3.359131 0.000000 10 H 2.976748 3.864835 3.594127 1.091866 0.000000 11 C 3.493940 3.848394 4.457049 1.331309 2.117130 12 H 4.417103 4.819249 5.375027 2.123852 2.491878 13 H 3.736590 3.788528 4.739154 2.131330 3.099683 14 C 1.543435 2.173047 2.180565 1.502012 2.192601 15 H 2.171695 2.269601 2.801080 2.157851 3.086933 16 H 2.182694 2.945044 2.295356 2.137333 2.455125 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.079759 1.800294 0.000000 14 C 2.503516 3.499960 2.796640 0.000000 15 H 2.657312 3.730292 2.514637 1.109723 0.000000 16 H 3.269273 4.173323 3.660008 1.109801 1.764589 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): 5.2926783 2.4398627 1.9047453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5234167447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000009 -0.000035 -0.000028 Rot= 1.000000 -0.000230 0.000018 0.000075 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.345703454780E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.37D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.33D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.72D-06 Max=2.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.38D-08 Max=8.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=7.94D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000194813 0.000136821 0.000110337 2 1 -0.000055485 0.000016965 0.000048158 3 6 -0.000073225 0.000270249 -0.000359266 4 1 -0.000067140 0.000021050 -0.000030050 5 1 0.000029575 0.000016250 -0.000065969 6 6 0.000202066 -0.000190048 0.000557660 7 1 0.000097953 -0.000146914 -0.000199226 8 1 0.000212676 -0.000093087 0.000213243 9 6 0.000195211 -0.000023255 0.000063845 10 1 0.000061754 0.000012728 0.000096928 11 6 -0.000266198 -0.000189510 0.000278427 12 1 -0.000024896 -0.000000630 0.000071443 13 1 -0.000068029 -0.000029334 -0.000062679 14 6 -0.000208225 0.000012816 -0.000452101 15 1 -0.000042862 0.000052302 -0.000287915 16 1 0.000201638 0.000133598 0.000017167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557660 RMS 0.000176849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 15 Maximum DWI gradient std dev = 0.187021841 at pt 26 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 = 0.26794 NET REACTION COORDINATE UP TO THIS POINT = 13.39677 # OF POINTS ALONG THE PATH = 140 # 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 0.050735 1.389956 -0.449691 2 1 0 -0.015903 1.286854 -1.533878 3 6 0 1.056587 2.039871 0.132758 4 1 0 1.860390 2.503763 -0.419158 5 1 0 1.160983 2.153526 1.201593 6 6 0 -1.073606 0.751397 0.314029 7 1 0 -0.992134 0.992760 1.394453 8 1 0 -2.033733 1.200831 -0.016003 9 6 0 0.103004 -1.369067 -0.454444 10 1 0 0.200565 -1.213522 -1.530813 11 6 0 1.028088 -2.029789 0.238321 12 1 0 1.915543 -2.449011 -0.212248 13 1 0 0.978014 -2.196809 1.303870 14 6 0 -1.140911 -0.781462 0.148521 15 1 0 -1.347827 -1.238856 1.138184 16 1 0 -2.010430 -1.050336 -0.486500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091115 0.000000 3 C 1.331681 2.120129 0.000000 4 H 2.125170 2.498788 1.079772 0.000000 5 H 2.131298 3.101449 1.079919 1.799631 0.000000 6 C 1.501722 2.195498 2.496146 3.495237 2.783366 7 H 2.155506 3.100748 2.624037 3.702595 2.453668 8 H 2.137490 2.526457 3.205650 4.126059 3.549138 9 C 2.759522 2.869361 3.588172 4.253053 4.033663 10 H 2.823008 2.509731 3.752974 4.220072 4.441336 11 C 3.622600 3.902657 4.071128 4.655974 4.294843 12 H 4.274524 4.408388 4.583328 4.957401 4.873567 13 H 4.098744 4.601803 4.396264 5.083580 4.355382 14 C 2.548123 2.893793 3.576194 4.485841 3.875801 15 H 3.374607 3.910645 4.188333 5.169639 4.219764 16 H 3.194493 3.246167 4.397665 5.255417 4.813757 6 7 8 9 10 6 C 0.000000 7 H 1.110050 0.000000 8 H 1.110295 1.765675 0.000000 9 C 2.543881 3.193113 3.370794 0.000000 10 H 2.981252 3.853232 3.621580 1.091917 0.000000 11 C 3.486810 3.814936 4.458288 1.331261 2.116819 12 H 4.410736 4.783499 5.381138 2.123732 2.491224 13 H 3.725701 3.750072 4.728281 2.131306 3.099469 14 C 1.543237 2.173096 2.180295 1.502056 2.192350 15 H 2.171528 2.274269 2.784724 2.158316 3.085726 16 H 2.182826 2.957897 2.299927 2.137574 2.450657 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 H 1.079721 1.800328 0.000000 14 C 2.504184 3.500398 2.797835 0.000000 15 H 2.660883 3.733327 2.520845 1.109710 0.000000 16 H 3.273726 4.176694 3.667509 1.109779 1.764704 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): 5.3116886 2.4291442 1.9014541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5011260417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000037 -0.000037 -0.000032 Rot= 1.000000 -0.000232 0.000004 0.000077 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.344450853212E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.87D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.59D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.72D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.38D-08 Max=8.23D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=7.97D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000243502 0.000163213 0.000118286 2 1 -0.000068378 0.000025026 0.000057702 3 6 -0.000067833 0.000280822 -0.000407922 4 1 -0.000073219 0.000024924 -0.000035505 5 1 0.000037998 0.000010915 -0.000078606 6 6 0.000254104 -0.000228218 0.000638586 7 1 0.000109873 -0.000159346 -0.000205144 8 1 0.000225049 -0.000099475 0.000232827 9 6 0.000209100 -0.000021226 0.000062125 10 1 0.000068564 0.000013934 0.000090910 11 6 -0.000286229 -0.000194382 0.000338971 12 1 -0.000025881 0.000000296 0.000081683 13 1 -0.000074757 -0.000030947 -0.000051174 14 6 -0.000225468 0.000019191 -0.000544729 15 1 -0.000049885 0.000051855 -0.000306448 16 1 0.000210465 0.000143418 0.000008438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638586 RMS 0.000199813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 13 Maximum DWI gradient std dev = 0.164773917 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 13.66478 # OF POINTS ALONG THE PATH = 141 # 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 0.045693 1.393926 -0.448625 2 1 0 -0.034711 1.294743 -1.532211 3 6 0 1.055625 2.046624 0.123618 4 1 0 1.849924 2.517011 -0.436477 5 1 0 1.173025 2.156507 1.191526 6 6 0 -1.064906 0.746670 0.327767 7 1 0 -0.958119 0.966859 1.410538 8 1 0 -2.029881 1.206656 0.027618 9 6 0 0.107938 -1.368970 -0.454267 10 1 0 0.220941 -1.207111 -1.528240 11 6 0 1.022652 -2.035028 0.247023 12 1 0 1.915647 -2.452600 -0.194082 13 1 0 0.957847 -2.208560 1.310702 14 6 0 -1.143357 -0.782127 0.134122 15 1 0 -1.374073 -1.254687 1.111289 16 1 0 -2.002132 -1.031863 -0.522881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091082 0.000000 3 C 1.331705 2.120360 0.000000 4 H 2.125257 2.499285 1.079760 0.000000 5 H 2.131315 3.101613 1.079947 1.799596 0.000000 6 C 1.501717 2.195723 2.495637 3.494912 2.782455 7 H 2.155577 3.101606 2.622445 3.701289 2.450511 8 H 2.137728 2.534073 3.199235 4.121323 3.537726 9 C 2.763603 2.877096 3.591426 4.258601 4.033861 10 H 2.821644 2.514885 3.743276 4.208874 4.429166 11 C 3.632644 3.920595 4.083651 4.676817 4.299264 12 H 4.284541 4.431373 4.591687 4.975954 4.869832 13 H 4.111589 4.619573 4.418746 5.116586 4.371992 14 C 2.547281 2.884293 3.582940 4.491061 3.888354 15 H 3.385885 3.909165 4.216346 5.197638 4.257980 16 H 3.175461 3.209764 4.386903 5.238350 4.815238 6 7 8 9 10 6 C 0.000000 7 H 1.110080 0.000000 8 H 1.110339 1.765968 0.000000 9 C 2.542258 3.173338 3.381765 0.000000 10 H 2.985871 3.840930 3.648721 1.091964 0.000000 11 C 3.478831 3.780020 4.458095 1.331218 2.116541 12 H 4.403561 4.746161 5.385768 2.123620 2.490632 13 H 3.713633 3.710011 4.715562 2.131284 3.099277 14 C 1.543008 2.173132 2.180029 1.502107 2.192115 15 H 2.171387 2.279876 2.768147 2.158792 3.084387 16 H 2.182928 2.970347 2.305382 2.137930 2.446122 11 12 13 14 15 11 C 0.000000 12 H 1.079991 0.000000 13 H 1.079687 1.800364 0.000000 14 C 2.504816 3.500814 2.798948 0.000000 15 H 2.664616 3.736475 2.527349 1.109684 0.000000 16 H 3.278477 4.180382 3.675340 1.109737 1.764829 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): 5.3300256 2.4192967 1.8987835 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4831849053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000061 -0.000039 -0.000035 Rot= 1.000000 -0.000232 -0.000009 0.000078 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.343018169259E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.20D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=8.82D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.38D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.24D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=2.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.38D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=7.96D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000287420 0.000192456 0.000128232 2 1 -0.000080128 0.000033175 0.000066371 3 6 -0.000067917 0.000293946 -0.000452056 4 1 -0.000079481 0.000029121 -0.000040324 5 1 0.000045351 0.000006043 -0.000090121 6 6 0.000308771 -0.000265878 0.000707053 7 1 0.000120082 -0.000168710 -0.000207708 8 1 0.000233934 -0.000105006 0.000247895 9 6 0.000224538 -0.000025206 0.000060889 10 1 0.000074969 0.000014006 0.000086815 11 6 -0.000311589 -0.000202158 0.000393019 12 1 -0.000027162 0.000000046 0.000090905 13 1 -0.000081648 -0.000032095 -0.000042410 14 6 -0.000232320 0.000028609 -0.000629315 15 1 -0.000055391 0.000050954 -0.000318982 16 1 0.000215411 0.000150697 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707053 RMS 0.000221169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000438 at pt 13 Maximum DWI gradient std dev = 0.146262961 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 13.93282 # OF POINTS ALONG THE PATH = 142 # 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 0.040343 1.398131 -0.447447 2 1 0 -0.054405 1.303723 -1.530270 3 6 0 1.054679 2.052945 0.114541 4 1 0 1.839132 2.530107 -0.453622 5 1 0 1.185709 2.158187 1.181356 6 6 0 -1.056019 0.741627 0.341319 7 1 0 -0.923901 0.940382 1.425462 8 1 0 -2.025308 1.211298 0.071492 9 6 0 0.112719 -1.369043 -0.454091 10 1 0 0.240883 -1.201549 -1.525537 11 6 0 1.017158 -2.039882 0.255843 12 1 0 1.915539 -2.456060 -0.175579 13 1 0 0.937839 -2.219184 1.317550 14 6 0 -1.145571 -0.782489 0.119630 15 1 0 -1.399857 -1.269630 1.083661 16 1 0 -1.993172 -1.012626 -0.558604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091053 0.000000 3 C 1.331725 2.120568 0.000000 4 H 2.125335 2.499734 1.079750 0.000000 5 H 2.131326 3.101759 1.079972 1.799567 0.000000 6 C 1.501719 2.195912 2.495202 3.494638 2.781663 7 H 2.155711 3.102321 2.621277 3.700343 2.448079 8 H 2.138017 2.541386 3.193203 4.116904 3.526900 9 C 2.768128 2.886134 3.594528 4.264255 4.033280 10 H 2.821495 2.522619 3.734147 4.198650 4.416763 11 C 3.642625 3.939307 4.095438 4.697210 4.302182 12 H 4.294771 4.455540 4.599606 4.994497 4.864689 13 H 4.123794 4.637402 4.439816 5.148314 4.386498 14 C 2.546188 2.874908 3.588986 4.495594 3.899962 15 H 3.396383 3.907048 4.243047 5.224202 4.294720 16 H 3.155834 3.173079 4.374958 5.220013 4.815268 6 7 8 9 10 6 C 0.000000 7 H 1.110101 0.000000 8 H 1.110369 1.766275 0.000000 9 C 2.540384 3.152894 3.391984 0.000000 10 H 2.990491 3.827922 3.675317 1.092006 0.000000 11 C 3.470182 3.744021 4.456541 1.331181 2.116299 12 H 4.395741 4.707607 5.388955 2.123519 2.490111 13 H 3.700661 3.668865 4.701181 2.131261 3.099108 14 C 1.542756 2.173159 2.179781 1.502164 2.191904 15 H 2.171278 2.286376 2.751487 2.159271 3.082949 16 H 2.183008 2.982298 2.311687 2.138395 2.441650 11 12 13 14 15 11 C 0.000000 12 H 1.080007 0.000000 13 H 1.079658 1.800400 0.000000 14 C 2.505392 3.501197 2.799946 0.000000 15 H 2.668433 3.739672 2.534004 1.109650 0.000000 16 H 3.283393 4.184284 3.683281 1.109682 1.764968 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): 5.3483438 2.4098788 1.8965286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4681629465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000081 -0.000040 -0.000038 Rot= 1.000000 -0.000230 -0.000019 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.341423630902E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=7.79D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.03D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.23D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=2.36D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.32D-07 Max=4.40D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=7.93D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000327176 0.000222955 0.000139552 2 1 -0.000090615 0.000041151 0.000074480 3 6 -0.000072019 0.000309172 -0.000489838 4 1 -0.000085829 0.000033379 -0.000044068 5 1 0.000051590 0.000001711 -0.000100594 6 6 0.000362815 -0.000301987 0.000761329 7 1 0.000128315 -0.000175452 -0.000209170 8 1 0.000240952 -0.000110518 0.000258891 9 6 0.000239071 -0.000033970 0.000059937 10 1 0.000080487 0.000013110 0.000083963 11 6 -0.000339770 -0.000212994 0.000439644 12 1 -0.000028905 -0.000001191 0.000098991 13 1 -0.000088189 -0.000032866 -0.000035698 14 6 -0.000229896 0.000040959 -0.000702549 15 1 -0.000058999 0.000050508 -0.000327302 16 1 0.000218168 0.000156034 -0.000007566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761329 RMS 0.000240229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000355 at pt 15 Maximum DWI gradient std dev = 0.135400890 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 14.20087 # OF POINTS ALONG THE PATH = 143 # 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 0.034728 1.402589 -0.446144 2 1 0 -0.074840 1.313680 -1.528010 3 6 0 1.053681 2.059033 0.105533 4 1 0 1.827940 2.543260 -0.470563 5 1 0 1.198870 2.158911 1.171053 6 6 0 -1.046926 0.736289 0.354636 7 1 0 -0.889567 0.913468 1.439164 8 1 0 -2.019985 1.214724 0.115434 9 6 0 0.117372 -1.369315 -0.453918 10 1 0 0.260446 -1.196762 -1.522705 11 6 0 1.011539 -2.044554 0.264742 12 1 0 1.915114 -2.459640 -0.156807 13 1 0 0.917873 -2.228998 1.324370 14 6 0 -1.147489 -0.782554 0.105117 15 1 0 -1.425013 -1.283622 1.055457 16 1 0 -1.983550 -0.992743 -0.593503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091030 0.000000 3 C 1.331740 2.120748 0.000000 4 H 2.125403 2.500126 1.079741 0.000000 5 H 2.131331 3.101885 1.079995 1.799544 0.000000 6 C 1.501725 2.196063 2.494845 3.494418 2.781005 7 H 2.155909 3.102914 2.620516 3.699747 2.446340 8 H 2.138342 2.548390 3.187535 4.112776 3.516653 9 C 2.773147 2.896391 3.597670 4.270195 4.032189 10 H 2.822509 2.532738 3.725665 4.189487 4.404260 11 C 3.652713 3.958777 4.106891 4.717544 4.304139 12 H 4.305389 4.480855 4.607526 5.013487 4.858727 13 H 4.135588 4.655333 4.459957 5.179233 4.399569 14 C 2.544872 2.865637 3.594407 4.499514 3.910733 15 H 3.406079 3.904260 4.268444 5.249330 4.330029 16 H 3.135726 3.136250 4.361967 5.200566 4.813977 6 7 8 9 10 6 C 0.000000 7 H 1.110114 0.000000 8 H 1.110388 1.766596 0.000000 9 C 2.538291 3.131898 3.401428 0.000000 10 H 2.995049 3.814219 3.701233 1.092040 0.000000 11 C 3.460990 3.707205 4.453687 1.331148 2.116095 12 H 4.387393 4.668105 5.390739 2.123431 2.489672 13 H 3.686970 3.626997 4.685271 2.131236 3.098961 14 C 1.542484 2.173176 2.179558 1.502226 2.191724 15 H 2.171207 2.293717 2.734843 2.159747 3.081433 16 H 2.183068 2.993689 2.318799 2.138963 2.437325 11 12 13 14 15 11 C 0.000000 12 H 1.080021 0.000000 13 H 1.079632 1.800436 0.000000 14 C 2.505899 3.501536 2.800804 0.000000 15 H 2.672271 3.742866 2.540702 1.109610 0.000000 16 H 3.288381 4.188325 3.691181 1.109616 1.765118 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): 5.3671043 2.4005929 1.8945434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4550529437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000098 -0.000041 -0.000041 Rot= 1.000000 -0.000228 -0.000028 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.339690133745E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.20D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.23D-05 Max=2.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.68D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.31D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.51D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=7.87D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000362576 0.000253552 0.000151711 2 1 -0.000099663 0.000048757 0.000082289 3 6 -0.000079198 0.000325905 -0.000520126 4 1 -0.000092098 0.000037485 -0.000046477 5 1 0.000056627 -0.000002037 -0.000110168 6 6 0.000413873 -0.000335209 0.000800259 7 1 0.000134314 -0.000179609 -0.000210473 8 1 0.000246728 -0.000116249 0.000265848 9 6 0.000251562 -0.000046600 0.000059197 10 1 0.000084869 0.000011391 0.000081882 11 6 -0.000368998 -0.000226792 0.000477971 12 1 -0.000031150 -0.000003281 0.000105785 13 1 -0.000094046 -0.000033334 -0.000030598 14 6 -0.000219119 0.000055623 -0.000762200 15 1 -0.000060529 0.000050865 -0.000332056 16 1 0.000219404 0.000159534 -0.000012846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800259 RMS 0.000256435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 13 Maximum DWI gradient std dev = 0.121998640 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 14.46893 # OF POINTS ALONG THE PATH = 144 # 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 0.028876 1.407320 -0.444704 2 1 0 -0.095923 1.324548 -1.525391 3 6 0 1.052580 2.065028 0.096595 4 1 0 1.816291 2.556626 -0.487274 5 1 0 1.212401 2.158915 1.160585 6 6 0 -1.037616 0.730682 0.367680 7 1 0 -0.855187 0.886242 1.451604 8 1 0 -2.013900 1.216916 0.159293 9 6 0 0.121918 -1.369812 -0.453749 10 1 0 0.279677 -1.192698 -1.519745 11 6 0 1.005743 -2.049197 0.273691 12 1 0 1.914293 -2.463530 -0.137812 13 1 0 0.897862 -2.238231 1.331133 14 6 0 -1.149062 -0.782328 0.090633 15 1 0 -1.449422 -1.296624 1.026807 16 1 0 -1.973270 -0.972321 -0.627465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091013 0.000000 3 C 1.331749 2.120898 0.000000 4 H 2.125458 2.500453 1.079734 0.000000 5 H 2.131333 3.101991 1.080015 1.799527 0.000000 6 C 1.501736 2.196174 2.494572 3.494253 2.780490 7 H 2.156171 3.103400 2.620145 3.699489 2.445263 8 H 2.138691 2.555070 3.182220 4.108921 3.506989 9 C 2.778705 2.907825 3.600991 4.276557 4.030774 10 H 2.824660 2.545119 3.717891 4.181460 4.391748 11 C 3.663041 3.979010 4.118302 4.738108 4.305519 12 H 4.316533 4.507314 4.615770 5.033259 4.852368 13 H 4.147141 4.673407 4.479516 5.209681 4.411679 14 C 2.543360 2.856495 3.599264 4.502878 3.920742 15 H 3.414971 3.900797 4.292554 5.273032 4.363938 16 H 3.115234 3.099405 4.348048 5.180145 4.811472 6 7 8 9 10 6 C 0.000000 7 H 1.110121 0.000000 8 H 1.110397 1.766926 0.000000 9 C 2.536008 3.110447 3.410088 0.000000 10 H 2.999504 3.799845 3.726380 1.092064 0.000000 11 C 3.451359 3.669787 4.449588 1.331120 2.115934 12 H 4.378616 4.627875 5.391165 2.123357 2.489322 13 H 3.672705 3.584693 4.667935 2.131208 3.098839 14 C 1.542198 2.173184 2.179366 1.502292 2.191579 15 H 2.171175 2.301841 2.718290 2.160211 3.079856 16 H 2.183113 3.004478 2.326671 2.139624 2.433208 11 12 13 14 15 11 C 0.000000 12 H 1.080032 0.000000 13 H 1.079609 1.800470 0.000000 14 C 2.506323 3.501824 2.801499 0.000000 15 H 2.676077 3.746009 2.547348 1.109566 0.000000 16 H 3.293367 4.192447 3.698924 1.109541 1.765277 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): 5.3866575 2.3912239 1.8927136 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4430755025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000112 -0.000043 -0.000044 Rot= 1.000000 -0.000225 -0.000037 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.337843726551E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.28D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.35D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.22D-05 Max=2.58D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=2.