Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3876. 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 11-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 -1.45811 0.6878 -0.25368 C -1.4549 -0.69397 -0.2544 C 0.38289 -1.40949 0.50979 C 1.26197 -0.70284 -0.28492 C 1.25861 0.70825 -0.28513 C 0.37634 1.41103 0.5096 H -1.29591 1.24091 -1.17095 H -1.98098 -1.25177 0.51014 H 0.06587 -1.03999 1.48002 H 1.84952 -1.21886 -1.0438 H 1.84347 1.22681 -1.04434 H 0.2603 2.48119 0.40066 H 0.27168 -2.48018 0.40113 H -1.2896 -1.24537 -1.17212 H -1.98692 1.24219 0.51149 H 0.06175 1.04043 1.48023 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 = 100 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 -1.458109 0.687800 -0.253678 2 6 0 -1.454900 -0.693969 -0.254403 3 6 0 0.382886 -1.409494 0.509785 4 6 0 1.261973 -0.702841 -0.284916 5 6 0 1.258612 0.708248 -0.285127 6 6 0 0.376340 1.411028 0.509596 7 1 0 -1.295907 1.240909 -1.170948 8 1 0 -1.980979 -1.251771 0.510135 9 1 0 0.065873 -1.039988 1.480023 10 1 0 1.849515 -1.218855 -1.043803 11 1 0 1.843474 1.226811 -1.044339 12 1 0 0.260302 2.481187 0.400662 13 1 0 0.271675 -2.480176 0.401125 14 1 0 -1.289595 -1.245369 -1.172119 15 1 0 -1.986916 1.242194 0.511488 16 1 0 0.061753 1.040430 1.480234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381773 0.000000 3 C 2.893230 2.115045 0.000000 4 C 3.055111 2.717059 1.379747 0.000000 5 C 2.716980 3.054555 2.425616 1.411093 0.000000 6 C 2.114438 2.892775 2.820530 2.425703 1.379815 7 H 1.083339 2.146878 3.559192 3.332562 2.755717 8 H 2.149125 1.082784 2.369121 3.383810 3.868988 9 H 2.883313 2.332534 1.085538 2.158549 2.755850 10 H 3.898719 3.437705 2.144989 1.089672 2.153713 11 H 3.437460 3.897777 3.390977 2.153700 1.089667 12 H 2.568528 3.667785 3.894141 3.407550 2.147147 13 H 3.668377 2.569302 1.081913 2.147152 3.407497 14 H 2.146875 1.083315 2.377589 2.755352 3.331176 15 H 1.082806 2.149036 3.556320 3.869457 3.384250 16 H 2.332548 2.883980 2.654623 2.755953 2.158545 6 7 8 9 10 6 C 0.000000 7 H 2.376884 0.000000 8 H 3.556326 3.083637 0.000000 9 H 2.654354 3.752943 2.274893 0.000000 10 H 3.391103 3.995032 4.133823 3.095653 0.000000 11 H 2.145025 3.141965 4.815205 3.830228 2.445674 12 H 1.081930 2.535751 4.355491 3.688021 4.278129 13 H 3.894122 4.333036 2.568134 1.811220 2.483612 14 H 3.558082 2.486286 1.818799 2.985520 3.141843 15 H 2.369280 1.818814 2.493972 3.218751 4.816004 16 H 1.085563 2.985331 3.219943 2.080422 3.830303 11 12 13 14 15 11 H 0.000000 12 H 2.483530 0.000000 13 H 4.278045 4.961376 0.000000 14 H 3.993009 4.331633 2.537205 0.000000 15 H 4.134335 2.568536 4.355393 3.083628 0.000000 16 H 3.095600 1.811264 3.688253 3.753131 2.275131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992215 3.8660694 2.4555683 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 144.0468073579 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.112860216439 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280347 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268536 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153811 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268378 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.856132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856142 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.280347 2 C -0.280325 3 C -0.268536 4 C -0.153811 5 C -0.153984 6 C -0.268378 7 H 0.143868 8 H 0.137456 9 H 0.149219 10 H 0.137499 11 H 0.137508 12 H 0.134655 13 H 0.134670 14 H 0.143858 15 H 0.137448 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000968 2 C 0.000990 3 C 0.015353 4 C -0.016312 5 C -0.016476 6 C 0.015478 APT charges: 1 1 C -0.280347 2 C -0.280325 3 C -0.268536 4 C -0.153811 5 C -0.153984 6 C -0.268378 7 H 0.143868 8 H 0.137456 9 H 0.149219 10 H 0.137499 11 H 0.137508 12 H 0.134655 13 H 0.134670 14 H 0.143858 15 H 0.137448 16 H 0.149200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000968 2 C 0.000990 3 C 0.015353 4 C -0.016312 5 C -0.016476 6 C 0.015478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468073579D+02 E-N=-2.461435439794D+02 KE=-2.102704900467D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.018 60.151 -7.645 -0.018 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007036 -0.000040815 -0.000014792 2 6 0.000000057 0.000030895 -0.000000475 3 6 0.000007819 0.000004285 -0.000005028 4 6 -0.000020448 -0.000022626 0.000002725 5 6 -0.000031752 0.000046576 0.000021160 6 6 0.000043735 -0.000016280 -0.000013544 7 1 -0.000007618 -0.000001040 -0.000000834 8 1 -0.000012194 0.000003567 -0.000005240 9 1 0.000017345 -0.000002245 0.000016171 10 1 0.000002224 -0.000001339 0.000002058 11 1 0.000004758 0.000002370 0.000004799 12 1 -0.000000802 -0.000002604 0.000000051 13 1 0.000000750 0.000001205 -0.000004749 14 1 -0.000004194 -0.000004474 -0.000001203 15 1 0.000001289 0.000001888 -0.000003827 16 1 0.000006066 0.000000636 0.000002728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046576 RMS 0.000015091 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 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468531 0.695081 -0.242931 2 6 0 -1.465303 -0.701290 -0.243657 3 6 0 0.339014 -1.404727 0.509511 4 6 0 1.237003 -0.697050 -0.282910 5 6 0 1.233670 0.702353 -0.283120 6 6 0 0.332475 1.406070 0.509324 7 1 0 -1.332535 1.238163 -1.170955 8 1 0 -2.017825 -1.249177 0.510034 9 1 0 0.052614 -1.043903 1.493287 10 1 0 1.828161 -1.221547 -1.032874 11 1 0 1.822124 1.229422 -1.033398 12 1