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.30D-07 Max=4.35D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.48D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000393148 0.000283326 0.000164153 2 1 -0.000107097 0.000055826 0.000089944 3 6 -0.000088693 0.000343491 -0.000542204 4 1 -0.000098110 0.000041266 -0.000047391 5 1 0.000060368 -0.000005170 -0.000118932 6 6 0.000460076 -0.000364135 0.000823204 7 1 0.000137892 -0.000181085 -0.000211923 8 1 0.000251429 -0.000122142 0.000268693 9 6 0.000261523 -0.000062345 0.000058708 10 1 0.000087985 0.000008979 0.000080284 11 6 -0.000397859 -0.000243298 0.000507270 12 1 -0.000033863 -0.000006099 0.000111135 13 1 -0.000098984 -0.000033560 -0.000026864 14 6 -0.000200927 0.000071733 -0.000806778 15 1 -0.000059945 0.000052089 -0.000333446 16 1 0.000219352 0.000161123 -0.000015853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823204 RMS 0.000269370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 11 Maximum DWI gradient std dev = 0.114216575 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 14.73698 # OF POINTS ALONG THE PATH = 145 # 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 0.022806 1.412344 -0.443121 2 1 0 -0.117590 1.336290 -1.522378 3 6 0 1.051342 2.071038 0.087730 4 1 0 1.804141 2.570324 -0.503726 5 1 0 1.226227 2.158370 1.149927 6 6 0 -1.028081 0.724830 0.380416 7 1 0 -0.820822 0.858827 1.462756 8 1 0 -2.007055 1.217873 0.202935 9 6 0 0.126377 -1.370554 -0.453584 10 1 0 0.298617 -1.189324 -1.516658 11 6 0 0.999732 -2.053932 0.282669 12 1 0 1.913015 -2.467884 -0.118634 13 1 0 0.877739 -2.247061 1.337814 14 6 0 -1.150251 -0.781823 0.076227 15 1 0 -1.472991 -1.308613 0.997837 16 1 0 -1.962347 -0.951467 -0.660401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091005 0.000000 3 C 1.331753 2.121015 0.000000 4 H 2.125499 2.500709 1.079729 0.000000 5 H 2.131333 3.102076 1.080034 1.799516 0.000000 6 C 1.501749 2.196247 2.494381 3.494143 2.780124 7 H 2.156491 3.103793 2.620143 3.699555 2.444808 8 H 2.139051 2.561407 3.177255 4.105327 3.497920 9 C 2.784844 2.920419 3.604599 4.283448 4.029172 10 H 2.827938 2.559685 3.710879 4.174637 4.379292 11 C 3.673721 4.000026 4.129896 4.759121 4.306614 12 H 4.328319 4.534930 4.624595 5.054076 4.845942 13 H 4.158592 4.691672 4.498759 5.239914 4.423186 14 C 2.541683 2.847513 3.603604 4.505738 3.930040 15 H 3.423065 3.896679 4.315390 5.295323 4.396463 16 H 3.094454 3.062673 4.333308 5.158875 4.807846 6 7 8 9 10 6 C 0.000000 7 H 1.110122 0.000000 8 H 1.110397 1.767261 0.000000 9 C 2.533568 3.088639 3.417968 0.000000 10 H 3.003832 3.784835 3.750696 1.092079 0.000000 11 C 3.441381 3.631968 4.444304 1.331098 2.115819 12 H 4.369499 4.587120 5.390284 2.123299 2.489070 13 H 3.657991 3.542211 4.649274 2.131177 3.098743 14 C 1.541902 2.173182 2.179209 1.502359 2.191474 15 H 2.171185 2.310686 2.701893 2.160657 3.078232 16 H 2.183146 3.014638 2.335248 2.140369 2.429344 11 12 13 14 15 11 C 0.000000 12 H 1.080040 0.000000 13 H 1.079590 1.800501 0.000000 14 C 2.506653 3.502052 2.802011 0.000000 15 H 2.679800 3.749061 2.553860 1.109520 0.000000 16 H 3.298291 4.196602 3.706416 1.109459 1.765439 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): 5.4072878 2.3816059 1.8909429 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4315719811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000123 -0.000044 -0.000046 Rot= 1.000000 -0.000221 -0.000045 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.335912640292E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.65D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.58D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.35D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.66D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.48D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.39D-08 Max=8.68D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=7.71D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000418384 0.000311461 0.000176268 2 1 -0.000112757 0.000062200 0.000097501 3 6 -0.000099806 0.000361257 -0.000555673 4 1 -0.000103676 0.000044562 -0.000046732 5 1 0.000062734 -0.000007662 -0.000126930 6 6 0.000499895 -0.000387379 0.000830015 7 1 0.000138947 -0.000179762 -0.000213471 8 1 0.000254984 -0.000127973 0.000267378 9 6 0.000268835 -0.000080457 0.000058589 10 1 0.000089787 0.000006018 0.000078976 11 6 -0.000425114 -0.000262193 0.000526982 12 1 -0.000036961 -0.000009522 0.000114908 13 1 -0.000102828 -0.000033613 -0.000024329 14 6 -0.000176344 0.000088311 -0.000835399 15 1 -0.000057337 0.000054075 -0.000331476 16 1 0.000218025 0.000160676 -0.000016607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835399 RMS 0.000278747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000284 at pt 23 Maximum DWI gradient std dev = 0.108336533 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 15.00504 # OF POINTS ALONG THE PATH = 146 # 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 0.016532 1.417683 -0.441390 2 1 0 -0.139796 1.348891 -1.518942 3 6 0 1.049936 2.077148 0.078941 4 1 0 1.791456 2.584452 -0.519893 5 1 0 1.240289 2.157409 1.139052 6 6 0 -1.018320 0.718765 0.392809 7 1 0 -0.786531 0.831351 1.472606 8 1 0 -1.999462 1.217601 0.246230 9 6 0 0.130771 -1.371561 -0.453419 10 1 0 0.317301 -1.186617 -1.513443 11 6 0 0.993477 -2.058863 0.291654 12 1 0 1.911227 -2.472837 -0.099313 13 1 0 0.857448 -2.255638 1.344390 14 6 0 -1.151022 -0.781051 0.061939 15 1 0 -1.495640 -1.319571 0.968670 16 1 0 -1.950797 -0.930290 -0.692245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091005 0.000000 3 C 1.331752 2.121098 0.000000 4 H 2.125527 2.500889 1.079727 0.000000 5 H 2.131331 3.102139 1.080051 1.799513 0.000000 6 C 1.501763 2.196282 2.494274 3.494088 2.779908 7 H 2.156867 3.104106 2.620481 3.699922 2.444930 8 H 2.139413 2.567378 3.172639 4.101985 3.489464 9 C 2.791609 2.934180 3.608583 4.290959 4.027484 10 H 2.832338 2.576387 3.704673 4.169081 4.366937 11 C 3.684854 4.021860 4.141862 4.780769 4.307662 12 H 4.340857 4.563733 4.634217 5.076161 4.839719 13 H 4.170065 4.710181 4.517903 5.270142 4.434379 14 C 2.539872 2.838735 3.607466 4.508138 3.938665 15 H 3.430378 3.891943 4.336966 5.316221 4.427610 16 H 3.073481 3.026189 4.317848 5.136883 4.803182 6 7 8 9 10 6 C 0.000000 7 H 1.110119 0.000000 8 H 1.110389 1.767595 0.000000 9 C 2.531003 3.066568 3.425079 0.000000 10 H 3.008016 3.769234 3.774136 1.092084 0.000000 11 C 3.431148 3.593941 4.437901 1.331082 2.115750 12 H 4.360132 4.546041 5.388156 2.123258 2.488921 13 H 3.642950 3.499801 4.629394 2.131143 3.098673 14 C 1.541601 2.173172 2.179088 1.502428 2.191411 15 H 2.171236 2.320184 2.685703 2.161076 3.076574 16 H 2.183171 3.024149 2.344469 2.141188 2.425765 11 12 13 14 15 11 C 0.000000 12 H 1.080044 0.000000 13 H 1.079573 1.800529 0.000000 14 C 2.506880 3.502215 2.802327 0.000000 15 H 2.683394 3.751980 2.560158 1.109471 0.000000 16 H 3.303102 4.200744 3.713579 1.109372 1.765600 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): 5.4292433 2.3716014 1.8891427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4199358777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000132 -0.000046 -0.000048 Rot= 1.000000 -0.000217 -0.000053 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.333926178421E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=9.82D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.28D-07 Max=4.28D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.89D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000437853 0.000337212 0.000187425 2 1 -0.000116518 0.000067726 0.000104965 3 6 -0.000111864 0.000378519 -0.000560410 4 1 -0.000108618 0.000047223 -0.000044480 5 1 0.000063663 -0.000009488 -0.000134177 6 6 0.000532071 -0.000403695 0.000821045 7 1 0.000137463 -0.000175583 -0.000214934 8 1 0.000257254 -0.000133455 0.000261938 9 6 0.000273592 -0.000100169 0.000059049 10 1 0.000090288 0.000002663 0.000077856 11 6 -0.000449674 -0.000283089 0.000536757 12 1 -0.000040337 -0.000013416 0.000117007 13 1 -0.000105453 -0.000033571 -0.000022898 14 6 -0.000146526 0.000104380 -0.000847724 15 1 -0.000052877 0.000056643 -0.000326156 16 1 0.000215389 0.000158100 -0.000015264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847724 RMS 0.000284413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000278 at pt 23 Maximum DWI gradient std dev = 0.104027678 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 15.27309 # OF POINTS ALONG THE PATH = 147 # 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 0.010063 1.423361 -0.439509 2 1 0 -0.162507 1.362350 -1.515058 3 6 0 1.048340 2.083432 0.070233 4 1 0 1.778205 2.599091 -0.535740 5 1 0 1.254537 2.156135 1.127937 6 6 0 -1.008336 0.712521 0.404825 7 1 0 -0.752372 0.803948 1.481147 8 1 0 -1.991147 1.216117 0.289048 9 6 0 0.135121 -1.372851 -0.453247 10 1 0 0.335765 -1.184553 -1.510091 11 6 0 0.986951 -2.064090 0.300624 12 1 0 1.908883 -2.478518 -0.079889 13 1 0 0.836946 -2.264105 1.350835 14 6 0 -1.151342 -0.780026 0.047813 15 1 0 -1.517298 -1.329489 0.939430 16 1 0 -1.938638 -0.908905 -0.722939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091013 0.000000 3 C 1.331746 2.121145 0.000000 4 H 2.125541 2.500990 1.079727 0.000000 5 H 2.131328 3.102181 1.080065 1.799516 0.000000 6 C 1.501776 2.196282 2.494246 3.494084 2.779840 7 H 2.157290 3.104351 2.621130 3.700567 2.445578 8 H 2.139764 2.572957 3.168375 4.098891 3.481643 9 C 2.799041 2.949127 3.613017 4.299170 4.025790 10 H 2.837860 2.595190 3.699312 4.164848 4.354714 11 C 3.696542 4.044557 4.154369 4.803212 4.308869 12 H 4.354251 4.593760 4.644831 5.099705 4.833944 13 H 4.181683 4.728998 4.537147 5.300549 4.445514 14 C 2.537964 2.830218 3.610886 4.510124 3.946640 15 H 3.436930 3.886640 4.357296 5.335749 4.457374 16 H 3.052415 2.990099 4.301772 5.114294 4.797560 6 7 8 9 10 6 C 0.000000 7 H 1.110111 0.000000 8 H 1.110375 1.767923 0.000000 9 C 2.528351 3.044336 3.431439 0.000000 10 H 3.012042 3.753090 3.796662 1.092078 0.000000 11 C 3.420760 3.555913 4.430459 1.331071 2.115731 12 H 4.350613 4.504851 5.384856 2.123235 2.488880 13 H 3.627713 3.457725 4.608411 2.131104 3.098631 14 C 1.541299 2.173154 2.179003 1.502495 2.191392 15 H 2.171324 2.330262 2.669765 2.161462 3.074899 16 H 2.183193 3.033000 2.354271 2.142068 2.422499 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 H 1.079560 1.800553 0.000000 14 C 2.506997 3.502308 2.802436 0.000000 15 H 2.686815 3.754729 2.566169 1.109421 0.000000 16 H 3.307750 4.204832 3.720346 1.109280 1.765755 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): 5.4527531 2.3610905 1.8872272 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4075758956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000138 -0.000048 -0.000050 Rot= 1.000000 -0.000213 -0.000061 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.331913918470E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.20D-05 Max=2.54D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.27D-07 Max=4.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.90D-09 Max=7.67D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000451227 0.000359876 0.000196967 2 1 -0.000118291 0.000072254 0.000112275 3 6 -0.000124219 0.000394599 -0.000556550 4 1 -0.000112768 0.000049113 -0.000040665 5 1 0.000063118 -0.000010630 -0.000140659 6 6 0.000555620 -0.000412039 0.000797096 7 1 0.000133528 -0.000168563 -0.000215991 8 1 0.000258034 -0.000138247 0.000252532 9 6 0.000276029 -0.000120683 0.000060346 10 1 0.000089544 -0.000000913 0.000076871 11 6 -0.000470564 -0.000305512 0.000536472 12 1 -0.000043861 -0.000017630 0.000117367 13 1 -0.000106770 -0.000033523 -0.000022498 14 6 -0.000112718 0.000118993 -0.000843926 15 1 -0.000046825 0.000059542 -0.000317512 16 1 0.000211370 0.000153363 -0.000012124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843926 RMS 0.000286335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000270 at pt 23 Maximum DWI gradient std dev = 0.101039802 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 15.54115 # OF POINTS ALONG THE PATH = 148 # 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 0.003408 1.429404 -0.437480 2 1 0 -0.185690 1.376671 -1.510702 3 6 0 1.046531 2.089953 0.061609 4 1 0 1.764366 2.614316 -0.551231 5 1 0 1.268926 2.154640 1.116562 6 6 0 -0.998137 0.706138 0.416426 7 1 0 -0.718408 0.776762 1.488381 8 1 0 -1.982144 1.213449 0.331255 9 6 0 0.139449 -1.374441 -0.453058 10 1 0 0.354047 -1.183107 -1.506593 11 6 0 0.980136 -2.069710 0.309556 12 1 0 1.905939 -2.485048 -0.060411 13 1 0 0.816197 -2.272606 1.357118 14 6 0 -1.151183 -0.778764 0.033894 15 1 0 -1.537899 -1.338361 0.910252 16 1 0 -1.925892 -0.887435 -0.752432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091029 0.000000 3 C 1.331735 2.121156 0.000000 4 H 2.125542 2.501014 1.079730 0.000000 5 H 2.131325 3.102202 1.080078 1.799526 0.000000 6 C 1.501786 2.196248 2.494295 3.494128 2.779915 7 H 2.157753 3.104541 2.622051 3.701457 2.446690 8 H 2.140095 2.578118 3.164465 4.096040 3.474479 9 C 2.807186 2.965289 3.617969 4.308152 4.024157 10 H 2.844497 2.616065 3.694822 4.161987 4.342638 11 C 3.708890 4.068173 4.167575 4.826600 4.310429 12 H 4.368608 4.625054 4.656619 5.124886 4.828846 13 H 4.193576 4.748198 4.556678 5.331306 4.456831 14 C 2.535997 2.822030 3.613897 4.511739 3.953980 15 H 3.442751 3.880835 4.376392 5.353928 4.485743 16 H 3.031360 2.954565 4.285184 5.091242 4.791057 6 7 8 9 10 6 C 0.000000 7 H 1.110101 0.000000 8 H 1.110355 1.768238 0.000000 9 C 2.525650 3.022048 3.437073 0.000000 10 H 3.015899 3.736457 3.818239 1.092060 0.000000 11 C 3.410325 3.518108 4.422070 1.331066 2.115762 12 H 4.341048 4.463783 5.380471 2.123231 2.488948 13 H 3.612426 3.416268 4.586467 2.131062 3.098617 14 C 1.541002 2.173129 2.178952 1.502559 2.191417 15 H 2.171447 2.340843 2.654114 2.161808 3.073223 16 H 2.183216 3.041187 2.364583 2.142996 2.419566 11 12 13 14 15 11 C 0.000000 12 H 1.080043 0.000000 13 H 1.079550 1.800572 0.000000 14 C 2.507001 3.502327 2.802333 0.000000 15 H 2.690021 3.757273 2.571822 1.109370 0.000000 16 H 3.312189 4.208823 3.726654 1.109186 1.765897 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): 5.4780389 2.3499631 1.8851096 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3938894304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000142 -0.000051 -0.000051 Rot= 1.000000 -0.000209 -0.000068 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.329904833156E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.19D-05 Max=2.52D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.60D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.26D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.91D-09 Max=7.65D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000458364 0.000378799 0.000204272 2 1 -0.000118035 0.000075638 0.000119344 3 6 -0.000136234 0.000408809 -0.000544500 4 1 -0.000115963 0.000050108 -0.000035404 5 1 0.000061097 -0.000011071 -0.000146328 6 6 0.000569861 -0.000411654 0.000759455 7 1 0.000127307 -0.000158817 -0.000216272 8 1 0.000257112 -0.000141996 0.000239420 9 6 0.000276488 -0.000141097 0.000062781 10 1 0.000087668 -0.000004514 0.000076015 11 6 -0.000486988 -0.000328966 0.000526231 12 1 -0.000047386 -0.000022009 0.000115968 13 1 -0.000106751 -0.000033561 -0.000023063 14 6 -0.000076227 0.000131338 -0.000824717 15 1 -0.000039491 0.000062487 -0.000305631 16 1 0.000205905 0.000146504 -0.000007569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824717 RMS 0.000284603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000259 at pt 23 Maximum DWI gradient std dev = 0.099188183 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 15.80920 # OF POINTS ALONG THE PATH = 149 # 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 -0.003427 1.435839 -0.435309 2 1 0 -0.209317 1.391863 -1.505857 3 6 0 1.044488 2.096771 0.053078 4 1 0 1.749924 2.630188 -0.566321 5 1 0 1.283406 2.153008 1.104909 6 6 0 -0.987738 0.699665 0.427572 7 1 0 -0.684709 0.749955 1.494315 8 1 0 -1.972498 1.209634 0.372706 9 6 0 0.143782 -1.376342 -0.452834 10 1 0 0.372188 -1.182241 -1.502925 11 6 0 0.973014 -2.075826 0.318421 12 1 0 1.902358 -2.492551 -0.040939 13 1 0 0.795166 -2.281299 1.363202 14 6 0 -1.150513 -0.777282 0.020230 15 1 0 -1.557379 -1.346184 0.881276 16 1 0 -1.912581 -0.866012 -0.780680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091053 0.000000 3 C 1.331720 2.121131 0.000000 4 H 2.125529 2.500959 1.079735 0.000000 5 H 2.131324 3.102203 1.080090 1.799542 0.000000 6 C 1.501793 2.196184 2.494413 3.494214 2.780123 7 H 2.158247 3.104686 2.623204 3.702558 2.448197 8 H 2.140396 2.582830 3.160914 4.093430 3.467995 9 C 2.816086 2.982699 3.623498 4.317969 4.022638 10 H 2.852233 2.638971 3.691213 4.160528 4.330704 11 C 3.722008 4.092770 4.181637 4.851075 4.312533 12 H 4.384039 4.657664 4.669761 5.151866 4.824654 13 H 4.205890 4.767872 4.576690 5.362586 4.468576 14 C 2.534014 2.814246 3.616530 4.513028 3.960693 15 H 3.447871 3.874606 4.394265 5.370784 4.512694 16 H 3.010427 2.919759 4.268196 5.067870 4.783750 6 7 8 9 10 6 C 0.000000 7 H 1.110088 0.000000 8 H 1.110330 1.768534 0.000000 9 C 2.522946 2.999821 3.442010 0.000000 10 H 3.019567 3.719390 3.838829 1.092032 0.000000 11 C 3.399972 3.480778 4.412849 1.331067 2.115842 12 H 4.331559 4.423095 5.375108 2.123245 2.489124 13 H 3.597262 3.375755 4.563733 2.131018 3.098632 14 C 1.540712 2.173098 2.178929 1.502619 2.191486 15 H 2.171597 2.351844 2.638782 2.162107 3.071566 16 H 2.183244 3.048709 2.375331 2.143957 2.416983 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 H 1.079544 1.800587 0.000000 14 C 2.506891 3.502273 2.802019 0.000000 15 H 2.692967 3.759577 2.577045 1.109319 0.000000 16 H 3.316374 4.212672 3.732447 1.109089 1.766022 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): 5.5053245 2.3381152 1.8826994 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3782488679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000143 -0.000053 -0.000052 Rot= 1.000000 -0.000204 -0.000075 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.327926448900E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.17D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.58D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.24D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.39D-08 Max=8.87D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=7.63D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000459244 0.000393355 0.000208753 2 1 -0.000115762 0.000077744 0.000126027 3 6 -0.000147336 0.000420504 -0.000524923 4 1 -0.000118065 0.000050111 -0.000028856 5 1 0.000057637 -0.000010808 -0.000151127 6 6 0.000574416 -0.000402125 0.000709812 7 1 0.000119072 -0.000146574 -0.000215355 8 1 0.000254271 -0.000144353 0.000223010 9 6 0.000275417 -0.000160491 0.000066681 10 1 0.000084801 -0.000007928 0.000075335 11 6 -0.000498358 -0.000352834 0.000506391 12 1 -0.000050764 -0.000026375 0.000112849 13 1 -0.000105402 -0.000033782 -0.000024568 14 6 -0.000038391 0.000140717 -0.000791275 15 1 -0.000031248 0.000065176 -0.000290699 16 1 0.000198957 0.000137662 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791275 RMS 0.000279424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000246 at pt 23 Maximum DWI gradient std dev = 0.098393872 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 16.07725 # OF POINTS ALONG THE PATH = 150 # 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 -0.010437 1.442692 -0.433006 2 1 0 -0.233351 1.407930 -1.500511 3 6 0 1.042191 2.103943 0.044646 4 1 0 1.734870 2.646761 -0.580965 5 1 0 1.297921 2.151320 1.092965 6 6 0 -0.977158 0.693158 0.438222 7 1 0 -0.651356 0.723703 1.498970 8 1 0 -1.962269 1.204726 0.413243 9 6 0 0.148151 -1.378564 -0.452552 10 1 0 0.390242 -1.181896 -1.499054 11 6 0 0.965570 -2.082549 0.327185 12 1 0 1.898103 -2.501155 -0.021545 13 1 0 0.773823 -2.290371 1.369035 14 6 0 -1.149302 -0.775597 0.006876 15 1 0 -1.575671 -1.352958 0.852656 16 1 0 -1.898729 -0.844777 -0.807640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091085 0.000000 3 C 1.331702 2.121073 0.000000 4 H 2.125505 2.500832 1.079743 0.000000 5 H 2.131324 3.102183 1.080100 1.799563 0.000000 6 C 1.501795 2.196095 2.494591 3.494338 2.780451 7 H 2.158762 3.104800 2.624543 3.703830 2.450023 8 H 2.140657 2.587065 3.157727 4.091058 3.462211 9 C 2.825778 3.001385 3.629651 4.328673 4.021278 10 H 2.861025 2.663845 3.688466 4.160472 4.318885 11 C 3.736015 4.118413 4.196714 4.876774 4.315381 12 H 4.400654 4.691629 4.684431 5.180795 4.821604 13 H 4.218789 4.788124 4.597393 5.394570 4.481017 14 C 2.532058 2.806951 3.618815 4.514038 3.966779 15 H 3.452325 3.868039 4.410924 5.386344 4.538198 16 H 2.989734 2.885870 4.250923 5.044329 4.775716 6 7 8 9 10 6 C 0.000000 7 H 1.110075 0.000000 8 H 1.110302 1.768807 0.000000 9 C 2.520284 2.977780 3.446282 0.000000 10 H 3.023020 3.701943 3.858387 1.091995 0.000000 11 C 3.389848 3.444210 4.402933 1.331074 2.115969 12 H 4.322285 4.383083 5.368898 2.123278 2.489402 13 H 3.582429 3.336565 4.540423 2.130971 3.098675 14 C 1.540434 2.173061 2.178929 1.502673 2.191597 15 H 2.171766 2.363176 2.623793 2.162357 3.069954 16 H 2.183280 3.055571 2.386431 2.144932 2.414765 11 12 13 14 15 11 C 0.000000 12 H 1.080028 0.000000 13 H 1.079541 1.800597 0.000000 14 C 2.506672 3.502147 2.801505 0.000000 15 H 2.695613 3.761607 2.581765 1.109270 0.000000 16 H 3.320258 4.216333 3.737672 1.108992 1.766125 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): 5.5348406 2.3254475 1.8799019 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3599976883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000141 -0.000057 -0.000052 Rot= 1.000000 -0.000199 -0.000081 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.326004015370E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0016 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.19D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.16D-05 Max=2.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.56D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.39D-08 Max=8.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=9.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000454045 0.000402980 0.000209925 2 1 -0.000111532 0.000078444 0.000132132 3 6 -0.000157000 0.000429072 -0.000498757 4 1 -0.000118959 0.000049061 -0.000021262 5 1 0.000052815 -0.000009842 -0.000154947 6 6 0.000569261 -0.000383464 0.000650279 7 1 0.000109186 -0.000132177 -0.000212818 8 1 0.000249322 -0.000144998 0.000203834 9 6 0.000273315 -0.000177921 0.000072350 10 1 0.000081117 -0.000010936 0.000074923 11 6 -0.000504333 -0.000376386 0.000477564 12 1 -0.000053836 -0.000030541 0.000108095 13 1 -0.000102798 -0.000034271 -0.000026986 14 6 -0.000000541 0.000146607 -0.000745245 15 1 -0.000022501 0.000067301 -0.000273002 16 1 0.000190529 0.000127072 0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745245 RMS 0.000271123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 23 Maximum DWI gradient std dev = 0.098378683 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 16.34529 # OF POINTS ALONG THE PATH = 151 # 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 -0.017615 1.449988 -0.430588 2 1 0 -0.257747 1.424862 -1.494661 3 6 0 1.039620 2.111520 0.036322 4 1 0 1.719207 2.664075 -0.595112 5 1 0 1.312404 2.149666 1.080720 6 6 0 -0.966426 0.686686 0.448330 7 1 0 -0.618444 0.698202 1.502375 8 1 0 -1.951530 1.198792 0.452696 9 6 0 0.152591 -1.381107 -0.452178 10 1 0 0.408273 -1.181982 -1.494929 11 6 0 0.957793 -2.089998 0.335804 12 1 0 1.893143 -2.510984 -0.002317 13 1 0 0.752136 -2.300042 1.374552 14 6 0 -1.147518 -0.773732 -0.006106 15 1 0 -1.592707 -1.358690 0.824562 16 1 0 -1.884361 -0.823884 -0.833267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091121 0.000000 3 C 1.331682 2.120984 0.000000 4 H 2.125471 2.500637 1.079752 0.000000 5 H 2.131326 3.102145 1.080108 1.799588 0.000000 6 C 1.501789 2.195984 2.494820 3.494491 2.780880 7 H 2.159288 3.104893 2.626015 3.705229 2.452084 8 H 2.140869 2.590793 3.154905 4.088921 3.457144 9 C 2.836289 3.021359 3.636468 4.340302 4.020112 10 H 2.870796 2.690581 3.686528 4.161776 4.307122 11 C 3.751037 4.145164 4.212973 4.903832 4.319189 12 H 4.418564 4.726976 4.700802 5.211803 4.819946 13 H 4.232467 4.809071 4.619025 5.427455 4.494457 14 C 2.530177 2.800233 3.620780 4.514815 3.972236 15 H 3.456153 3.861227 4.426379 5.400638 4.562220 16 H 2.969408 2.853099 4.233491 5.020785 4.767038 6 7 8 9 10 6 C 0.000000 7 H 1.110060 0.000000 8 H 1.110272 1.769049 0.000000 9 C 2.517713 2.956061 3.449928 0.000000 10 H 3.026214 3.684164 3.876855 1.091949 0.000000 11 C 3.380126 3.408734 4.392490 1.331087 2.116139 12 H 4.313387 4.344081 5.361995 2.123327 2.489774 13 H 3.568177 3.299136 4.516799 2.130925 3.098745 14 C 1.540171 2.173021 2.178942 1.502720 2.191745 15 H 2.171944 2.374747 2.609168 2.162552 3.068417 16 H 2.183327 3.061783 2.397797 2.145903 2.412924 11 12 13 14 15 11 C 0.000000 12 H 1.080016 0.000000 13 H 1.079542 1.800600 0.000000 14 C 2.506350 3.501953 2.800808 0.000000 15 H 2.697914 3.763330 2.585908 1.109224 0.000000 16 H 3.323794 4.219754 3.742276 1.108896 1.766204 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): 5.5668290 2.3118665 1.8766178 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3384587258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000136 -0.000061 -0.000052 Rot= 1.000000 -0.000195 -0.000087 0.000079 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.324159712785E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.19D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.15D-05 Max=2.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.41D-08 Max=8.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=9.33D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000443085 0.000407152 0.000207442 2 1 -0.000105481 0.000077639 0.000137397 3 6 -0.000164816 0.000434004 -0.000467194 4 1 -0.000118556 0.000046941 -0.000012948 5 1 0.000046778 -0.000008189 -0.000157635 6 6 0.000554746 -0.000356169 0.000583324 7 1 0.000098086 -0.000116095 -0.000208259 8 1 0.000242108 -0.000143658 0.000182548 9 6 0.000270779 -0.000192440 0.000080052 10 1 0.000076825 -0.000013324 0.000074920 11 6 -0.000504913 -0.000398780 0.000440604 12 1 -0.000056454 -0.000034324 0.000101857 13 1 -0.000099066 -0.000035093 -0.000030322 14 6 0.000036051 0.000148704 -0.000688706 15 1 -0.000013669 0.000068572 -0.000252917 16 1 0.000180666 0.000115057 0.000009835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688706 RMS 0.000260137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 11 Maximum DWI gradient std dev = 0.099212945 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 16.61333 # OF POINTS ALONG THE PATH = 152 # 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 -0.024949 1.457745 -0.428078 2 1 0 -0.282442 1.442625 -1.488316 3 6 0 1.036755 2.119553 0.028115 4 1 0 1.702952 2.682154 -0.608711 5 1 0 1.326769 2.148149 1.068174 6 6 0 -0.955582 0.680324 0.457850 7 1 0 -0.586087 0.673670 1.504573 8 1 0 -1.940373 1.191923 0.490873 9 6 0 0.157143 -1.383959 -0.451671 10 1 0 0.426366 -1.182363 -1.490476 11 6 0 0.949671 -2.098305 0.344225 12 1 0 1.887455 -2.522160 0.016637 13 1 0 0.730066 -2.310582 1.379663 14 6 0 -1.145130 -0.771706 -0.018643 15 1 0 -1.608414 -1.363391 0.797177 16 1 0 -1.869508 -0.803499 -0.857517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091162 0.000000 3 C 1.331660 2.120866 0.000000 4 H 2.125429 2.500385 1.079762 0.000000 5 H 2.131330 3.102090 1.080115 1.799616 0.000000 6 C 1.501775 2.195856 2.495087 3.494664 2.781390 7 H 2.159813 3.104977 2.627569 3.706707 2.454292 8 H 2.141024 2.593989 3.152448 4.087015 3.452805 9 C 2.847629 3.042605 3.643968 4.352867 4.019171 10 H 2.881413 2.719003 3.685287 4.164333 4.295314 11 C 3.767204 4.173068 4.230583 4.932373 4.324197 12 H 4.437872 4.763702 4.719038 5.244996 4.819946 13 H 4.247147 4.830842 4.641856 5.461460 4.509252 14 C 2.528418 2.794179 3.622456 4.515407 3.977061 15 H 3.459396 3.854271 4.440638 5.413695 4.584719 16 H 2.949583 2.821659 4.216033 4.997414 4.757803 6 7 8 9 10 6 C 0.000000 7 H 1.110046 0.000000 8 H 1.110242 1.769256 0.000000 9 C 2.515283 2.934811 3.452988 0.000000 10 H 3.029086 3.666093 3.894154 1.091897 0.000000 11 C 3.371006 3.374731 4.381719 1.331105 2.116347 12 H 4.305048 4.306471 5.354585 2.123392 2.490226 13 H 3.554809 3.263988 4.493187 2.130881 3.098840 14 C 1.539925 2.172978 2.178958 1.502758 2.191924 15 H 2.172120 2.386458 2.594927 2.162691 3.066995 16 H 2.183388 3.067356 2.409333 2.146849 2.411475 11 12 13 14 15 11 C 0.000000 12 H 1.080002 0.000000 13 H 1.079546 1.800598 0.000000 14 C 2.505939 3.501700 2.799957 0.000000 15 H 2.699826 3.764716 2.589392 1.109182 0.000000 16 H 3.326932 4.222880 3.746206 1.108802 1.766256 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): 5.6015442 2.2972877 1.8727456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3129565454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000128 -0.000066 -0.000052 Rot= 1.000000 -0.000190 -0.000091 0.000078 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.322411884104E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.17D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.15D-05 Max=2.41D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.18D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.00D-07 Max=4.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.43D-08 Max=8.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=9.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000426859 0.000405479 0.000201138 2 1 -0.000097817 0.000075269 0.000141490 3 6 -0.000170489 0.000434882 -0.000431670 4 1 -0.000116798 0.000043784 -0.000004323 5 1 0.000039739 -0.000005877 -0.000158973 6 6 0.000531627 -0.000321185 0.000511708 7 1 0.000086282 -0.000098906 -0.000201322 8 1 0.000232515 -0.000140131 0.000159915 9 6 0.000268533 -0.000203196 0.000090069 10 1 0.000072152 -0.000014897 0.000075544 11 6 -0.000500518 -0.000419063 0.000396542 12 1 -0.000058488 -0.000037543 0.000094349 13 1 -0.000094404 -0.000036268 -0.000034639 14 6 0.000070237 0.000146889 -0.000624117 15 1 -0.000005169 0.000068734 -0.000230918 16 1 0.000169457 0.000102029 0.000015205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624117 RMS 0.000247008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000194 at pt 11 Maximum DWI gradient std dev = 0.100727027 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 16.88135 # OF POINTS ALONG THE PATH = 153 # 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 -0.032425 1.465967 -0.425508 2 1 0 -0.307345 1.461144 -1.481503 3 6 0 1.033573 2.128084 0.020033 4 1 0 1.686138 2.700993 -0.621718 5 1 0 1.340907 2.146890 1.055335 6 6 0 -0.944680 0.674162 0.466735 7 1 0 -0.554420 0.650344 1.505629 8 1 0 -1.928907 1.184231 0.527564 9 6 0 0.161860 -1.387086 -0.450974 10 1 0 0.444635 -1.182832 -1.485593 11 6 0 0.941197 -2.107615 0.352380 12 1 0 1.881023 -2.534798 0.035190 13 1 0 0.707561 -2.322319 1.384249 14 6 0 -1.142112 -0.769546 -0.030654 15 1 0 -1.622715 -1.367081 0.770704 16 1 0 -1.854204 -0.783803 -0.880341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091205 0.000000 3 C 1.331637 2.120726 0.000000 4 H 2.125381 2.500086 1.079773 0.000000 5 H 2.131336 3.102020 1.080119 1.799644 0.000000 6 C 1.501753 2.195716 2.495378 3.494849 2.781957 7 H 2.160327 3.105060 2.629150 3.708216 2.456558 8 H 2.141113 2.596631 3.150354 4.085335 3.449194 9 C 2.859774 3.065055 3.652143 4.366345 4.018470 10 H 2.892664 2.748837 3.684552 4.167939 4.283301 11 C 3.784645 4.202145 4.249721 4.962511 4.330672 12 H 4.458660 4.801757 4.739290 5.280437 4.821890 13 H 4.263087 4.853572 4.666203 5.496833 4.525830 14 C 2.526823 2.788867 3.623870 4.515861 3.981250 15 H 3.462096 3.847271 4.453712 5.425548 4.605655 16 H 2.930396 2.791767 4.198692 4.974406 4.748109 6 7 8 9 10 6 C 0.000000 7 H 1.110032 0.000000 8 H 1.110213 1.769423 0.000000 9 C 2.513039 2.914185 3.455505 0.000000 10 H 3.031536 3.647747 3.910178 1.091842 0.000000 11 C 3.362721 3.342633 4.370862 1.331129 2.116587 12 H 4.297471 4.270680 5.346885 2.123469 2.490744 13 H 3.542687 3.231726 4.469985 2.130843 3.098960 14 C 1.539698 2.172933 2.178967 1.502787 2.192127 15 H 2.172281 2.398202 2.581097 2.162777 3.065740 16 H 2.183463 3.072307 2.420937 2.147748 2.410439 11 12 13 14 15 11 C 0.000000 12 H 1.079986 0.000000 13 H 1.079554 1.800589 0.000000 14 C 2.505458 3.501399 2.798990 0.000000 15 H 2.701301 3.765731 2.592123 1.109145 0.000000 16 H 3.329616 4.225648 3.749405 1.108714 1.766281 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): 5.6392532 2.2816428 1.8681849 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2828583818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000117 -0.000071 -0.000053 Rot= 1.000000 -0.000186 -0.000094 0.000078 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.320774413576E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.14D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.35D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.49D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.16D-07 Max=3.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.00D-07 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.44D-08 Max=8.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.94D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000405964 0.000397759 0.000191037 2 1 -0.000088833 0.000071335 0.000143955 3 6 -0.000173887 0.000431469 -0.000393803 4 1 -0.000113674 0.000039726 0.000004134 5 1 0.000031993 -0.000002970 -0.000158658 6 6 0.000501031 -0.000280033 0.000438354 7 1 0.000074340 -0.000081282 -0.000191727 8 1 0.000220485 -0.000134300 0.000136792 9 6 0.000267392 -0.000209621 0.000102601 10 1 0.000067309 -0.000015534 0.000077116 11 6 -0.000491998 -0.000436115 0.000346590 12 1 -0.000059819 -0.000040039 0.000085843 13 1 -0.000089046 -0.000037748 -0.000040096 14 6 0.000101030 0.000141310 -0.000554149 15 1 0.000002596 0.000067576 -0.000207561 16 1 0.000157044 0.000088466 0.000019570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554149 RMS 0.000232363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 11 Maximum DWI gradient std dev = 0.102769621 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 17.14937 # OF POINTS ALONG THE PATH = 154 # 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 -0.040019 1.474643 -0.422919 2 1 0 -0.332329 1.480289 -1.474273 3 6 0 1.030055 2.137148 0.012083 4 1 0 1.668822 2.720557 -0.634094 5 1 0 1.354682 2.146038 1.042229 6 6 0 -0.933787 0.668300 0.474942 7 1 0 -0.523610 0.628485 1.505626 8 1 0 -1.917264 1.175859 0.562540 9 6 0 0.166802 -1.390431 -0.450020 10 1 0 0.463224 -1.183101 -1.480140 11 6 0 0.932362 -2.118076 0.360185 12 1 0 1.873851 -2.548986 0.053189 13 1 0 0.684552 -2.335648 1.388151 14 6 0 -1.138440 -0.767278 -0.042041 15 1 0 -1.635528 -1.369792 0.745366 16 1 0 -1.838496 -0.764992 -0.901680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091248 0.000000 3 C 1.331615 2.120568 0.000000 4 H 2.125331 2.499754 1.079784 0.000000 5 H 2.131342 3.101936 1.080121 1.799670 0.000000 6 C 1.501721 2.195568 2.495682 3.495038 2.782555 7 H 2.160818 3.105151 2.630706 3.709707 2.458798 8 H 2.141133 2.598712 3.148613 4.083875 3.446298 9 C 2.872657 3.088569 3.660951 4.380658 4.018019 10 H 2.904234 2.779674 3.684031 4.172266 4.270855 11 C 3.803473 4.232364 4.270556 4.994330 4.338917 12 H 4.480979 4.841015 4.761674 5.318127 4.826074 13 H 4.280572 4.877386 4.692423 5.533847 4.544694 14 C 2.525432 2.784360 3.625050 4.516219 3.984809 15 H 3.464297 3.840324 4.465610 5.436230 4.624991 16 H 2.911992 2.763637 4.181622 4.951963 4.738065 6 7 8 9 10 6 C 0.000000 7 H 1.110018 0.000000 8 H 1.110187 1.769548 0.000000 9 C 2.511020 2.894346 3.457521 0.000000 10 H 3.033426 3.629116 3.924788 1.091787 0.000000 11 C 3.355528 3.312927 4.360197 1.331158 2.116852 12 H 4.290878 4.237182 5.339144 2.123555 2.491307 13 H 3.532234 3.203051 4.447669 2.130815 3.099104 14 C 1.539492 2.172887 2.178960 1.502805 2.192343 15 H 2.172416 2.409869 2.567711 2.162815 3.064717 16 H 2.183555 3.076658 2.432499 2.148578 2.409843 11 12 13 14 15 11 C 0.000000 12 H 1.079968 0.000000 13 H 1.079565 1.800574 0.000000 14 C 2.504927 3.501064 2.797952 0.000000 15 H 2.702287 3.766344 2.593998 1.109112 0.000000 16 H 3.331785 4.227993 3.751807 1.108631 1.766278 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): 5.6802280 2.2648889 1.8628434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2476349895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000104 -0.000077 -0.000053 Rot= 1.000000 -0.000183 -0.000094 0.000077 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.319256229736E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=3.20D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.14D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.99D-08 Max=5.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.46D-08 Max=8.02D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.94D-09 Max=9.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000381113 0.000384063 0.000177404 2 1 -0.000078929 0.000065940 0.000144235 3 6 -0.000175059 0.000423756 -0.000355304 4 1 -0.000109216 0.000034989 0.000011868 5 1 0.000023939 0.000000435 -0.000156291 6 6 0.000464444 -0.000234677 0.000366219 7 1 0.000062826 -0.000063956 -0.000179333 8 1 0.000206039 -0.000126169 0.000114075 9 6 0.000268304 -0.000211539 0.000117832 10 1 0.000062485 -0.000015229 0.000080087 11 6 -0.000480681 -0.000448715 0.000292027 12 1 -0.000060365 -0.000041703 0.000076655 13 1 -0.000083251 -0.000039376 -0.000046982 14 6 0.000127676 0.000132338 -0.000481607 15 1 0.000009280 0.000064964 -0.000183449 16 1 0.000143620 0.000074878 0.000022564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481607 RMS 0.000216895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 15 Maximum DWI gradient std dev = 0.105095324 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26800 NET REACTION COORDINATE UP TO THIS POINT = 17.41737 # OF POINTS ALONG THE PATH = 155 # 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 -0.047694 1.483732 -0.420365 2 1 0 -0.357218 1.499853 -1.466714 3 6 0 1.026182 2.146767 0.004271 4 1 0 1.651091 2.740761 -0.645818 5 1 0 1.367921 2.145772 1.028904 6 6 0 -0.922990 0.662846 0.482431 7 1 0 -0.493854 0.608362 1.504677 8 1 0 -1.905598 1.166982 0.595554 9 6 0 0.172039 -1.393901 -0.448726 10 1 0 0.482315 -1.182781 -1.473931 11 6 0 0.923162 -2.129836 0.367537 12 1 0 1.865958 -2.564780 0.070463 13 1 0 0.660949 -2.351026 1.391165 14 6 0 -1.134100 -0.764931 -0.052693 15 1 0 -1.646769 -1.371574 0.721403 16 1 0 -1.822442 -0.747273 -0.921470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091289 0.000000 3 C 1.331593 2.120399 0.000000 4 H 2.125281 2.499405 1.079794 0.000000 5 H 2.131347 3.101841 1.080119 1.799691 0.000000 6 C 1.501679 2.195415 2.495983 3.495220 2.783159 7 H 2.161277 3.105251 2.632189 3.711137 2.460933 8 H 2.141081 2.600236 3.147210 4.082623 3.444088 9 C 2.886149 3.112913 3.670299 4.395665 4.017811 10 H 2.915683 2.810942 3.683309 4.176840 4.257669 11 C 3.823771 4.263624 4.293240 5.027871 4.349257 12 H 4.504822 4.881256 4.786259 5.357983 4.832799 13 H 4.299905 4.902388 4.720913 5.572789 4.566425 14 C 2.524271 2.780692 3.626024 4.516520 3.987749 15 H 3.466042 3.833522 4.476346 5.445775 4.642697 16 H 2.894516 2.737471 4.164988 4.930293 4.727799 6 7 8 9 10 6 C 0.000000 7 H 1.110005 0.000000 8 H 1.110166 1.769627 0.000000 9 C 2.509253 2.875457 3.459077 0.000000 10 H 3.034564 3.610153 3.937802 1.091737 0.000000 11 C 3.349709 3.286145 4.350044 1.331192 2.117136 12 H 4.285501 4.206484 5.331641 2.123647 2.491895 13 H 3.523930 3.178748 4.426798 2.130802 3.099271 14 C 1.539309 2.172843 2.178926 1.502812 2.192559 15 H 2.172517 2.421338 2.554818 2.162813 3.064006 16 H 2.183664 3.080435 2.443900 2.149318 2.409727 11 12 13 14 15 11 C 0.000000 12 H 1.079950 0.000000 13 H 1.079581 1.800553 0.000000 14 C 2.504373 3.500710 2.796896 0.000000 15 H 2.702726 3.766525 2.594893 1.109086 0.000000 16 H 3.333370 4.229840 3.753336 1.108557 1.766251 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): 5.7247335 2.2470215 1.8566450 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2069350222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000088 -0.000085 -0.000055 Rot= 1.000000 -0.000180 -0.000091 0.000076 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.317861019898E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.09D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.13D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.12D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.97D-08 Max=5.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.48D-08 Max=7.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.94D-09 Max=8.67D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000353115 0.000364844 0.000160717 2 1 -0.000068596 0.000059320 0.000141701 3 6 -0.000174256 0.000411973 -0.000317867 4 1 -0.000103499 0.000029906 0.000018285 5 1 0.000016058 0.000004188 -0.000151402 6 6 0.000423643 -0.000187395 0.000298097 7 1 0.000052284 -0.000047668 -0.000164152 8 1 0.000189271 -0.000115872 0.000092638 9 6 0.000272320 -0.000209397 0.000136010 10 1 0.000057783 -0.000014159 0.000085096 11 6 -0.000468330 -0.000455589 0.000234077 12 1 -0.000060094 -0.000042480 0.000067154 13 1 -0.000077239 -0.000040857 -0.000055823 14 6 0.000149740 0.000120552 -0.000409273 15 1 0.000014605 0.000060868 -0.000159209 16 1 0.000129423 0.000061767 0.000023950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468330 RMS 0.000201347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000216 at pt 15 Maximum DWI gradient std dev = 0.107476904 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 17.68535 # OF POINTS ALONG THE PATH = 156 # 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 -0.055397 1.493159 -0.417912 2 1 0 -0.381778 1.519545 -1.458953 3 6 0 1.021943 2.156941 -0.003398 4 1 0 1.633065 2.761465 -0.656889 5 1 0 1.380419 2.146300 1.015438 6 6 0 -0.912396 0.657915 0.489175 7 1 0 -0.465384 0.590256 1.502922 8 1 0 -1.894088 1.157810 0.626344 9 6 0 0.177650 -1.397366 -0.446995 10 1 0 0.502122 -1.181382 -1.466735 11 6 0 0.913595 -2.143030 0.374310 12 1 0 1.857392 -2.582177 0.086817 13 1 0 0.636638 -2.368959 1.393029 14 6 0 -1.129094 -0.762538 -0.062487 15 1 0 -1.656354 -1.372495 0.699072 16 1 0 -1.806124 -0.730864 -0.939633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091324 0.000000 3 C 1.331574 2.120223 0.000000 4 H 2.125232 2.499052 1.079801 0.000000 5 H 2.131350 3.101737 1.080113 1.799704 0.000000 6 C 1.501628 2.195259 2.496272 3.495390 2.783746 7 H 2.161696 3.105362 2.633561 3.712468 2.462905 8 H 2.140961 2.601230 3.146120 4.081569 3.442514 9 C 2.900051 3.137736 3.680042 4.411141 4.017827 10 H 2.926436 2.841891 3.681843 4.181019 4.243354 11 C 3.845573 4.295730 4.317887 5.063109 4.362032 12 H 4.530108 4.922134 4.813040 5.399808 4.842348 13 H 4.321386 4.928634 4.752077 5.613936 4.591661 14 C 2.523355 2.777859 3.626818 4.516794 3.990102 15 H 3.467375 3.826945 4.485939 5.454221 4.658754 16 H 2.878110 2.713447 4.148965 4.909615 4.717460 6 7 8 9 10 6 C 0.000000 7 H 1.109992 0.000000 8 H 1.110148 1.769662 0.000000 9 C 2.507747 2.857675 3.460213 0.000000 10 H 3.034709 3.590771 3.949003 1.091697 0.000000 11 C 3.345554 3.262851 4.340755 1.331230 2.117434 12 H 4.281567 4.179111 5.324678 2.123739 2.492490 13 H 3.518299 3.159664 4.408002 2.130810 3.099466 14 C 1.539148 2.172802 2.178862 1.502808 2.192763 15 H 2.172578 2.432483 2.542489 2.162789 3.063701 16 H 2.183792 3.083669 2.455018 2.149947 2.410146 11 12 13 14 15 11 C 0.000000 12 H 1.079933 0.000000 13 H 1.079601 1.800526 0.000000 14 C 2.503823 3.500354 2.795876 0.000000 15 H 2.702561 3.766245 2.594673 1.109063 0.000000 16 H 3.334296 4.231112 3.753898 1.108494 1.766203 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): 5.7730029 2.2280889 1.8495411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1606726812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000070 -0.000093 -0.000058 Rot= 1.000000 -0.000177 -0.000083 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.316587200129E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.12D-05 Max=2.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.10D-07 Max=4.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.00D-07 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.49D-08 Max=8.39D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.95D-09 Max=8.77D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000322822 0.000341035 0.000141663 2 1 -0.000058420 0.000051856 0.000135722 3 6 -0.000171893 0.000396642 -0.000282995 4 1 -0.000096657 0.000024909 0.000022834 5 1 0.000008893 0.000008080 -0.000143544 6 6 0.000380517 -0.000140640 0.000236344 7 1 0.000043152 -0.000033083 -0.000146425 8 1 0.000170397 -0.000103693 0.000073283 9 6 0.000280541 -0.000204452 0.000157387 10 1 0.000053163 -0.000012761 0.000093037 11 6 -0.000457013 -0.000455463 0.000173847 12 1 -0.000059020 -0.000042417 0.000057707 13 1 -0.000071131 -0.000041713 -0.000067401 14 6 0.000167136 0.000106740 -0.000339654 15 1 0.000018395 0.000055361 -0.000135437 16 1 0.000114763 0.000049598 0.000023633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457013 RMS 0.000186487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000006002 Current lowest Hessian eigenvalue = 0.0000012900 Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000210 at pt 13 Maximum DWI gradient std dev = 0.109593722 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26796 NET REACTION COORDINATE UP TO THIS POINT = 17.95331 # OF POINTS ALONG THE PATH = 157 # 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 -0.063058 1.502810 -0.415638 2 1 0 -0.405712 1.538981 -1.451171 3 6 0 1.017333 2.167641 -0.010918 4 1 0 1.614907 2.782462 -0.667332 5 1 0 1.391941 2.147848 1.001948 6 6 0 -0.902131 0.653621 0.495154 7 1 0 -0.438463 0.574432 1.500537 8 1 0 -1.882933 1.148586 0.654648 9 6 0 0.183714 -1.400661 -0.444721 10 1 0 0.522877 -1.178338 -1.458274 11 6 0 0.903670 -2.157755 0.380359 12 1 0 1.848233 -2.601107 0.102043 13 1 0 0.611499 -2.389950 1.393432 14 6 0 -1.123443 -0.760137 -0.071288 15 1 0 -1.664210 -1.372645 0.678635 16 1 0 -1.789649 -0.715983 -0.956084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091352 0.000000 3 C 1.331556 2.120047 0.000000 4 H 2.125188 2.498709 1.079805 0.000000 5 H 2.131349 3.101624 1.080103 1.799707 0.000000 6 C 1.501568 2.195103 2.496538 3.495542 2.784299 7 H 2.162069 3.105481 2.634796 3.713675 2.464673 8 H 2.140779 2.601743 3.145313 4.080694 3.441503 9 C 2.914085 3.162572 3.689971 4.426781 4.018033 10 H 2.935807 2.871611 3.678980 4.184023 4.227467 11 C 3.868838 4.328376 4.344544 5.099927 4.377557 12 H 4.556661 4.963171 4.841911 5.443270 4.854957 13 H 4.345267 4.956106 4.786285 5.657510 4.621034 14 C 2.522682 2.775817 3.627457 4.517060 3.991914 15 H 3.468337 3.820662 4.494416 5.461606 4.673164 16 H 2.862908 2.691702 4.133736 4.890142 4.707222 6 7 8 9 10 6 C 0.000000 7 H 1.109979 0.000000 8 H 1.110135 1.769653 0.000000 9 C 2.506492 2.841149 3.460968 0.000000 10 H 3.033579 3.570846 3.958148 1.091672 0.000000 11 C 3.343342 3.243604 4.332699 1.331272 2.117742 12 H 4.279287 4.155576 5.318568 2.123828 2.493076 13 H 3.515865 3.146657 4.391950 2.130845 3.099691 14 C 1.539009 2.172765 2.178768 1.502792 2.192942 15 H 2.172598 2.443171 2.530814 2.162761 3.063900 16 H 2.183940 3.086399 2.465720 2.150451 2.411171 11 12 13 14 15 11 C 0.000000 12 H 1.079916 0.000000 13 H 1.079628 1.800495 0.000000 14 C 2.503300 3.500010 2.794946 0.000000 15 H 2.701736 3.765479 2.593202 1.109044 0.000000 16 H 3.334480 4.231727 3.753386 1.108442 1.766138 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): 5.8251977 2.2082067 1.8415219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1090972925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000050 -0.000101 -0.000062 Rot= 1.000000 -0.000174 -0.000070 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.315428183212E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.03D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.10D-07 Max=4.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.50D-08 Max=8.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.96D-09 Max=8.70D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000291158 0.000314046 0.000120985 2 1 -0.000049004 0.000044067 0.000125879 3 6 -0.000168498 0.000378531 -0.000251834 4 1 -0.000088880 0.000020489 0.000025067 5 1 0.000002964 0.000011857 -0.000132425 6 6 0.000336935 -0.000096762 0.000182738 7 1 0.000035721 -0.000020729 -0.000126640 8 1 0.000149764 -0.000090073 0.000056620 9 6 0.000293913 -0.000198703 0.000182224 10 1 0.000048381 -0.000011735 0.000104973 11 6 -0.000448824 -0.000447281 0.000112305 12 1 -0.000057255 -0.000041642 0.000048708 13 1 -0.000064853 -0.000041299 -0.000082754 14 6 0.000180164 0.000091836 -0.000274881 15 1 0.000020604 0.000048671 -0.000112703 16 1 0.000100024 0.000038729 0.000021738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448824 RMS 0.000173114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000191 at pt 11 Maximum DWI gradient std dev = 0.111377668 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26792 NET REACTION COORDINATE UP TO THIS POINT = 18.22123 # OF POINTS ALONG THE PATH = 158 # 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 -0.070585 1.512532 -0.413631 2 1 0 -0.428672 1.557712 -1.443595 3 6 0 1.012364 2.178802 -0.018276 4 1 0 1.596818 2.803484 -0.677188 5 1 0 1.402238 2.150637 0.988596 6 6 0 -0.892338 0.650070 0.500368 7 1 0 -0.413381 0.561127 1.497723 8 1 0 -1.872348 1.139575 0.680214 9 6 0 0.190301 -1.403600 -0.441796 10 1 0 0.544791 -1.173071 -1.448242 11 6 0 0.893410 -2.174047 0.385522 12 1 0 1.838594 -2.621410 0.115928 13 1 0 0.585433 -2.414427 1.392020 14 6 0 -1.117198 -0.757765 -0.078962 15 1 0 -1.670287 -1.372135 0.660350 16 1 0 -1.773157 -0.702836 -0.970735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091372 0.000000 3 C 1.331540 2.119875 0.000000 4 H 2.125148 2.498387 1.079805 0.000000 5 H 2.131344 3.101507 1.080087 1.799697 0.000000 6 C 1.501503 2.194947 2.496778 3.495673 2.784806 7 H 2.162395 3.105602 2.635882 3.714741 2.466217 8 H 2.140547 2.601846 3.144748 4.079981 3.440968 9 C 2.927914 3.186864 3.699832 4.442213 4.018384 10 H 2.943054 2.899108 3.674027 4.185006 4.209564 11 C 3.893430 4.361147 4.373156 5.138088 4.396077 12 H 4.584198 5.003766 4.872648 5.487892 4.870769 13 H 4.371698 4.984678 4.823791 5.703606 4.655076 14 C 2.522231 2.774478 3.627967 4.517328 3.993249 15 H 3.468975 3.814734 4.501811 5.467977 4.685945 16 H 2.849030 2.672324 4.119483 4.872082 4.697278 6 7 8 9 10 6 C 0.000000 7 H 1.109967 0.000000 8 H 1.110126 1.769606 0.000000 9 C 2.505462 2.826007 3.461382 0.000000 10 H 3.030885 3.550245 3.964999 1.091668 0.000000 11 C 3.343310 3.228912 4.326240 1.331317 2.118060 12 H 4.278828 4.136338 5.313616 2.123908 2.493640 13 H 3.517100 3.140498 4.379302 2.130911 3.099952 14 C 1.538891 2.172733 2.178647 1.502766 2.193083 15 H 2.172582 2.453265 2.519903 2.162753 3.064695 16 H 2.184112 3.088669 2.475874 2.150817 2.412885 11 12 13 14 15 11 C 0.000000 12 H 1.079901 0.000000 13 H 1.079663 1.800463 0.000000 14 C 2.502827 3.499694 2.794149 0.000000 15 H 2.700210 3.764216 2.590364 1.109026 0.000000 16 H 3.333838 4.231608 3.751680 1.108404 1.766064 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): 5.8813563 2.1875656 1.8326257 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0528292895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000030 -0.000110 -0.000067 Rot= 1.000000 -0.000172 -0.000050 0.000067 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.314373001144E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.01D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.13D-07 Max=3.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.51D-08 Max=8.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.98D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000259063 0.000285612 0.000099554 2 1 -0.000040880 0.000036537 0.000112187 3 6 -0.000164671 0.000358657 -0.000225071 4 1 -0.000080425 0.000017088 0.000024795 5 1 -0.000001325 0.000015231 -0.000118148 6 6 0.000294560 -0.000057746 0.000138198 7 1 0.000030074 -0.000010893 -0.000105606 8 1 0.000127940 -0.000075634 0.000043021 9 6 0.000312851 -0.000194657 0.000210567 10 1 0.000042964 -0.000012002 0.000121950 11 6 -0.000445408 -0.000430400 0.000050394 12 1 -0.000054995 -0.000040362 0.000040518 13 1 -0.000058112 -0.000038852 -0.000102914 14 6 0.000189454 0.000076857 -0.000216511 15 1 0.000021338 0.000041168 -0.000091528 16 1 0.000085698 0.000029395 0.000018592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445408 RMS 0.000162028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 13 Maximum DWI gradient std dev = 0.113570991 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26789 NET REACTION COORDINATE UP TO THIS POINT = 18.48912 # OF POINTS ALONG THE PATH = 159 # 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 -0.077876 1.522147 -0.411979 2 1 0 -0.450289 1.575268 -1.436482 3 6 0 1.007069 2.190321 -0.025453 4 1 0 1.579034 2.824216 -0.686516 5 1 0 1.411077 2.154840 0.975578 6 6 0 -0.883161 0.647346 0.504833 7 1 0 -0.390420 0.550514 1.494696 8 1 0 -1.862546 1.131049 0.702834 9 6 0 0.197454 -1.406002 -0.438119 10 1 0 0.568006 -1.165097 -1.436338 11 6 0 0.882864 -2.191851 0.389642 12 1 0 1.828620 -2.642844 0.128275 13 1 0 0.558401 -2.442639 1.388438 14 6 0 -1.110434 -0.755463 -0.085390 15 1 0 -1.674580 -1.371091 0.644432 16 1 0 -1.756806 -0.691593 -0.983519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091385 0.000000 3 C 1.331527 2.119714 0.000000 4 H 2.125113 2.498094 1.079802 0.000000 5 H 2.131336 3.101390 1.080067 1.799675 0.000000 6 C 1.501434 2.194794 2.496987 3.495781 2.785259 7 H 2.162675 3.105722 2.636815 3.715664 2.467537 8 H 2.140283 2.601629 3.144383 4.079409 3.440806 9 C 2.941181 3.210026 3.709354 4.457040 4.018832 10 H 2.947500 2.923444 3.666361 4.183185 4.189283 11 C 3.919107 4.393542 4.403540 5.177230 4.417698 12 H 4.612347 5.043248 4.904902 5.533076 4.889789 13 H 4.400668 5.014101 4.864639 5.752121 4.694073 14 C 2.521972 2.773724 3.628368 4.517598 3.994188 15 H 3.469336 3.809216 4.508175 5.473393 4.697140 16 H 2.836566 2.655338 4.106376 4.855610 4.687827 6 7 8 9 10 6 C 0.000000 7 H 1.109955 0.000000 8 H 1.110120 1.769525 0.000000 9 C 2.504620 2.812352 3.461502 0.000000 10 H 3.026380 3.528861 3.969373 1.091689 0.000000 11 C 3.345617 3.219156 4.321693 1.331365 2.118386 12 H 4.280292 4.121744 5.310093 2.123978 2.494172 13 H 3.522338 3.141738 4.370616 2.131011 3.100252 14 C 1.538794 2.172710 2.178507 1.502728 2.193176 15 H 2.172538 2.462637 2.509870 2.162787 3.066142 16 H 2.184308 3.090532 2.485355 2.151041 2.415368 11 12 13 14 15 11 C 0.000000 12 H 1.079889 0.000000 13 H 1.079706 1.800430 0.000000 14 C 2.502420 3.499414 2.793519 0.000000 15 H 2.697977 3.762470 2.586110 1.109008 0.000000 16 H 3.332297 4.230691 3.748670 1.108382 1.765985 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): 5.9413376 2.1664283 1.8229432 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9928288586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= 0.000009 -0.000118 -0.000075 Rot= 1.000000 -0.000170 -0.000024 0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.313407361774E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.01D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.15D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.52D-08 Max=8.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.99D-09 Max=8.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000227573 0.000257534 0.000078227 2 1 -0.000034341 0.000029771 0.000095397 3 6 -0.000160866 0.000338074 -0.000202829 4 1 -0.000071630 0.000014976 0.000022180 5 1 -0.000003880 0.000018003 -0.000101456 6 6 0.000254724 -0.000024934 0.000102796 7 1 0.000026029 -0.000003580 -0.000084463 8 1 0.000105793 -0.000061162 0.000032518 9 6 0.000336775 -0.000194554 0.000241940 10 1 0.000036340 -0.000014463 0.000144438 11 6 -0.000447424 -0.000405011 -0.000010707 12 1 -0.000052525 -0.000038798 0.000033450 13 1 -0.000050474 -0.000033707 -0.000128356 14 6 0.000195803 0.000062792 -0.000165503 15 1 0.000020888 0.000033389 -0.000072391 16 1 0.000072361 0.000021669 0.000014759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447424 RMS 0.000153944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 13 Maximum DWI gradient std dev = 0.118433785 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26787 NET REACTION COORDINATE UP TO THIS POINT = 18.75699 # OF POINTS ALONG THE PATH = 160 # 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 -0.084826 1.531475 -0.410756 2 1 0 -0.470220 1.591226 -1.430088 3 6 0 1.001502 2.202063 -0.032420 4 1 0 1.561796 2.844337 -0.695379 5 1 0 1.418280 2.160550 0.963104 6 6 0 -0.874733 0.645496 0.508583 7 1 0 -0.369815 0.542662 1.491670 8 1 0 -1.853715 1.123249 0.722380 9 6 0 0.205177 -1.407725 -0.433614 10 1 0 0.592550 -1.154137 -1.422310 11 6 0 0.872104 -2.211012 0.392580 12 1 0 1.818471 -2.665098 0.138931 13 1 0 0.530457 -2.474566 1.382374 14 6 0 -1.103257 -0.753262 -0.090494 15 1 0 -1.677149 -1.369642 0.631017 16 1 0 -1.740757 -0.682349 -0.994412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091392 0.000000 3 C 1.331515 2.119566 0.000000 4 H 2.125084 2.497834 1.079796 0.000000 5 H 2.131327 3.101279 1.080044 1.799646 0.000000 6 C 1.501365 2.194648 2.497167 3.495869 2.785658 7 H 2.162914 3.105839 2.637608 3.716452 2.468650 8 H 2.140003 2.601188 3.144173 4.078958 3.440915 9 C 2.953561 3.231537 3.718287 4.470902 4.019332 10 H 2.948660 2.943902 3.655559 4.177997 4.166435 11 C 3.945539 4.425039 4.435380 5.216884 4.442338 12 H 4.640682 5.080967 4.938224 5.578157 4.911853 13 H 4.431958 5.044002 4.908603 5.802710 4.737966 14 C 2.521863 2.773422 3.628681 4.517866 3.994812 15 H 3.469476 3.804151 4.513579 5.477929 4.706827 16 H 2.825558 2.640686 4.094538 4.840846 4.679045 6 7 8 9 10 6 C 0.000000 7 H 1.109945 0.000000 8 H 1.110118 1.769420 0.000000 9 C 2.503929 2.800240 3.461385 0.000000 10 H 3.019926 3.506645 3.971196 1.091735 0.000000 11 C 3.350304 3.214511 4.319277 1.331412 2.118717 12 H 4.283693 4.111962 5.308195 2.124032 2.494666 13 H 3.531693 3.150571 4.366250 2.131143 3.100587 14 C 1.538715 2.172694 2.178359 1.502681 2.193216 15 H 2.172474 2.471184 2.500805 2.162878 3.068245 16 H 2.184528 3.092044 2.494056 2.151121 2.418678 11 12 13 14 15 11 C 0.000000 12 H 1.079881 0.000000 13 H 1.079757 1.800398 0.000000 14 C 2.502088 3.499178 2.793071 0.000000 15 H 2.695078 3.760281 2.580488 1.108988 0.000000 16 H 3.329805 4.228932 3.744271 1.108378 1.765910 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): 6.0048003 2.1451053 1.8126111 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9302908753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000012 -0.000125 -0.000083 Rot= 1.000000 -0.000168 0.000008 0.000056 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.312515160153E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.01D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.08D-05 Max=2.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=2.77D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.17D-07 Max=4.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.00D-09 Max=8.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000197706 0.000231283 0.000057798 2 1 -0.000029364 0.000024084 0.000076998 3 6 -0.000157385 0.000317819 -0.000184740 4 1 -0.000062913 0.000014159 0.000017792 5 1 -0.000004947 0.000020065 -0.000083714 6 6 0.000218350 0.000001157 0.000075778 7 1 0.000023184 0.000001499 -0.000064567 8 1 0.000084462 -0.000047535 0.000024799 9 6 0.000363833 -0.000199682 0.000275154 10 1 0.000028024 -0.000019729 0.000171739 11 6 -0.000454139 -0.000372380 -0.000069417 12 1 -0.000050185 -0.000037157 0.000027694 13 1 -0.000041521 -0.000025511 -0.000158414 14 6 0.000200001 0.000050504 -0.000122117 15 1 0.000019690 0.000025958 -0.000055726 16 1 0.000060619 0.000015467 0.000010943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454139 RMS 0.000149262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000169 at pt 13 Maximum DWI gradient std dev = 0.129346554 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26786 NET REACTION COORDINATE UP TO THIS POINT = 19.02485 # OF POINTS ALONG THE PATH = 161 # 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 -0.091351 1.540365 -0.410010 2 1 0 -0.488221 1.605291 -1.424617 3 6 0 0.995732 2.213878 -0.039150 4 1 0 1.545314 2.863568 -0.703836 5 1 0 1.423763 2.167753 0.951361 6 6 0 -0.867146 0.644523 0.511676 7 1 0 -0.351701 0.537514 1.488828 8 1 0 -1.845989 1.116354 0.738852 9 6 0 0.213424 -1.408701 -0.428242 10 1 0 0.618319 -1.140199 -1.405995 11 6 0 0.861224 -2.231280 0.394251 12 1 0 1.808301 -2.687842 0.147818 13 1 0 0.501754 -2.509879 1.373618 14 6 0 -1.095781 -0.751189 -0.094259 15 1 0 -1.678131 -1.367904 0.620121 16 1 0 -1.725142 -0.675104 -1.003462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091397 0.000000 3 C 1.331506 2.119437 0.000000 4 H 2.125059 2.497609 1.079789 0.000000 5 H 2.131319 3.101180 1.080023 1.799614 0.000000 6 C 1.501298 2.194514 2.497319 3.495940 2.786004 7 H 2.163118 3.105954 2.638274 3.717119 2.469580 8 H 2.139725 2.600613 3.144078 4.078608 3.441203 9 C 2.964829 3.251034 3.726457 4.483544 4.019858 10 H 2.946361 2.960151 3.641503 4.169233 4.141065 11 C 3.972347 4.455172 4.468261 5.256543 4.469710 12 H 4.668788 5.116401 4.972131 5.622511 4.936634 13 H 4.465152 5.073933 4.955181 5.854808 4.786298 14 C 2.521864 2.773443 3.628924 4.518123 3.995203 15 H 3.469448 3.799570 4.518114 5.481680 4.715119 16 H 2.815982 2.628221 4.084026 4.827821 4.671057 6 7 8 9 10 6 C 0.000000 7 H 1.109937 0.000000 8 H 1.110120 1.769298 0.000000 9 C 2.503359 2.789674 3.461097 0.000000 10 H 3.011528 3.483627 3.970543 1.091803 0.000000 11 C 3.357274 3.214888 4.319074 1.331456 2.119044 12 H 4.288947 4.106925 5.308018 2.124071 2.495113 13 H 3.545008 3.166744 4.366279 2.131297 3.100945 14 C 1.538650 2.172689 2.178211 1.502626 2.193198 15 H 2.172400 2.478848 2.492752 2.163033 3.070941 16 H 2.184769 3.093265 2.501915 2.151065 2.422840 11 12 13 14 15 11 C 0.000000 12 H 1.079876 0.000000 13 H 1.079813 1.800367 0.000000 14 C 2.501835 3.498988 2.792807 0.000000 15 H 2.691609 3.757727 2.573668 1.108967 0.000000 16 H 3.326346 4.226319 3.738446 1.108392 1.765843 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): 6.0712401 2.1239109 1.8017943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8664651373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000032 -0.000131 -0.000093 Rot= 1.000000 -0.000165 0.000043 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.311680300388E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.07D-05 Max=2.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.19D-07 Max=4.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.01D-09 Max=8.32D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000170376 0.000207766 0.000038969 2 1 -0.000025623 0.000019515 0.000058924 3 6 -0.000154298 0.000298734 -0.000170101 4 1 -0.000054713 0.000014321 0.000012514 5 1 -0.000005079 0.000021471 -0.000066653 6 6 0.000185976 0.000020864 0.000055803 7 1 0.000021016 0.000004856 -0.000047230 8 1 0.000065188 -0.000035569 0.000019287 9 6 0.000391060 -0.000209871 0.000308322 10 1 0.000017934 -0.000027812 0.000201676 11 6 -0.000463486 -0.000334833 -0.000123824 12 1 -0.000048241 -0.000035561 0.000023253 13 1 -0.000031150 -0.000014476 -0.000190913 14 6 0.000202621 0.000040534 -0.000086012 15 1 0.000018224 0.000019458 -0.000041829 16 1 0.000050947 0.000010604 0.000007815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463486 RMS 0.000147787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 15 Maximum DWI gradient std dev = 0.147911212 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26787 NET REACTION COORDINATE UP TO THIS POINT = 19.29271 # OF POINTS ALONG THE PATH = 162 # 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 -0.097399 1.548715 -0.409756 2 1 0 -0.504182 1.617337 -1.420191 3 6 0 0.989834 2.225634 -0.045622 4 1 0 1.529732 2.881725 -0.711944 5 1 0 1.427551 2.176335 0.940474 6 6 0 -0.860433 0.644378 0.514185 7 1 0 -0.336072 0.534881 1.486299 8 1 0 -1.839418 1.110454 0.752393 9 6 0 0.222116 -1.408943 -0.422003 10 1 0 0.645098 -1.123576 -1.387337 11 6 0 0.850318 -2.252354 0.394633 12 1 0 1.798233 -2.710769 0.154953 13 1 0 0.472514 -2.548002 1.362088 14 6 0 -1.088117 -0.749255 -0.096739 15 1 0 -1.677732 -1.365974 0.611618 16 1 0 -1.710034 -0.669747 -1.010800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091403 0.000000 3 C 1.331499 2.119328 0.000000 4 H 2.125038 2.497418 1.079782 0.000000 5 H 2.131315 3.101099 1.080006 1.799584 0.000000 6 C 1.501237 2.194396 2.497447 3.495998 2.786303 7 H 2.163297 3.106068 2.638836 3.717684 2.470357 8 H 2.139461 2.599982 3.144061 4.078340 3.441593 9 C 2.974892 3.268373 3.733792 4.494859 4.020403 10 H 2.940766 2.972293 3.624396 4.157063 4.113435 11 C 3.999168 4.483611 4.501740 5.295743 4.499381 12 H 4.696331 5.149241 5.006177 5.665650 4.963691 13 H 4.499703 5.103436 5.003685 5.907729 4.838307 14 C 2.521938 2.773673 3.629112 4.518365 3.995432 15 H 3.469304 3.795473 4.521894 5.484760 4.722169 16 H 2.807743 2.617715 4.074811 4.816467 4.663914 6 7 8 9 10 6 C 0.000000 7 H 1.109933 0.000000 8 H 1.110127 1.769168 0.000000 9 C 2.502896 2.780583 3.460707 0.000000 10 H 3.001344 3.459907 3.967638 1.091887 0.000000 11 C 3.366306 3.219928 4.321013 1.331493 2.119357 12 H 4.295877 4.106334 5.309537 2.124093 2.495508 13 H 3.561878 3.189577 4.370475 2.131463 3.101308 14 C 1.538597 2.172692 2.178071 1.502563 2.193124 15 H 2.172323 2.485632 2.485690 2.163248 3.074104 16 H 2.185023 3.094253 2.508925 2.150883 2.427836 11 12 13 14 15 11 C 0.000000 12 H 1.079876 0.000000 13 H 1.079867 1.800333 0.000000 14 C 2.501657 3.498843 2.792712 0.000000 15 H 2.687711 3.754910 2.565921 1.108945 0.000000 16 H 3.321940 4.222876 3.731213 1.108426 1.765790 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): 6.1400871 2.1031139 1.7906599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8024697820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000050 -0.000136 -0.000103 Rot= 1.000000 -0.000161 0.000080 0.000042 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.310888431042E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=2.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.87D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000146234 0.000187294 0.000022273 2 1 -0.000022654 0.000015898 0.000042909 3 6 -0.000151518 0.000281356 -0.000158115 4 1 -0.000047407 0.000015001 0.000007248 5 1 -0.000004888 0.000022373 -0.000051768 6 6 0.000157811 0.000035168 0.000041282 7 1 0.000019063 0.000007055 -0.000033312 8 1 0.000048940 -0.000025787 0.000015306 9 6 0.000415310 -0.000223806 0.000339394 10 1 0.000006464 -0.000038150 0.000231170 11 6 -0.000472862 -0.000295144 -0.000172162 12 1 -0.000046835 -0.000034074 0.000019941 13 1 -0.000019640 -0.000001311 -0.000222780 14 6 0.000204031 0.000033041 -0.000056416 15 1 0.000016886 0.000014257 -0.000030765 16 1 0.000043533 0.000006828 0.000005796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472862 RMS 0.000148689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000216 at pt 17 Maximum DWI gradient std dev = 0.172266881 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26790 NET REACTION COORDINATE UP TO THIS POINT = 19.56061 # OF POINTS ALONG THE PATH = 163 # 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 -0.102957 1.556486 -0.409973 2 1 0 -0.518140 1.627400 -1.416835 3 6 0 0.983872 2.237229 -0.051831 4 1 0 1.515103 2.898737 -0.719754 5 1 0 1.429763 2.186116 0.930489 6 6 0 -0.854568 0.644974 0.516192 7 1 0 -0.322787 0.534476 1.484153 8 1 0 -1.833973 1.105548 0.763269 9 6 0 0.231152 -1.408534 -0.414928 10 1 0 0.672621 -1.104764 -1.366376 11 6 0 0.839464 -2.273936 0.393766 12 1 0 1.788341 -2.733642 0.160442 13 1 0 0.442969 -2.588222 1.347829 14 6 0 -1.080357 -0.747456 -0.098051 15 1 0 -1.676197 -1.363917 0.605270 16 1 0 -1.695438 -0.666082 -1.016624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091411 0.000000 3 C 1.331493 2.119238 0.000000 4 H 2.125022 2.497258 1.079778 0.000000 5 H 2.131315 3.101036 1.079993 1.799559 0.000000 6 C 1.501184 2.194297 2.497556 3.496047 2.786562 7 H 2.163456 3.106184 2.639313 3.718168 2.471010 8 H 2.139219 2.599346 3.144096 4.078136 3.442029 9 C 2.983789 3.283619 3.740323 4.504890 4.020986 10 H 2.932316 2.980801 3.604695 4.141970 4.083962 11 C 4.025703 4.510187 4.535418 5.334131 4.530848 12 H 4.723090 5.179416 5.040019 5.707285 4.992552 13 H 4.535031 5.132111 5.053375 5.960795 4.893080 14 C 2.522054 2.774026 3.629259 4.518589 3.995553 15 H 3.469086 3.791831 4.525042 5.487286 4.728160 16 H 2.800685 2.608881 4.066786 4.806625 4.657593 6 7 8 9 10 6 C 0.000000 7 H 1.109932 0.000000 8 H 1.110139 1.769033 0.000000 9 C 2.502532 2.772840 3.460274 0.000000 10 H 2.989640 3.435616 3.962812 1.091982 0.000000 11 C 3.377094 3.229078 4.324894 1.331521 2.119646 12 H 4.304251 4.109705 5.312621 2.124100 2.495847 13 H 3.581728 3.218106 4.378368 2.131629 3.101660 14 C 1.538550 2.172702 2.177942 1.502495 2.193000 15 H 2.172247 2.491596 2.479539 2.163510 3.077579 16 H 2.185282 3.095060 2.515131 2.150587 2.433613 11 12 13 14 15 11 C 0.000000 12 H 1.079879 0.000000 13 H 1.079917 1.800295 0.000000 14 C 2.501547 3.498740 2.792761 0.000000 15 H 2.683546 3.751939 2.557574 1.108923 0.000000 16 H 3.316643 4.218650 3.722639 1.108477 1.765752 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): 6.2108198 2.0829024 1.7793542 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.7391504611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000066 -0.000138 -0.000114 Rot= 1.000000 -0.000156 0.000116 0.000035 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.310128131463E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.98D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.21D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=8.25D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000125525 0.000169727 0.000008012 2 1 -0.000020068 0.000012979 0.000029971 3 6 -0.000148923 0.000265927 -0.000148092 4 1 -0.000041198 0.000015745 0.000002653 5 1 -0.000004834 0.000022952 -0.000039879 6 6 0.000133823 0.000045307 0.000030728 7 1 0.000017048 0.000008569 -0.000023004 8 1 0.000036131 -0.000018306 0.000012272 9 6 0.000434308 -0.000239770 0.000366771 10 1 -0.000005691 -0.000049883 0.000257335 11 6 -0.000480121 -0.000255749 -0.000213347 12 1 -0.000045946 -0.000032701 0.000017474 13 1 -0.000007547 0.000013063 -0.000251128 14 6 0.000204440 0.000027803 -0.000032399 15 1 0.000015878 0.000010433 -0.000022321 16 1 0.000038226 0.000003904 0.000004954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480121 RMS 0.000150844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000253 at pt 17 Maximum DWI gradient std dev = 0.196882071 at pt 277 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26794 NET REACTION COORDINATE UP TO THIS POINT = 19.82855 # OF POINTS ALONG THE PATH = 164 # 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 -0.108043 1.563688 -0.410615 2 1 0 -0.530240 1.635636 -1.414495 3 6 0 0.977892 2.248610 -0.057787 4 1 0 1.501403 2.914632 -0.727314 5 1 0 1.430578 2.196899 0.921381 6 6 0 -0.849476 0.646204 0.517782 7 1 0 -0.311605 0.535964 1.482403 8 1 0 -1.829556 1.101563 0.771824 9 6 0 0.240434 -1.407600 -0.407070 10 1 0 0.700624 -1.084348 -1.343219 11 6 0 0.828711 -2.295763 0.391737 12 1 0 1.778654 -2.756309 0.164451 13 1 0 0.413324 -2.629823 1.330974 14 6 0 -1.072562 -0.745781 -0.098347 15 1 0 -1.673779 -1.361773 0.600764 16 1 0 -1.681300 -0.663862 -1.021168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091423 0.000000 3 C 1.331488 2.119165 0.000000 4 H 2.125009 2.497123 1.079775 0.000000 5 H 2.131320 3.100990 1.079985 1.799542 0.000000 6 C 1.501140 2.194216 2.497651 3.496092 2.786789 7 H 2.163601 3.106301 2.639724 3.718589 2.471569 8 H 2.139001 2.598740 3.144159 4.077980 3.442470 9 C 2.991656 3.296989 3.746161 4.513789 4.021647 10 H 2.921607 2.986373 3.582991 4.124612 4.053125 11 C 4.051746 4.534879 4.568989 5.371499 4.563637 12 H 4.748968 5.207038 5.073443 5.747319 5.022785 13 H 4.570611 5.159657 5.103578 6.013438 4.949729 14 C 2.522192 2.774438 3.629378 4.518796 3.995613 15 H 3.468824 3.788590 4.527683 5.489372 4.733284 16 H 2.794619 2.601411 4.059791 4.798080 4.652014 6 7 8 9 10 6 C 0.000000 7 H 1.109933 0.000000 8 H 1.110156 1.768898 0.000000 9 C 2.502272 2.766279 3.459848 0.000000 10 H 2.976734 3.410888 3.956441 1.092081 0.000000 11 C 3.389302 3.241690 4.330436 1.331539 2.119907 12 H 4.313815 4.116460 5.317072 2.124093 2.496131 13 H 3.603928 3.251255 4.389350 2.131787 3.101990 14 C 1.538507 2.172717 2.177824 1.502423 2.192834 15 H 2.172172 2.496840 2.474177 2.163802 3.081205 16 H 2.185537 3.095726 2.520620 2.150192 2.440100 11 12 13 14 15 11 C 0.000000 12 H 1.079885 0.000000 13 H 1.079957 1.800250 0.000000 14 C 2.501493 3.498674 2.792925 0.000000 15 H 2.679270 3.748918 2.548951 1.108903 0.000000 16 H 3.310522 4.213705 3.712818 1.108544 1.765729 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): 6.2830433 2.0633752 1.7679893 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6770347532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000080 -0.000140 -0.000126 Rot= 1.000000 -0.000152 0.000149 0.000029 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.309391313642E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.10D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.94D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.04D-07 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.53D-08 Max=8.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=8.21D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000108099 0.000154725 -0.000003777 2 1 -0.000017639 0.000010550 0.000020266 3 6 -0.000146423 0.000252391 -0.000139520 4 1 -0.000036117 0.000016289 -0.000000972 5 1 -0.000005110 0.000023337 -0.000031031 6 6 0.000113795 0.000052397 0.000022955 7 1 0.000014920 0.000009695 -0.000015905 8 1 0.000026584 -0.000012892 0.000009806 9 6 0.000447088 -0.000256452 0.000389639 10 1 -0.000017849 -0.000062192 0.000278391 11 6 -0.000484120 -0.000218073 -0.000247173 12 1 -0.000045464 -0.000031420 0.000015565 13 1 0.000004567 0.000027820 -0.000274171 14 6 0.000203998 0.000024359 -0.000013059 15 1 0.000015224 0.000007823 -0.000016100 16 1 0.000034646 0.000001644 0.000005087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484120 RMS 0.000153267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000286 at pt 17 Maximum DWI gradient std dev = 0.219719086 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26797 NET REACTION COORDINATE UP TO THIS POINT = 20.09652 # OF POINTS ALONG THE PATH = 165 # 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 -0.112699 1.570365 -0.411625 2 1 0 -0.540691 1.642262 -1.413069 3 6 0 0.971921 2.259762 -0.063512 4 1 0 1.488548 2.929510 -0.734667 5 1 0 1.430192 2.208502 0.913074 6 6 0 -0.845053 0.647955 0.519034 7 1 0 -0.302230 0.539009 1.481027 8 1 0 -1.826031 1.098387 0.778425 9 6 0 0.249874 -1.406284 -0.398490 10 1 0 0.728884 -1.062903 -1.318000 11 6 0 0.818083 -2.317635 0.388657 12 1 0 1.769159 -2.778689 0.167176 13 1 0 0.383725 -2.672171 1.311702 14 6 0 -1.064768 -0.744211 -0.097789 15 1 0 -1.670707 -1.359560 0.597774 16 1 0 -1.667530 -0.662830 -1.024668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091437 0.000000 3 C 1.331485 2.119105 0.000000 4 H 2.125000 2.497008 1.079776 0.000000 5 H 2.131328 3.100959 1.079981 1.799530 0.000000 6 C 1.501103 2.194152 2.497735 3.496134 2.786991 7 H 2.163735 3.106416 2.640086 3.718963 2.472057 8 H 2.138805 2.598181 3.144230 4.077854 3.442887 9 C 2.998677 3.308775 3.751460 4.521773 4.022441 10 H 2.909274 2.989779 3.559903 4.105694 4.021395 11 C 4.077174 4.557770 4.602248 5.407764 4.597349 12 H 4.773958 5.232340 5.106348 5.785810 5.054042 13 H 4.606018 5.185871 5.153751 6.065236 5.007492 14 C 2.522338 2.774864 3.629481 4.518989 3.995646 15 H 3.468535 3.785678 4.529931 5.491121 4.737727 16 H 2.789351 2.595009 4.053649 4.790599 4.647072 6 7 8 9 10 6 C 0.000000 7 H 1.109936 0.000000 8 H 1.110176 1.768763 0.000000 9 C 2.502121 2.760719 3.459463 0.000000 10 H 2.962939 3.385835 3.948894 1.092181 0.000000 11 C 3.402609 3.257115 4.337335 1.331550 2.120138 12 H 4.324326 4.126013 5.322663 2.124077 2.496365 13 H 3.627872 3.287992 4.402786 2.131934 3.102291 14 C 1.538464 2.172736 2.177714 1.502347 2.192640 15 H 2.172100 2.501485 2.469466 2.164106 3.084839 16 H 2.185781 3.096284 2.525501 2.149711 2.447224 11 12 13 14 15 11 C 0.000000 12 H 1.079893 0.000000 13 H 1.079988 1.800198 0.000000 14 C 2.501484 3.498636 2.793175 0.000000 15 H 2.675017 3.745934 2.540341 1.108884 0.000000 16 H 3.303655 4.208109 3.701854 1.108625 1.765718 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): 6.3565096 2.0445572 1.7566423 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6163672230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000092 -0.000140 -0.000137 Rot= 1.000000 -0.000147 0.000180 0.000024 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.308672959261E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.14D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=9.89D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=2.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.04D-07 Max=4.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.52D-08 Max=8.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=8.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000093525 0.000141867 -0.000013243 2 1 -0.000015294 0.000008472 0.000013385 3 6 -0.000143982 0.000240524 -0.000132033 4 1 -0.000032056 0.000016530 -0.000003611 5 1 -0.000005716 0.000023602 -0.000024790 6 6 0.000097380 0.000057265 0.000017119 7 1 0.000012751 0.000010586 -0.000011317 8 1 0.000019768 -0.000009136 0.000007713 9 6 0.000453804 -0.000273139 0.000407832 10 1 -0.000029553 -0.000074496 0.000293832 11 6 -0.000484631 -0.000182544 -0.000274111 12 1 -0.000045252 -0.000030199 0.000014004 13 1 0.000016299 0.000042417 -0.000291394 14 6 0.000202829 0.000022187 0.000002380 15 1 0.000014841 0.000006146 -0.000011638 16 1 0.000032337 -0.000000084 0.000005873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484631 RMS 0.000155339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000315 at pt 17 Maximum DWI gradient std dev = 0.239042757 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26800 NET REACTION COORDINATE UP TO THIS POINT = 20.36452 # OF POINTS ALONG THE PATH = 166 # 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 -0.116971 1.576574 -0.412948 2 1 0 -0.549712 1.647499 -1.412436 3 6 0 0.965970 2.270698 -0.069034 4 1 0 1.476425 2.943506 -0.741852 5 1 0 1.428789 2.220780 0.905473 6 6 0 -0.841187 0.650122 0.520014 7 1 0 -0.294363 0.543306 1.479981 8 1 0 -1.823249 1.095894 0.783418 9 6 0 0.259403 -1.404719 -0.389246 10 1 0 0.757228 -1.040937 -1.290861 11 6 0 0.807582 -2.339407 0.384637 12 1 0 1.759823 -2.800756 0.168807 13 1 0 0.354269 -2.714750 1.290201 14 6 0 -1.056992 -0.742729 -0.096529 15 1 0 -1.667177 -1.357283 0.595991 16 1 0 -1.654023 -0.662748 -1.027341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091454 0.000000 3 C 1.331483 2.119056 0.000000 4 H 2.124992 2.496908 1.079778 0.000000 5 H 2.131340 3.100939 1.079980 1.799523 0.000000 6 C 1.501073 2.194102 2.497811 3.496175 2.787174 7 H 2.163860 3.106529 2.640411 3.719300 2.472495 8 H 2.138628 2.597680 3.144293 4.077741 3.443257 9 C 3.005051 3.319281 3.756390 4.529077 4.023432 10 H 2.895915 2.991749 3.536009 4.085883 3.989194 11 C 4.101932 4.578989 4.635080 5.442931 4.631681 12 H 4.798106 5.255593 5.138717 5.822899 5.086067 13 H 4.640932 5.210629 5.203498 6.115909 5.065774 14 C 2.522484 2.775272 3.629583 4.519178 3.995685 15 H 3.468229 3.783018 4.531883 5.492618 4.741658 16 H 2.784703 2.589410 4.048187 4.783960 4.642654 6 7 8 9 10 6 C 0.000000 7 H 1.109938 0.000000 8 H 1.110199 1.768629 0.000000 9 C 2.502084 2.755987 3.459140 0.000000 10 H 2.948538 3.360540 3.940500 1.092281 0.000000 11 C 3.416731 3.274766 4.345295 1.331553 2.120342 12 H 4.335569 4.137826 5.329169 2.124053 2.496555 13 H 3.653036 3.327412 4.418080 2.132070 3.102565 14 C 1.538418 2.172757 2.177611 1.502268 2.192431 15 H 2.172029 2.505653 2.465272 2.164406 3.088369 16 H 2.186009 3.096757 2.529883 2.149159 2.454913 11 12 13 14 15 11 C 0.000000 12 H 1.079903 0.000000 13 H 1.080010 1.800140 0.000000 14 C 2.501507 3.498618 2.793483 0.000000 15 H 2.670893 3.743051 2.531974 1.108867 0.000000 16 H 3.296113 4.201927 3.689844 1.108717 1.765718 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): 6.4310948 2.0264241 1.7453621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5571890986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000102 -0.000139 -0.000148 Rot= 1.000000 -0.000143 0.000207 0.000019 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.307970505393E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.18D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.81D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=2.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.30D-06 Max=2.69D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.04D-07 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.52D-08 Max=8.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=8.10D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000081251 0.000130761 -0.000020650 2 1 -0.000013031 0.000006664 0.000008706 3 6 -0.000141592 0.000229997 -0.000125377 4 1 -0.000028842 0.000016485 -0.000005425 5 1 -0.000006555 0.000023777 -0.000020528 6 6 0.000084149 0.000060446 0.000012668 7 1 0.000010659 0.000011284 -0.000008509 8 1 0.000015035 -0.000006591 0.000005905 9 6 0.000455241 -0.000289532 0.000421600 10 1 -0.000040617 -0.000086492 0.000304055 11 6 -0.000482017 -0.000148958 -0.000294967 12 1 -0.000045206 -0.000029000 0.000012671 13 1 0.000027481 0.000056603 -0.000303196 14 6 0.000201032 0.000020821 0.000014530 15 1 0.000014629 0.000005128 -0.000008510 16 1 0.000030886 -0.000001393 0.000007026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482017 RMS 0.000156791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000337 at pt 17 Maximum DWI gradient std dev = 0.255011184 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 20.63254 # OF POINTS ALONG THE PATH = 167 # 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 -0.120907 1.582376 -0.414529 2 1 0 -0.557509 1.651552 -1.412480 3 6 0 0.960036 2.281449 -0.074380 4 1 0 1.464913 2.956763 -0.748902 5 1 0 1.426528 2.233624 0.898479 6 6 0 -0.837768 0.652615 0.520778 7 1 0 -0.287724 0.548592 1.479213 8 1 0 -1.821066 1.093964 0.787111 9 6 0 0.268967 -1.403027 -0.379389 10 1 0 0.785528 -1.018867 -1.261929 11 6 0 0.797195 -2.360977 0.379781 12 1 0 1.750602 -2.822513 0.169519 13 1 0 0.325010 -2.757158 1.266650 14 6 0 -1.049237 -0.741316 -0.094700 15 1 0 -1.663348 -1.354942 0.595147 16 1 0 -1.640679 -0.663411 -1.029369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091473 0.000000 3 C 1.331481 2.119015 0.000000 4 H 2.124987 2.496818 1.079782 0.000000 5 H 2.131354 3.100926 1.079980 1.799519 0.000000 6 C 1.501048 2.194062 2.497882 3.496216 2.787343 7 H 2.163978 3.106637 2.640711 3.719613 2.472902 8 H 2.138463 2.597245 3.144331 4.077623 3.443558 9 C 3.010958 3.328783 3.761113 4.535923 4.024689 10 H 2.882044 2.992917 3.511810 4.065758 3.956885 11 C 4.126000 4.598675 4.667430 5.477055 4.666419 12 H 4.821484 5.277059 5.170581 5.858766 5.118684 13 H 4.675122 5.233861 5.252540 6.165284 5.124139 14 C 2.522625 2.775637 3.629697 4.519372 3.995759 15 H 3.467912 3.780536 4.533625 5.493932 4.745224 16 H 2.780520 2.584392 4.043256 4.777972 4.638660 6 7 8 9 10 6 C 0.000000 7 H 1.109940 0.000000 8 H 1.110223 1.768495 0.000000 9 C 2.502165 2.751931 3.458890 0.000000 10 H 2.933767 3.335065 3.931532 1.092379 0.000000 11 C 3.431432 3.294145 4.354058 1.331552 2.120521 12 H 4.347362 4.151436 5.336386 2.124025 2.496708 13 H 3.678985 3.368770 4.434720 2.132195 3.102812 14 C 1.538369 2.172779 2.177513 1.502189 2.192218 15 H 2.171958 2.509454 2.461476 2.164688 3.091710 16 H 2.186218 3.097164 2.533871 2.148547 2.463110 11 12 13 14 15 11 C 0.000000 12 H 1.079912 0.000000 13 H 1.080025 1.800078 0.000000 14 C 2.501548 3.498612 2.793823 0.000000 15 H 2.666975 3.740318 2.524023 1.108854 0.000000 16 H 3.287957 4.195216 3.676876 1.108819 1.765725 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): 6.5067584 2.0089255 1.7341787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4994195821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000110 -0.000137 -0.000159 Rot= 1.000000 -0.000139 0.000232 0.000016 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.307283166451E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.22D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.02D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.29D-06 Max=2.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.52D-08 Max=8.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000070697 0.000121007 -0.000026297 2 1 -0.000010876 0.000005075 0.000005629 3 6 -0.000139275 0.000220478 -0.000119338 4 1 -0.000026294 0.000016209 -0.000006598 5 1 -0.000007521 0.000023867 -0.000017684 6 6 0.000073648 0.000062275 0.000009211 7 1 0.000008731 0.000011803 -0.000006884 8 1 0.000011809 -0.000004886 0.000004357 9 6 0.000452355 -0.000305598 0.000431342 10 1 -0.000051048 -0.000098062 0.000309879 11 6 -0.000476808 -0.000116802 -0.000310619 12 1 -0.000045248 -0.000027790 0.000011509 13 1 0.000038101 0.000070310 -0.000310393 14 6 0.000198655 0.000019940 0.000023921 15 1 0.000014501 0.000004538 -0.000006357 16 1 0.000029968 -0.000002363 0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476808 RMS 0.000157565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000353 at pt 17 Maximum DWI gradient std dev = 0.268358340 at pt 181 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 20.90058 # OF POINTS ALONG THE PATH = 168 # 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 -0.124544 1.587823 -0.416326 2 1 0 -0.564252 1.654585 -1.413098 3 6 0 0.954112 2.292053 -0.079578 4 1 0 1.453898 2.969415 -0.755844 5 1 0 1.423532 2.246966 0.892004 6 6 0 -0.834698 0.655359 0.521372 7 1 0 -0.282069 0.554653 1.478675 8 1 0 -1.819349 1.092489 0.789760 9 6 0 0.278526 -1.401306 -0.368964 10 1 0 0.813692 -0.997023 -1.231317 11 6 0 0.786906 -2.382279 0.374181 12 1 0 1.741452 -2.843975 0.169462 13 1 0 0.295975 -2.799092 1.241204 14 6 0 -1.041501 -0.739961 -0.092411 15 1 0 -1.659341 -1.352533 0.595021 16 1 0 -1.627410 -0.664649 -1.030901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091492 0.000000 3 C 1.331480 2.118978 0.000000 4 H 2.124982 2.496735 1.079787 0.000000 5 H 2.131369 3.100918 1.079982 1.799516 0.000000 6 C 1.501028 2.194030 2.497949 3.496256 2.787505 7 H 2.164089 3.106739 2.640995 3.719910 2.473293 8 H 2.138308 2.596883 3.144326 4.077485 3.443769 9 C 3.016554 3.337508 3.765775 4.542508 4.026284 10 H 2.868087 2.993794 3.487727 4.045809 3.924776 11 C 4.149380 4.616954 4.699281 5.510215 4.701419 12 H 4.844163 5.296963 5.201991 5.893588 5.151779 13 H 4.708425 5.255526 5.300695 6.213265 5.182280 14 C 2.522758 2.775938 3.629841 4.519582 3.995897 15 H 3.467581 3.778164 4.535221 5.495119 4.748547 16 H 2.776677 2.579773 4.038732 4.772477 4.635009 6 7 8 9 10 6 C 0.000000 7 H 1.109941 0.000000 8 H 1.110249 1.768361 0.000000 9 C 2.502366 2.748420 3.458719 0.000000 10 H 2.918814 3.309448 3.922209 1.092475 0.000000 11 C 3.446521 3.314843 4.363403 1.331549 2.120679 12 H 4.359556 4.166455 5.344139 2.123994 2.496829 13 H 3.705376 3.411471 4.452281 2.132311 3.103038 14 C 1.538315 2.172803 2.177417 1.502109 2.192015 15 H 2.171886 2.512983 2.457979 2.164942 3.094801 16 H 2.186404 3.097516 2.537554 2.147887 2.471765 11 12 13 14 15 11 C 0.000000 12 H 1.079922 0.000000 13 H 1.080034 1.800014 0.000000 14 C 2.501598 3.498612 2.794171 0.000000 15 H 2.663319 3.737766 2.516614 1.108844 0.000000 16 H 3.279243 4.188027 3.663020 1.108929 1.765736 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): 6.5835059 1.9920023 1.7231107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4429219914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000117 -0.000134 -0.000170 Rot= 1.000000 -0.000135 0.000254 0.000013 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.306611350499E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.92D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.02D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.28D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.19D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.51D-08 Max=8.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000061347 0.000112307 -0.000030496 2 1 -0.000008826 0.000003674 0.000003673 3 6 -0.000137012 0.000211637 -0.000113738 4 1 -0.000024251 0.000015769 -0.000007300 5 1 -0.000008541 0.000023869 -0.000015815 6 6 0.000065426 0.000062997 0.000006497 7 1 0.000007024 0.000012146 -0.000006004 8 1 0.000009626 -0.000003747 0.000003052 9 6 0.000445978 -0.000321335 0.000437421 10 1 -0.000060960 -0.000109172 0.000312198 11 6 -0.000469499 -0.000085527 -0.000321812 12 1 -0.000045336 -0.000026536 0.000010493 13 1 0.000048244 0.000083554 -0.000313896 14 6 0.000195716 0.000019200 0.000031006 15 1 0.000014401 0.000004221 -0.000004925 16 1 0.000029357 -0.000003057 0.000009645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469499 RMS 0.000157704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000364 at pt 17 Maximum DWI gradient std dev = 0.279989308 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 21.16862 # OF POINTS ALONG THE PATH = 169 # 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 -0.127912 1.592955 -0.418304 2 1 0 -0.570074 1.656725 -1.414207 3 6 0 0.948185 2.302550 -0.084649 4 1 0 1.443279 2.981579 -0.762701 5 1 0 1.419892 2.260764 0.885975 6 6 0 -0.831892 0.658290 0.521829 7 1 0 -0.277195 0.561317 1.478319 8 1 0 -1.817985 1.091385 0.791572 9 6 0 0.288046 -1.399636 -0.358009 10 1 0 0.841651 -0.975658 -1.199121 11 6 0 0.776697 -2.403266 0.367911 12 1 0 1.732334 -2.865161 0.168758 13 1 0 0.267178 -2.840328 1.213992 14 6 0 -1.033781 -0.738651 -0.089750 15 1 0 -1.655251 -1.350052 0.595438 16 1 0 -1.614150 -0.666330 -1.032048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091512 0.000000 3 C 1.331479 2.118945 0.000000 4 H 2.124977 2.496656 1.079793 0.000000 5 H 2.131387 3.100914 1.079983 1.799515 0.000000 6 C 1.501012 2.194005 2.498015 3.496297 2.787661 7 H 2.164196 3.106833 2.641272 3.720198 2.473681 8 H 2.138159 2.596605 3.144262 4.077308 3.443865 9 C 3.021962 3.345634 3.770502 4.548998 4.028287 10 H 2.854382 2.994775 3.464109 4.026431 3.893125 11 C 4.172077 4.633926 4.730636 5.542488 4.736588 12 H 4.866205 5.315480 5.233005 5.927524 5.185280 13 H 4.740725 5.275595 5.347843 6.259802 5.239989 14 C 2.522882 2.776155 3.630030 4.519823 3.996128 15 H 3.467237 3.775844 4.536728 5.496223 4.751727 16 H 2.773076 2.575408 4.034523 4.767354 4.631641 6 7 8 9 10 6 C 0.000000 7 H 1.109940 0.000000 8 H 1.110276 1.768227 0.000000 9 C 2.502685 2.745348 3.458625 0.000000 10 H 2.903825 3.283717 3.912696 1.092568 0.000000 11 C 3.461845 3.336532 4.373151 1.331545 2.120819 12 H 4.372027 4.182572 5.352282 2.123962 2.496924 13 H 3.731939 3.455054 4.470426 2.132420 3.103244 14 C 1.538256 2.172828 2.177323 1.502029 2.191831 15 H 2.171815 2.516317 2.454703 2.165161 3.097601 16 H 2.186568 3.097823 2.541004 2.147188 2.480838 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.080039 1.799948 0.000000 14 C 2.501645 3.498609 2.794509 0.000000 15 H 2.659962 3.735418 2.509833 1.108837 0.000000 16 H 3.270013 4.180401 3.648336 1.109046 1.765750 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): 6.6613584 1.9755970 1.7121708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3875437867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000123 -0.000131 -0.000180 Rot= 1.000000 -0.000131 0.000275 0.000010 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.305956218763E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=9.97D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.27D-06 Max=2.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.22D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.51D-08 Max=8.46D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000052777 0.000104378 -0.000033516 2 1 -0.000006869 0.000002430 0.000002503 3 6 -0.000134799 0.000203180 -0.000108421 4 1 -0.000022575 0.000015211 -0.000007664 5 1 -0.000009573 0.000023780 -0.000014609 6 6 0.000059052 0.000062772 0.000004335 7 1 0.000005553 0.000012318 -0.000005576 8 1 0.000008151 -0.000002973 0.000001970 9 6 0.000436836 -0.000336714 0.000440171 10 1 -0.000070513 -0.000119862 0.000311816 11 6 -0.000460496 -0.000054718 -0.000329185 12 1 -0.000045447 -0.000025219 0.000009618 13 1 0.000058048 0.000096411 -0.000314523 14 6 0.000192214 0.000018473 0.000036171 15 1 0.000014304 0.000004068 -0.000004010 16 1 0.000028893 -0.000003536 0.000010922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460496 RMS 0.000157295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 17 Maximum DWI gradient std dev = 0.290753136 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 21.43667 # OF POINTS ALONG THE PATH = 170 # 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 -0.131030 1.597803 -0.420438 2 1 0 -0.575071 1.658060 -1.415746 3 6 0 0.942242 2.312976 -0.089609 4 1 0 1.432973 2.993353 -0.769489 5 1 0 1.415669 2.275002 0.880335 6 6 0 -0.829280 0.661360 0.522176 7 1 0 -0.272937 0.568449 1.478110 8 1 0 -1.816880 1.090582 0.792710 9 6 0 0.297500 -1.398078 -0.346553 10 1 0 0.869348 -0.954963 -1.165419 11 6 0 0.766554 -2.423902 0.361032 12 1 0 1.723217 -2.886083 0.167504 13 1 0 0.238628 -2.880697 1.185121 14 6 0 -1.026076 -0.737381 -0.086783 15 1 0 -1.651149 -1.347496 0.596265 16 1 0 -1.600849 -0.668351 -1.032894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091532 0.000000 3 C 1.331478 2.118913 0.000000 4 H 2.124972 2.496577 1.079800 0.000000 5 H 2.131405 3.100912 1.079984 1.799513 0.000000 6 C 1.500999 2.193986 2.498080 3.496338 2.787816 7 H 2.164299 3.106918 2.641548 3.720483 2.474076 8 H 2.138011 2.596421 3.144119 4.077076 3.443821 9 C 3.027276 3.353287 3.775399 4.555529 4.030766 10 H 2.841191 2.996147 3.441236 4.007946 3.862156 11 C 4.194099 4.649658 4.761509 5.573944 4.771869 12 H 4.887652 5.332734 5.263673 5.960703 5.219149 13 H 4.771941 5.294047 5.393908 6.304873 5.297127 14 C 2.522997 2.776272 3.630284 4.520109 3.996485 15 H 3.466876 3.773526 4.538189 5.497278 4.754847 16 H 2.769643 2.571184 4.030560 4.762514 4.628516 6 7 8 9 10 6 C 0.000000 7 H 1.109937 0.000000 8 H 1.110304 1.768093 0.000000 9 C 2.503120 2.742631 3.458606 0.000000 10 H 2.888912 3.257890 3.903120 1.092659 0.000000 11 C 3.477283 3.358954 4.383158 1.331542 2.120944 12 H 4.384677 4.199538 5.360694 2.123932 2.496999 13 H 3.758469 3.499164 4.488893 2.132522 3.103433 14 C 1.538193 2.172855 2.177230 1.501950 2.191673 15 H 2.171742 2.519517 2.451588 2.165340 3.100084 16 H 2.186708 3.098090 2.544278 2.146460 2.490297 11 12 13 14 15 11 C 0.000000 12 H 1.079940 0.000000 13 H 1.080041 1.799883 0.000000 14 C 2.501683 3.498600 2.794820 0.000000 15 H 2.656929 3.733288 2.503740 1.108834 0.000000 16 H 3.260304 4.172374 3.632869 1.109168 1.765765 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): 6.7403338 1.9596583 1.7013695 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3331407684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000128 -0.000126 -0.000190 Rot= 1.000000 -0.000128 0.000294 0.000008 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.305319376176E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.35D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.26D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.21D-07 Max=4.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.50D-08 Max=8.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000044635 0.000097000 -0.000035587 2 1 -0.000004974 0.000001315 0.000001895 3 6 -0.000132620 0.000194848 -0.000103256 4 1 -0.000021164 0.000014568 -0.000007785 5 1 -0.000010606 0.000023596 -0.000013869 6 6 0.000054139 0.000061748 0.000002580 7 1 0.000004304 0.000012332 -0.000005413 8 1 0.000007150 -0.000002433 0.000001085 9 6 0.000425477 -0.000351683 0.000439854 10 1 -0.000079859 -0.000130168 0.000309360 11 6 -0.000450084 -0.000024066 -0.000333245 12 1 -0.000045565 -0.000023822 0.000008879 13 1 0.000067647 0.000108946 -0.000312928 14 6 0.000188126 0.000017654 0.000039769 15 1 0.000014195 0.000004011 -0.000003467 16 1 0.000028469 -0.000003846 0.000012129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450084 RMS 0.000156425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000376 at pt 19 Maximum DWI gradient std dev = 0.301382201 at pt 179 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 21.70472 # OF POINTS ALONG THE PATH = 171 # 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 -0.133910 1.602385 -0.422709 2 1 0 -0.579301 1.658643 -1.417670 3 6 0 0.936268 2.323366 -0.094470 4 1 0 1.422914 3.004815 -0.776223 5 1 0 1.410900 2.289683 0.875044 6 6 0 -0.826805 0.664531 0.522431 7 1 0 -0.269166 0.575946 1.478015 8 1 0 -1.815955 1.090033 0.793298 9 6 0 0.306863 -1.396680 -0.334623 10 1 0 0.896736 -0.935075 -1.130277 11 6 0 0.756465 -2.444162 0.353591 12 1 0 1.714079 -2.906748 0.165775 13 1 0 0.210337 -2.920073 1.154678 14 6 0 -1.018387 -0.736147 -0.083560 15 1 0 -1.647087 -1.344862 0.597407 16 1 0 -1.587476 -0.670639 -1.033496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091553 0.000000 3 C 1.331478 2.118883 0.000000 4 H 2.124966 2.496497 1.079807 0.000000 5 H 2.131426 3.100911 1.079985 1.799511 0.000000 6 C 1.500988 2.193971 2.498145 3.496379 2.787971 7 H 2.164399 3.106993 2.641828 3.720769 2.474488 8 H 2.137862 2.596345 3.143879 4.076771 3.443609 9 C 3.032562 3.360547 3.780551 4.562208 4.033791 10 H 2.828708 2.998108 3.419342 3.990608 3.832068 11 C 4.215442 4.664187 4.791911 5.604639 4.807233 12 H 4.908529 5.348802 5.294036 5.993222 5.253368 13 H 4.802009 5.310852 5.438842 6.348466 5.353607 14 C 2.523104 2.776268 3.630622 4.520456 3.996999 15 H 3.466498 3.771173 4.539638 5.498314 4.757971 16 H 2.766325 2.567014 4.026800 4.757898 4.625613 6 7 8 9 10 6 C 0.000000 7 H 1.109932 0.000000 8 H 1.110333 1.767959 0.000000 9 C 2.503664 2.740204 3.458656 0.000000 10 H 2.874157 3.231980 3.893571 1.092746 0.000000 11 C 3.492738 3.381907 4.393315 1.331540 2.121057 12 H 4.397423 4.217154 5.369281 2.123903 2.497058 13 H 3.784810 3.543532 4.507484 2.132619 3.103608 14 C 1.538124 2.172886 2.177137 1.501873 2.191548 15 H 2.171668 2.522625 2.448592 2.165476 3.102233 16 H 2.186826 3.098322 2.547419 2.145712 2.500120 11 12 13 14 15 11 C 0.000000 12 H 1.079947 0.000000 13 H 1.080041 1.799818 0.000000 14 C 2.501702 3.498578 2.795090 0.000000 15 H 2.654236 3.731385 2.498373 1.108834 0.000000 16 H 3.250147 4.163977 3.616655 1.109294 1.765779 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): 6.8204346 1.9441437 1.6907165 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2795877654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000133 -0.000121 -0.000199 Rot= 1.000000 -0.000125 0.000311 0.000007 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.304702668578E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.40D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.00D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.25D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.50D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.06D-09 Max=7.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000036643 0.000090017 -0.000036902 2 1 -0.000003098 0.000000308 0.000001711 3 6 -0.000130456 0.000186416 -0.000098132 4 1 -0.000019932 0.000013859 -0.000007729 5 1 -0.000011653 0.000023314 -0.000013477 6 6 0.000050339 0.000060044 0.000001129 7 1 0.000003250 0.000012206 -0.000005403 8 1 0.000006459 -0.000002041 0.000000365 9 6 0.000412330 -0.000366148 0.000436678 10 1 -0.000089127 -0.000140133 0.000305299 11 6 -0.000438465 0.000006612 -0.000334391 12 1 -0.000045678 -0.000022340 0.000008267 13 1 0.000077160 0.000121223 -0.000309602 14 6 0.000183429 0.000016687 0.000042106 15 1 0.000014075 0.000004004 -0.000003183 16 1 0.000028008 -0.000004028 0.000013261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438465 RMS 0.000155177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 19 Maximum DWI gradient std dev = 0.312421995 at pt 134 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 21.97277 # OF POINTS ALONG THE PATH = 172 # 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 -0.136549 1.606711 -0.425105 2 1 0 -0.582789 1.658496 -1.419952 3 6 0 0.930251 2.333749 -0.099240 4 1 0 1.413053 3.016023 -0.782910 5 1 0 1.405596 2.304824 0.870078 6 6 0 -0.824422 0.667772 0.522609 7 1 0 -0.265783 0.583728 1.478010 8 1 0 -1.815149 1.089703 0.793423 9 6 0 0.316110 -1.395477 -0.322241 10 1 0 0.923765 -0.916098 -1.093752 11 6 0 0.746425 -2.464022 0.345623 12 1 0 1.704905 -2.927153 0.163627 13 1 0 0.182321 -2.958363 1.122732 14 6 0 -1.010717 -0.734948 -0.080112 15 1 0 -1.643103 -1.342148 0.598799 16 1 0 -1.574021 -0.673140 -1.033889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091573 0.000000 3 C 1.331478 2.118852 0.000000 4 H 2.124959 2.496415 1.079815 0.000000 5 H 2.131449 3.100912 1.079985 1.799508 0.000000 6 C 1.500978 2.193961 2.498209 3.496420 2.788127 7 H 2.164496 3.107057 2.642118 3.721062 2.474926 8 H 2.137710 2.596395 3.143520 4.076374 3.443195 9 C 3.037864 3.367453 3.786030 4.569117 4.037429 10 H 2.817077 3.000774 3.398618 3.974620 3.803042 11 C 4.236099 4.677523 4.821857 5.634614 4.842670 12 H 4.928842 5.363716 5.324123 6.025152 5.287934 13 H 4.830878 5.325977 5.482615 6.390576 5.409379 14 C 2.523204 2.776125 3.631064 4.520881 3.997705 15 H 3.466100 3.768751 4.541104 5.499351 4.761151 16 H 2.763089 2.562832 4.023223 4.753474 4.622929 6 7 8 9 10 6 C 0.000000 7 H 1.109925 0.000000 8 H 1.110363 1.767825 0.000000 9 C 2.504313 2.738021 3.458770 0.000000 10 H 2.859619 3.206004 3.884110 1.092830 0.000000 11 C 3.508136 3.405238 4.403538 1.331541 2.121159 12 H 4.410199 4.235269 5.377970 2.123876 2.497103 13 H 3.810845 3.587957 4.526054 2.132712 3.103770 14 C 1.538052 2.172920 2.177045 1.501798 2.191461 15 H 2.171594 2.525672 2.445685 2.165566 3.104038 16 H 2.186922 3.098522 2.550456 2.144950 2.510287 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 H 1.080040 1.799756 0.000000 14 C 2.501698 3.498539 2.795309 0.000000 15 H 2.651894 3.729715 2.493759 1.108839 0.000000 16 H 3.239565 4.155235 3.599722 1.109424 1.765790 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): 6.9016414 1.9290187 1.6802218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2267820341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000137 -0.000116 -0.000208 Rot= 1.000000 -0.000123 0.000329 0.000005 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.304108055012E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0015 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.44D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.00D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.24D-06 Max=2.57D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.20D-07 Max=4.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.49D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000028575 0.000083322 -0.000037613 2 1 -0.000001197 -0.000000610 0.000001884 3 6 -0.000128303 0.000177703 -0.000092959 4 1 -0.000018814 0.000013093 -0.000007537 5 1 -0.000012736 0.000022928 -0.000013375 6 6 0.000047362 0.000057775 -0.000000106 7 1 0.000002355 0.000011952 -0.000005480 8 1 0.000005970 -0.000001735 -0.000000219 9 6 0.000397743 -0.000379993 0.000430823 10 1 -0.000098414 -0.000149795 0.000299949 11 6 -0.000425792 0.000037392 -0.000332955 12 1 -0.000045780 -0.000020773 0.000007770 13 1 0.000086688 0.000133289 -0.000304887 14 6 0.000178095 0.000015555 0.000043449 15 1 0.000013945 0.000004019 -0.000003067 16 1 0.000027453 -0.000004122 0.000014324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430823 RMS 0.000153625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000379 at pt 21 Maximum DWI gradient std dev = 0.324353580 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 22.24082 # OF POINTS ALONG THE PATH = 173 # 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 -0.138940 1.610779 -0.427622 2 1 0 -0.585528 1.657614 -1.422582 3 6 0 0.924178 2.344151 -0.103923 4 1 0 1.403355 3.027022 -0.789556 5 1 0 1.399746 2.320460 0.865428 6 6 0 -0.822096 0.671062 0.522717 7 1 0 -0.262715 0.591740 1.478078 8 1 0 -1.814411 1.089574 0.793148 9 6 0 0.325218 -1.394496 -0.309426 10 1 0 0.950384 -0.898106 -1.055893 11 6 0 0.736433 -2.483462 0.337154 12 1 0 1.695689 -2.947291 0.161094 13 1 0 0.154606 -2.995491 1.089340 14 6 0 -1.003076 -0.733786 -0.076461 15 1 0 -1.639222 -1.339352 0.600406 16 1 0 -1.560487 -0.675820 -1.034087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091595 0.000000 3 C 1.331479 2.118822 0.000000 4 H 2.124951 2.496328 1.079822 0.000000 5 H 2.131473 3.100913 1.079985 1.799504 0.000000 6 C 1.500970 2.193954 2.498274 3.496461 2.788287 7 H 2.164591 3.107109 2.642420 3.721364 2.475396 8 H 2.137554 2.596591 3.143019 4.075865 3.442544 9 C 3.043204 3.374011 3.791894 4.576322 4.041755 10 H 2.806396 3.004195 3.379225 3.960145 3.775257 11 C 4.256051 4.689644 4.851355 5.663894 4.878188 12 H 4.948581 5.377465 5.353954 6.056535 5.322863 13 H 4.858505 5.339376 5.525206 6.431197 5.464416 14 C 2.523297 2.775821 3.631633 4.521404 3.998640 15 H 3.465683 3.766239 4.542609 5.500409 4.764429 16 H 2.759915 2.558591 4.019825 4.749231 4.620479 6 7 8 9 10 6 C 0.000000 7 H 1.109917 0.000000 8 H 1.110394 1.767690 0.000000 9 C 2.505059 2.736050 3.458943 0.000000 10 H 2.845344 3.179978 3.874780 1.092909 0.000000 11 C 3.523417 3.428829 4.413765 1.331544 2.121252 12 H 4.422951 4.253767 5.386704 2.123854 2.497138 13 H 3.836485 3.632286 4.544504 2.132801 3.103919 14 C 1.537974 2.172958 2.176953 1.501724 2.191414 15 H 2.171519 2.528675 2.442851 2.165609 3.105493 16 H 2.186996 3.098692 2.553406 2.144181 2.520786 11 12 13 14 15 11 C 0.000000 12 H 1.079957 0.000000 13 H 1.080037 1.799695 0.000000 14 C 2.501667 3.498482 2.795466 0.000000 15 H 2.649911 3.728284 2.489914 1.108847 0.000000 16 H 3.228577 4.146170 3.582089 1.109556 1.765798 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): 6.9839121 1.9142566 1.6698959 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1746410681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000141 -0.000109 -0.000216 Rot= 1.000000 -0.000120 0.000346 0.000003 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.303537530434E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.48D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.23D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.19D-07 Max=4.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.49D-08 Max=8.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000020257 0.000076868 -0.000037830 2 1 0.000000787 -0.000001451 0.000002391 3 6 -0.000126160 0.000168529 -0.000087670 4 1 -0.000017760 0.000012273 -0.000007233 5 1 -0.000013900 0.000022438 -0.000013554 6 6 0.000044959 0.000055042 -0.000001191 7 1 0.000001583 0.000011602 -0.000005610 8 1 0.000005610 -0.000001489 -0.000000697 9 6 0.000381936 -0.000393147 0.000422373 10 1 -0.000107758 -0.000159145 0.000293509 11 6 -0.000412133 0.000068322 -0.000329158 12 1 -0.000045843 -0.000019123 0.000007364 13 1 0.000096268 0.000145134 -0.000298997 14 6 0.000172100 0.000014248 0.000044034 15 1 0.000013802 0.000004035 -0.000003048 16 1 0.000026765 -0.000004135 0.000015316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422373 RMS 0.000151823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000378 at pt 23 Maximum DWI gradient std dev = 0.337582204 at pt 133 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 22.50886 # OF POINTS ALONG THE PATH = 174 # 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 -0.141064 1.614580 -0.430258 2 1 0 -0.587480 1.655965 -1.425561 3 6 0 0.918036 2.354598 -0.108516 4 1 0 1.393798 3.037844 -0.796163 5 1 0 1.393320 2.336637 0.861096 6 6 0 -0.819799 0.674384 0.522759 7 1 0 -0.259912 0.599941 1.478206 8 1 0 -1.813703 1.089640 0.792508 9 6 0 0.334161 -1.393754 -0.296195 10 1 0 0.976539 -0.881151 -1.016750 11 6 0 0.726494 -2.502461 0.328202 12 1 0 1.686432 -2.967146 0.158199 13 1 0 0.127226 -3.031398 1.054547 14 6 0 -0.995476 -0.732664 -0.072615 15 1 0 -1.635463 -1.336474 0.602216 16 1 0 -1.546896 -0.678663 -1.034088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091617 0.000000 3 C 1.331480 2.118790 0.000000 4 H 2.124941 2.496237 1.079830 0.000000 5 H 2.131501 3.100916 1.079984 1.799499 0.000000 6 C 1.500964 2.193952 2.498339 3.496500 2.788450 7 H 2.164683 3.107145 2.642739 3.721678 2.475907 8 H 2.137391 2.596955 3.142350 4.075223 3.441613 9 C 3.048587 3.380189 3.798194 4.583870 4.046846 10 H 2.796727 3.008362 3.361306 3.947314 3.748889 11 C 4.275271 4.700503 4.880413 5.692493 4.913808 12 H 4.967720 5.390003 5.383543 6.087393 5.358181 13 H 4.884848 5.350992 5.566601 6.470320 5.518716 14 C 2.523387 2.775333 3.632355 4.522044 3.999846 15 H 3.465248 3.763621 4.544173 5.501504 4.767839 16 H 2.756798 2.554255 4.016621 4.745179 4.618293 6 7 8 9 10 6 C 0.000000 7 H 1.109906 0.000000 8 H 1.110427 1.767556 0.000000 9 C 2.505894 2.734272 3.459168 0.000000 10 H 2.831361 3.153925 3.865602 1.092982 0.000000 11 C 3.538533 3.452594 4.423955 1.331551 2.121336 12 H 4.435633 4.272562 5.395444 2.123835 2.497165 13 H 3.861667 3.676409 4.562766 2.132887 3.104057 14 C 1.537893 2.173001 2.176861 1.501654 2.191411 15 H 2.171444 2.531639 2.440084 2.165604 3.106593 16 H 2.187048 3.098834 2.556273 2.143413 2.531606 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.080034 1.799636 0.000000 14 C 2.501603 3.498402 2.795556 0.000000 15 H 2.648292 3.727094 2.486854 1.108858 0.000000 16 H 3.217201 4.136801 3.563769 1.109689 1.765800 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): 7.0671784 1.8998368 1.6597498 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1231024871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000144 -0.000102 -0.000223 Rot= 1.000000 -0.000117 0.000363 0.000001 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.302993081127E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.09D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.22D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.18D-07 Max=4.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.48D-08 Max=8.19D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.04D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000011524 0.000070658 -0.000037640 2 1 0.000002906 -0.000002217 0.000003265 3 6 -0.000124068 0.000158767 -0.000082208 4 1 -0.000016735 0.000011404 -0.000006835 5 1 -0.000015188 0.000021822 -0.000014050 6 6 0.000042938 0.000051918 -0.000002177 7 1 0.000000901 0.000011155 -0.000005777 8 1 0.000005330 -0.000001270 -0.000001096 9 6 0.000365169 -0.000405456 0.000411466 10 1 -0.000117184 -0.000168193 0.000286073 11 6 -0.000397600 0.000099304 -0.000323209 12 1 -0.000045867 -0.000017400 0.000007035 13 1 0.000105947 0.000156776 -0.000292055 14 6 0.000165423 0.000012802 0.000044033 15 1 0.000013644 0.000004039 -0.000003066 16 1 0.000025906 -0.000004108 0.000016240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411466 RMS 0.000149828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000377 at pt 23 Maximum DWI gradient std dev = 0.352486780 at pt 177 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 22.77691 # OF POINTS ALONG THE PATH = 175 # 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 -0.142894 1.618095 -0.433018 2 1 0 -0.588581 1.653495 -1.428903 3 6 0 0.911812 2.365113 -0.113016 4 1 0 1.384374 3.048511 -0.802729 5 1 0 1.386266 2.353420 0.857096 6 6 0 -0.817511 0.677725 0.522738 7 1 0 -0.257344 0.608303 1.478384 8 1 0 -1.812995 1.089907 0.791519 9 6 0 0.342910 -1.393267 -0.282569 10 1 0 1.002165 -0.865274 -0.976373 11 6 0 0.716617 -2.520999 0.318780 12 1 0 1.677138 -2.986700 0.154950 13 1 0 0.100227 -3.066033 1.018399 14 6 0 -0.987934 -0.731587 -0.068573 15 1 0 -1.631834 -1.333512 0.604242 16 1 0 -1.533286 -0.681664 -1.033874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091640 0.000000 3 C 1.331481 2.118758 0.000000 4 H 2.124929 2.496140 1.079838 0.000000 5 H 2.131532 3.100920 1.079982 1.799493 0.000000 6 C 1.500957 2.193955 2.498403 3.496539 2.788616 7 H 2.164772 3.107163 2.643078 3.722006 2.476466 8 H 2.137220 2.597517 3.141482 4.074423 3.440354 9 C 3.054005 3.385930 3.804973 4.591798 4.052789 10 H 2.788102 3.013213 3.344988 3.936235 3.724129 11 C 4.293723 4.710026 4.909037 5.720413 4.949563 12 H 4.986217 5.401248 5.412894 6.117730 5.393931 13 H 4.909865 5.360754 5.606792 6.507932 5.572287 14 C 2.523473 2.774635 3.633257 4.522827 4.001369 15 H 3.464799 3.760886 4.545813 5.502654 4.771407 16 H 2.753745 2.549801 4.013644 4.741347 4.616415 6 7 8 9 10 6 C 0.000000 7 H 1.109895 0.000000 8 H 1.110462 1.767421 0.000000 9 C 2.506812 2.732681 3.459443 0.000000 10 H 2.817694 3.127879 3.856592 1.093050 0.000000 11 C 3.553447 3.476466 4.434080 1.331561 2.121411 12 H 4.448208 4.291590 5.404162 2.123820 2.497184 13 H 3.886341 3.720240 4.580800 2.132968 3.104182 14 C 1.537808 2.173050 2.176770 1.501586 2.191452 15 H 2.171368 2.534560 2.437386 2.165552 3.107336 16 H 2.187079 3.098949 2.559055 2.142651 2.542741 11 12 13 14 15 11 C 0.000000 12 H 1.079961 0.000000 13 H 1.080030 1.799579 0.000000 14 C 2.501506 3.498299 2.795575 0.000000 15 H 2.647043 3.726149 2.484590 1.108873 0.000000 16 H 3.205447 4.127144 3.544771 1.109823 1.765797 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): 7.1513522 1.8857429 1.6497947 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0721172448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000147 -0.000093 -0.000229 Rot= 1.000000 -0.000114 0.000379 -0.000001 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.302476651799E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.55D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.21D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.16D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.48D-08 Max=8.11D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=7.53D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -0.000002247 0.000064762 -0.000037091 2 1 0.000005228 -0.000002901 0.000004579 3 6 -0.000122088 0.000148272 -0.000076543 4 1 -0.000015712 0.000010484 -0.000006346 5 1 -0.000016667 0.000021067 -0.000014936 6 6 0.000041156 0.000048476 -0.000003097 7 1 0.000000285 0.000010633 -0.000005981 8 1 0.000005103 -0.000001075 -0.000001435 9 6 0.000347574 -0.000416826 0.000398124 10 1 -0.000126625 -0.000176868 0.000277648 11 6 -0.000382213 0.000130246 -0.000315218 12 1 -0.000045817 -0.000015609 0.000006753 13 1 0.000115665 0.000168123 -0.000284070 14 6 0.000158047 0.000011236 0.000043604 15 1 0.000013463 0.000004019 -0.000003073 16 1 0.000024849 -0.000004040 0.000017080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416826 RMS 0.000147669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000351 at pt 38 Maximum DWI gradient std dev = 0.370824969 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 23.04495 # OF POINTS ALONG THE PATH = 176 # 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 -0.144392 1.621300 -0.435908 2 1 0 -0.588733 1.650124 -1.432632 3 6 0 0.905492 2.375723 -0.117413 4 1 0 1.375079 3.059038 -0.809249 5 1 0 1.378511 2.370889 0.853455 6 6 0 -0.815215 0.681079 0.522652 7 1 0 -0.254989 0.616811 1.478609 8 1 0 -1.812260 1.090391 0.790181 9 6 0 0.351433 -1.393046 -0.268567 10 1 0 1.027188 -0.850507 -0.934825 11 6 0 0.706815 -2.539055 0.308894 12 1 0 1.667816 -3.005927 0.151339 13 1 0 0.073664 -3.099347 0.980941 14 6 0 -0.980469 -0.730562 -0.064324 15 1 0 -1.628338 -1.330463 0.606516 16 1 0 -1.519711 -0.684829 -1.033413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091663 0.000000 3 C 1.331483 2.118726 0.000000 4 H 2.124915 2.496037 1.079846 0.000000 5 H 2.131566 3.100926 1.079980 1.799485 0.000000 6 C 1.500952 2.193964 2.498466 3.496575 2.788785 7 H 2.164857 3.107160 2.643440 3.722350 2.477081 8 H 2.137040 2.598310 3.140379 4.073435 3.438706 9 C 3.059433 3.391142 3.812276 4.600135 4.059684 10 H 2.780531 3.018637 3.330395 3.927001 3.701185 11 C 4.311361 4.718111 4.937231 5.747648 4.985506 12 H 5.004017 5.411080 5.442014 6.147538 5.430176 13 H 4.933510 5.368573 5.645769 6.544018 5.625155 14 C 2.523561 2.773696 3.634375 4.523781 4.003263 15 H 3.464340 3.758032 4.547547 5.503874 4.775158 16 H 2.750773 2.545212 4.010941 4.737785 4.614908 6 7 8 9 10 6 C 0.000000 7 H 1.109882 0.000000 8 H 1.110498 1.767287 0.000000 9 C 2.507806 2.731281 3.459765 0.000000 10 H 2.804361 3.101881 3.847752 1.093112 0.000000 11 C 3.568127 3.500398 4.444125 1.331575 2.121478 12 H 4.460642 4.310806 5.412842 2.123810 2.497197 13 H 3.910467 3.763710 4.598587 2.133046 3.104295 14 C 1.537719 2.173104 2.176678 1.501521 2.191540 15 H 2.171291 2.537422 2.434769 2.165451 3.107717 16 H 2.187089 3.099039 2.561735 2.141901 2.554185 11 12 13 14 15 11 C 0.000000 12 H 1.079961 0.000000 13 H 1.080025 1.799524 0.000000 14 C 2.501372 3.498172 2.795517 0.000000 15 H 2.646169 3.725452 2.483133 1.108892 0.000000 16 H 3.193329 4.117214 3.525104 1.109957 1.765788 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): 7.2363262 1.8719618 1.6400418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0216489919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000150 -0.000084 -0.000235 Rot= 1.000000 -0.000111 0.000396 -0.000003 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.301990122100E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.20D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.15D-07 Max=4.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.47D-08 Max=8.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.02D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000007685 0.000059332 -0.000036200 2 1 0.000007833 -0.000003482 0.000006453 3 6 -0.000120318 0.000136883 -0.000070661 4 1 -0.000014674 0.000009514 -0.000005754 5 1 -0.000018421 0.000020151 -0.000016340 6 6 0.000039512 0.000044774 -0.000003984 7 1 -0.000000284 0.000010052 -0.000006224 8 1 0.000004909 -0.000000908 -0.000001731 9 6 0.000329272 -0.000427118 0.000382347 10 1 -0.000135974 -0.000185069 0.000268201 11 6 -0.000365992 0.000160955 -0.000305234 12 1 -0.000045661 -0.000013765 0.000006495 13 1 0.000125331 0.000179060 -0.000275017 14 6 0.000149965 0.000009590 0.000042860 15 1 0.000013246 0.000003964 -0.000003032 16 1 0.000023570 -0.000003933 0.000017820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427118 RMS 0.000145364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000374 at pt 27 Maximum DWI gradient std dev = 0.388765488 at pt 175 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 23.31299 # OF POINTS ALONG THE PATH = 177 # 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 -0.145509 1.624163 -0.438938 2 1 0 -0.587806 1.645747 -1.436780 3 6 0 0.899059 2.386456 -0.121696 4 1 0 1.365921 3.069436 -0.815716 5 1 0 1.369959 2.389146 0.850208 6 6 0 -0.812896 0.684439 0.522496 7 1 0 -0.252840 0.625454 1.478877 8 1 0 -1.811475 1.091117 0.788479 9 6 0 0.359694 -1.393100 -0.254217 10 1 0 1.051526 -0.836880 -0.892182 11 6 0 0.697104 -2.556604 0.298549 12 1 0 1.658480 -3.024799 0.147351 13 1 0 0.047603 -3.131295 0.942227 14 6 0 -0.973109 -0.729599 -0.059851 15 1 0 -1.624973 -1.327327 0.609092 16 1 0 -1.506241 -0.688176 -1.032658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091688 0.000000 3 C 1.331487 2.118695 0.000000 4 H 2.124900 2.495929 1.079854 0.000000 5 H 2.131605 3.100936 1.079977 1.799477 0.000000 6 C 1.500947 2.193979 2.498527 3.496608 2.788956 7 H 2.164937 3.107130 2.643830 3.722713 2.477763 8 H 2.136851 2.599377 3.139000 4.072227 3.436598 9 C 3.064837 3.395704 3.820147 4.608905 4.067650 10 H 2.773995 3.024472 3.317648 3.919693 3.680294 11 C 4.328128 4.724629 4.965002 5.774187 5.021704 12 H 5.021051 5.419343 5.470904 6.176795 5.466997 13 H 4.955732 5.374342 5.683528 6.578555 5.677355 14 C 2.523652 2.772483 3.635744 4.524937 4.005589 15 H 3.463880 3.755060 4.549393 5.505184 4.779113 16 H 2.747910 2.540480 4.008577 4.734557 4.613851 6 7 8 9 10 6 C 0.000000 7 H 1.109868 0.000000 8 H 1.110537 1.767153 0.000000 9 C 2.508868 2.730087 3.460134 0.000000 10 H 2.791378 3.075990 3.839084 1.093166 0.000000 11 C 3.582543 3.524353 4.454084 1.331592 2.121534 12 H 4.472905 4.330180 5.421475 2.123804 2.497202 13 H 3.934013 3.806760 4.616120 2.133120 3.104393 14 C 1.537627 2.173163 2.176586 1.501458 2.191673 15 H 2.171213 2.540202 2.432248 2.165302 3.107733 16 H 2.187077 3.099104 2.564292 2.141168 2.565934 11 12 13 14 15 11 C 0.000000 12 H 1.079959 0.000000 13 H 1.080019 1.799470 0.000000 14 C 2.501202 3.498019 2.795381 0.000000 15 H 2.645676 3.725007 2.482497 1.108914 0.000000 16 H 3.180859 4.107029 3.504772 1.110090 1.765773 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): 7.3219780 1.8584826 1.6305026 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9716720501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000154 -0.000074 -0.000239 Rot= 1.000000 -0.000107 0.000414 -0.000006 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.301535272336E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.62D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.19D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.14D-07 Max=4.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.46D-08 Max=7.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.00D-09 Max=7.58D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000018414 0.000054563 -0.000034974 2 1 0.000010812 -0.000003924 0.000009084 3 6 -0.000118929 0.000124460 -0.000064553 4 1 -0.000013612 0.000008493 -0.000005053 5 1 -0.000020551 0.000019024 -0.000018444 6 6 0.000037931 0.000040860 -0.000004865 7 1 -0.000000817 0.000009414 -0.000006518 8 1 0.000004749 -0.000000772 -0.000001996 9 6 0.000310403 -0.000436111 0.000364162 10 1 -0.000145061 -0.000192653 0.000257636 11 6 -0.000348984 0.000191112 -0.000293296 12 1 -0.000045369 -0.000011878 0.000006239 13 1 0.000134803 0.000189419 -0.000264802 14 6 0.000141183 0.000007916 0.000041861 15 1 0.000012978 0.000003874 -0.000002914 16 1 0.000022051 -0.000003797 0.000018432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436111 RMS 0.000142921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000372 at pt 29 Maximum DWI gradient std dev = 0.410918168 at pt 174 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26803 NET REACTION COORDINATE UP TO THIS POINT = 23.58102 # OF POINTS ALONG THE PATH = 178 # 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 -0.146186 1.626640 -0.442119 2 1 0 -0.585637 1.640233 -1.441389 3 6 0 0.892491 2.397349 -0.125847 4 1 0 1.356909 3.079717 -0.822116 5 1 0 1.360483 2.408316 0.847401 6 6 0 -0.810541 0.687799 0.522265 7 1 0 -0.250895 0.634227 1.479187 8 1 0 -1.810617 1.092117 0.786388 9 6 0 0.367652 -1.393438 -0.239554 10 1 0 1.075082 -0.824421 -0.848547 11 6 0 0.687503 -2.573623 0.287751 12 1 0 1.649144 -3.043286 0.142960 13 1 0 0.022121 -3.161827 0.902330 14 6 0 -0.965884 -0.728706 -0.055129 15 1 0 -1.621733 -1.324098 0.612042 16 1 0 -1.492968 -0.691728 -1.031553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091715 0.000000 3 C 1.331492 2.118664 0.000000 4 H 2.124883 2.495816 1.079862 0.000000 5 H 2.131650 3.100950 1.079976 1.799467 0.000000 6 C 1.500942 2.194003 2.498585 3.496637 2.789128 7 H 2.165009 3.107067 2.644251 3.723098 2.478524 8 H 2.136650 2.600768 3.137291 4.070757 3.433944 9 C 3.070169 3.399461 3.828636 4.618130 4.076827 10 H 2.768462 3.030506 3.306877 3.914386 3.661732 11 C 4.343957 4.729418 4.992359 5.800015 5.058244 12 H 5.037235 5.425842 5.499572 6.205477 5.504501 13 H 4.976474 5.377934 5.720064 6.611524 5.728937 14 C 2.523751 2.770953 3.637413 4.526337 4.008422 15 H 3.463430 3.751977 4.551370 5.506606 4.783295 16 H 2.745193 2.535599 4.006634 4.731751 4.613342 6 7 8 9 10 6 C 0.000000 7 H 1.109853 0.000000 8 H 1.110579 1.767021 0.000000 9 C 2.509992 2.729121 3.460549 0.000000 10 H 2.778760 3.050282 3.830586 1.093211 0.000000 11 C 3.596667 3.548298 4.463955 1.331612 2.121579 12 H 4.484966 4.349685 5.430056 2.123802 2.497198 13 H 3.956943 3.849329 4.633402 2.133188 3.104475 14 C 1.537531 2.173228 2.176493 1.501399 2.191852 15 H 2.171134 2.542867 2.429850 2.165104 3.107380 16 H 2.187043 3.099148 2.566693 2.140460 2.577980 11 12 13 14 15 11 C 0.000000 12 H 1.079954 0.000000 13 H 1.080012 1.799417 0.000000 14 C 2.500995 3.497841 2.795167 0.000000 15 H 2.645571 3.724820 2.482694 1.108939 0.000000 16 H 3.168051 4.096605 3.483789 1.110221 1.765751 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): 7.4081816 1.8452946 1.6211881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9221687000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000157 -0.000062 -0.000243 Rot= 1.000000 -0.000103 0.000431 -0.000009 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.301113737792E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.66D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.17D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.12D-07 Max=4.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.02D-07 Max=4.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.45D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.99D-09 Max=7.64D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000030086 0.000050801 -0.000033371 2 1 0.000014281 -0.000004174 0.000012741 3 6 -0.000118157 0.000110781 -0.000058247 4 1 -0.000012530 0.000007416 -0.000004207 5 1 -0.000023197 0.000017632 -0.000021526 6 6 0.000036376 0.000036793 -0.000005779 7 1 -0.000001322 0.000008729 -0.000006881 8 1 0.000004636 -0.000000678 -0.000002232 9 6 0.000291045 -0.000443499 0.000343552 10 1 -0.000153596 -0.000199366 0.000245805 11 6 -0.000331153 0.000220242 -0.000279369 12 1 -0.000044887 -0.000009971 0.000005951 13 1 0.000143803 0.000198906 -0.000253262 14 6 0.000131696 0.000006269 0.000040654 15 1 0.000012638 0.000003744 -0.000002694 16 1 0.000020281 -0.000003624 0.000018865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443499 RMS 0.000140308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 31 Maximum DWI gradient std dev = 0.436312340 at pt 173 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26802 NET REACTION COORDINATE UP TO THIS POINT = 23.84904 # OF POINTS ALONG THE PATH = 179 # 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 -0.146348 1.628685 -0.445465 2 1 0 -0.582019 1.633423 -1.446502 3 6 0 0.885762 2.408443 -0.129845 4 1 0 1.348058 3.089894 -0.828433 5 1 0 1.349927 2.428551 0.845087 6 6 0 -0.808131 0.691157 0.521952 7 1 0 -0.249153 0.643125 1.479540 8 1 0 -1.809658 1.093434 0.783872 9 6 0 0.375260 -1.394071 -0.224624 10 1 0 1.097749 -0.813166 -0.804062 11 6 0 0.678035 -2.590084 0.276508 12 1 0 1.639826 -3.061354 0.138128 13 1 0 -0.002694 -3.190889 0.861354 14 6 0 -0.958829 -0.727897 -0.050127 15 1 0 -1.618605 -1.320773 0.615459 16 1 0 -1.480005 -0.695515 -1.030025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091744 0.000000 3 C 1.331499 2.118636 0.000000 4 H 2.124864 2.495699 1.079870 0.000000 5 H 2.131701 3.100971 1.079975 1.799457 0.000000 6 C 1.500937 2.194038 2.498636 3.496660 2.789296 7 H 2.165073 3.106961 2.644711 3.723506 2.479382 8 H 2.136437 2.602547 3.135190 4.068974 3.430636 9 C 3.075370 3.402219 3.837800 4.627836 4.087383 10 H 2.763874 3.036469 3.298222 3.911154 3.645821 11 C 4.358768 4.732284 5.019317 5.825116 5.095235 12 H 5.052471 5.430339 5.528028 6.233556 5.542823 13 H 4.995668 5.379201 5.755375 6.642901 5.779961 14 C 2.523864 2.769057 3.639436 4.528025 4.011848 15 H 3.463004 3.748795 4.553502 5.508166 4.787728 16 H 2.742673 2.530570 4.005213 4.729471 4.613497 6 7 8 9 10 6 C 0.000000 7 H 1.109837 0.000000 8 H 1.110624 1.766892 0.000000 9 C 2.511169 2.728413 3.461014 0.000000 10 H 2.766528 3.024858 3.822260 1.093247 0.000000 11 C 3.610467 3.572198 4.473738 1.331635 2.121610 12 H 4.496794 4.369301 5.438584 2.123805 2.497183 13 H 3.979221 3.891344 4.650435 2.133249 3.104537 14 C 1.537432 2.173297 2.176398 1.501344 2.192077 15 H 2.171053 2.545374 2.427604 2.164858 3.106651 16 H 2.186986 3.099173 2.568897 2.139781 2.590312 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.080001 1.799363 0.000000 14 C 2.500751 3.497638 2.794874 0.000000 15 H 2.645862 3.724894 2.483740 1.108968 0.000000 16 H 3.154926 4.085967 3.462175 1.110348 1.765722 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): 7.4948133 1.8323863 1.6121087 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.8731257612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Boat Cope TS IRC PM6.chk" B after Tr= -0.000161 -0.000049 -0.000244 Rot= 1.000000 -0.000098 0.000449 -0.000012 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RPM6) = 0.300726950271E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0014 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.69D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=1.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.16D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=4.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=4.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 9 RMS=1.44D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=7.77D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 0.000042866 0.000048477 -0.000031349 2 1 0.000018394 -0.000004140 0.000017799 3 6 -0.000118327 0.000095571 -0.000051790 4 1 -0.000011438 0.000006276 -0.000003178 5 1 -0.000026540 0.000015880 -0.000025952 6 6 0.000034853 0.000032608 -0.000006751 7 1 -0.000001788 0.000008011 -0.000007326 8 1 0.000004582 -0.000000653 -0.000002448 9 6 0.000271277 -0.000448903 0.000320556 10 1 -0.000161191 -0.000204866 0.000232546 11 6 -0.000312526 0.000247785 -0.000263478 12 1 -0.000044145 -0.000008045 0.000005628 13 1 0.000151963 0.000207115 -0.000240215 14 6 0.000121543 0.000004705 0.000039251 15 1 0.000012214 0.000003583 -0.000002378 16 1 0.000018263 -0.000003405 0.000019085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448903 RMS 0.000137483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 33 Maximum DWI gradient std dev = 0.470603809 at pt 180 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26801 NET REACTION COORDINATE UP TO THIS POINT = 24.11705 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001374 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.103979 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07391 -24.11705 2 -0.07387 -23.84904 3 -0.07383 -23.58102 4 -0.07378 -23.31299 5 -0.07373 -23.04495 6 -0.07368 -22.77691 7 -0.07363 -22.50886 8 -0.07357 -22.24082 9 -0.07351 -21.97277 10 -0.07345 -21.70472 11 -0.07338 -21.43667 12 -0.07332 -21.16862 13 -0.07325 -20.90058 14 -0.07318 -20.63254 15 -0.07311 -20.36452 16 -0.07304 -20.09652 17 -0.07297 -19.82855 18 -0.07289 -19.56061 19 -0.07281 -19.29271 20 -0.07273 -19.02485 21 -0.07264 -18.75699 22 -0.07254 -18.48912 23 -0.07244 -18.22123 24 -0.07232 -17.95331 25 -0.07219 -17.68535 26 -0.07205 -17.41737 27 -0.07190 -17.14937 28 -0.07174 -16.88135 29 -0.07156 -16.61333 30 -0.07138 -16.34529 31 -0.07119 -16.07725 32 -0.07099 -15.80920 33 -0.07079 -15.54115 34 -0.07059 -15.27309 35 -0.07039 -15.00504 36 -0.07019 -14.73698 37 -0.07001 -14.46893 38 -0.06984 -14.20087 39 -0.06968 -13.93282 40 -0.06953 -13.66478 41 -0.06941 -13.39677 42 -0.06930 -13.12883 43 -0.06922 -12.86109 44 -0.06915 -12.59386 45 -0.06909 -12.32725 46 -0.06903 -12.06038 47 -0.06898 -11.79282 48 -0.06892 -11.52491 49 -0.06885 -11.25688 50 -0.06877 -10.98882 51 -0.06869 -10.72075 52 -0.06860 -10.45268 53 -0.06850 -10.18461 54 -0.06840 -9.91654 55 -0.06829 -9.64847 56 -0.06816 -9.38040 57 -0.06803 -9.11233 58 -0.06790 -8.84426 59 -0.06775 -8.57619 60 -0.06759 -8.30811 61 -0.06742 -8.04004 62 -0.06724 -7.77199 63 -0.06703 -7.50397 64 -0.06679 -7.23598 65 -0.06651 -6.96802 66 -0.06618 -6.70007 67 -0.06578 -6.43209 68 -0.06530 -6.16408 69 -0.06472 -5.89604 70 -0.06402 -5.62798 71 -0.06319 -5.35991 72 -0.06221 -5.09184 73 -0.06106 -4.82377 74 -0.05971 -4.55570 75 -0.05814 -4.28763 76 -0.05633 -4.01957 77 -0.05425 -3.75150 78 -0.05186 -3.48345 79 -0.04915 -3.21540 80 -0.04607 -2.94737 81 -0.04260 -2.67936 82 -0.03871 -2.41138 83 -0.03438 -2.14343 84 -0.02963 -1.87550 85 -0.02449 -1.60758 86 -0.01909 -1.33967 87 -0.01364 -1.07175 88 -0.00848 -0.80383 89 -0.00410 -0.53590 90 -0.00108 -0.26798 91 0.00000 0.00000 92 -0.00108 0.26797 93 -0.00409 0.53590 94 -0.00847 0.80383 95 -0.01363 1.07175 96 -0.01908 1.33967 97 -0.02448 1.60758 98 -0.02961 1.87550 99 -0.03437 2.14343 100 -0.03870 2.41138 101 -0.04259 2.67936 102 -0.04606 2.94737 103 -0.04914 3.21540 104 -0.05186 3.48345 105 -0.05424 3.75150 106 -0.05633 4.01957 107 -0.05814 4.28763 108 -0.05971 4.55570 109 -0.06106 4.82377 110 -0.06221 5.09184 111 -0.06319 5.35991 112 -0.06402 5.62798 113 -0.06472 5.89604 114 -0.06530 6.16408 115 -0.06578 6.43209 116 -0.06618 6.70007 117 -0.06651 6.96802 118 -0.06679 7.23598 119 -0.06703 7.50397 120 -0.06724 7.77199 121 -0.06742 8.04004 122 -0.06759 8.30811 123 -0.06775 8.57619 124 -0.06790 8.84426 125 -0.06803 9.11233 126 -0.06816 9.38040 127 -0.06829 9.64847 128 -0.06840 9.91654 129 -0.06850 10.18461 130 -0.06860 10.45268 131 -0.06869 10.72075 132 -0.06877 10.98882 133 -0.06885 11.25688 134 -0.06891 11.52492 135 -0.06898 11.79284 136 -0.06903 12.06045 137 -0.06909 12.32735 138 -0.06914 12.59391 139 -0.06921 12.86108 140 -0.06930 13.12879 141 -0.06940 13.39672 142 -0.06953 13.66473 143 -0.06967 13.93277 144 -0.06983 14.20082 145 -0.07000 14.46887 146 -0.07018 14.73693 147 -0.07037 15.00498 148 -0.07057 15.27304 149 -0.07077 15.54109 150 -0.07098 15.80914 151 -0.07117 16.07719 152 -0.07137 16.34523 153 -0.07155 16.61327 154 -0.07173 16.88130 155 -0.07189 17.14932 156 -0.07204 17.41732 157 -0.07219 17.68530 158 -0.07231 17.95326 159 -0.07243 18.22119 160 -0.07254 18.48908 161 -0.07263 18.75695 162 -0.07272 19.02480 163 -0.07281 19.29267 164 -0.07289 19.56056 165 -0.07296 19.82850 166 -0.07304 20.09647 167 -0.07311 20.36447 168 -0.07318 20.63249 169 -0.07325 20.90052 170 -0.07332 21.16856 171 -0.07338 21.43661 172 -0.07345 21.70466 173 -0.07351 21.97271 174 -0.07357 22.24076 175 -0.07362 22.50880 176 -0.07368 22.77685 177 -0.07373 23.04489 178 -0.07378 23.31293 179 -0.07382 23.58096 180 -0.07387 23.84898 181 -0.07391 24.11699 -------------------------------------------------------------------------- Total number of points: 180 Total number of gradient calculations: 181 Total number of Hessian calculations: 181 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 -0.146348 1.628685 -0.445465 2 1 0 -0.582019 1.633423 -1.446502 3 6 0 0.885762 2.408443 -0.129845 4 1 0 1.348058 3.089894 -0.828433 5 1 0 1.349927 2.428551 0.845087 6 6 0 -0.808131 0.691157 0.521952 7 1 0 -0.249153 0.643125 1.479540 8 1 0 -1.809658 1.093434 0.783872 9 6 0 0.375260 -1.394071 -0.224624 10 1 0 1.097749 -0.813166 -0.804062 11 6 0 0.678035 -2.590084 0.276508 12 1 0 1.639826 -3.061354 0.138128 13 1 0 -0.002694 -3.190889 0.861354 14 6 0 -0.958829 -0.727897 -0.050127 15 1 0 -1.618605 -1.320773 0.615459 16 1 0 -1.480005 -0.695515 -1.030025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091744 0.000000 3 C 1.331499 2.118636 0.000000 4 H 2.124864 2.495699 1.079870 0.000000 5 H 2.131701 3.100971 1.079975 1.799457 0.000000 6 C 1.500937 2.194038 2.498636 3.496660 2.789296 7 H 2.165073 3.106961 2.644711 3.723506 2.479382 8 H 2.136437 2.602547 3.135190 4.068974 3.430636 9 C 3.075370 3.402219 3.837800 4.627836 4.087383 10 H 2.763874 3.036469 3.298222 3.911154 3.645821 11 C 4.358768 4.732284 5.019317 5.825116 5.095235 12 H 5.052471 5.430339 5.528028 6.233556 5.542823 13 H 4.995668 5.379201 5.755375 6.642901 5.779961 14 C 2.523864 2.769057 3.639436 4.528025 4.011848 15 H 3.463004 3.748795 4.553502 5.508166 4.787728 16 H 2.742673 2.530570 4.005213 4.729471 4.613497 6 7 8 9 10 6 C 0.000000 7 H 1.109837 0.000000 8 H 1.110624 1.766892 0.000000 9 C 2.511169 2.728413 3.461014 0.000000 10 H 2.766528 3.024858 3.822260 1.093247 0.000000 11 C 3.610467 3.572198 4.473738 1.331635 2.121610 12 H 4.496794 4.369301 5.438584 2.123805 2.497183 13 H 3.979221 3.891344 4.650435 2.133249 3.104537 14 C 1.537432 2.173297 2.176398 1.501344 2.192077 15 H 2.171053 2.545374 2.427604 2.164858 3.106651 16 H 2.186986 3.099173 2.568897 2.139781 2.590312 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.080001 1.799363 0.000000 14 C 2.500751 3.497638 2.794874 0.000000 15 H 2.645862 3.724894 2.483740 1.108968 0.000000 16 H 3.154926 4.085967 3.462175 1.110348 1.765722 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): 7.4948133 1.8323863 1.6121087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05613 -0.99166 -0.92393 -0.80708 -0.73052 Alpha occ. eigenvalues -- -0.70546 -0.59419 -0.57414 -0.54875 -0.53980 Alpha occ. eigenvalues -- -0.49850 -0.46450 -0.46060 -0.43390 -0.42549 Alpha occ. eigenvalues -- -0.37619 -0.36647 Alpha virt. eigenvalues -- 0.04364 0.04912 0.14867 0.15605 0.16489 Alpha virt. eigenvalues -- 0.19816 0.20280 0.21360 0.21675 0.22169 Alpha virt. eigenvalues -- 0.22527 0.22848 0.22953 0.24013 0.24223 Alpha virt. eigenvalues -- 0.24443 0.24668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.069291 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.381408 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848455 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846525 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.279135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 0.850592 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855959 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.062933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862014 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.387926 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847851 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 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.848381 0.000000 0.000000 0.000000 14 C 0.000000 4.278383 0.000000 0.000000 15 H 0.000000 0.000000 0.858052 0.000000 16 H 0.000000 0.000000 0.000000 0.854604 Mulliken charges: 1 1 C -0.069291 2 H 0.131509 3 C -0.381408 4 H 0.151545 5 H 0.153475 6 C -0.279135 7 H 0.149408 8 H 0.144041 9 C -0.062933 10 H 0.137986 11 C -0.387926 12 H 0.152149 13 H 0.151619 14 C -0.278383 15 H 0.141948 16 H 0.145396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062218 3 C -0.076388 6 C 0.014314 9 C 0.075054 11 C -0.084158 14 C 0.008960 APT charges: 1 1 C -0.069291 2 H 0.131509 3 C -0.381408 4 H 0.151545 5 H 0.153475 6 C -0.279135 7 H 0.149408 8 H 0.144041 9 C -0.062933 10 H 0.137986 11 C -0.387926 12 H 0.152149 13 H 0.151619 14 C -0.278383 15 H 0.141948 16 H 0.145396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062218 3 C -0.076388 6 C 0.014314 9 C 0.075054 11 C -0.084158 14 C 0.008960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6429 Y= 0.1179 Z= -0.0157 Tot= 0.6538 N-N= 1.378731257612D+02 E-N=-2.337592316893D+02 KE=-2.093225691466D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.848 5.063 38.090 2.966 -6.141 22.640 This type of calculation cannot be archived. NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 31 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 11:09:49 2017.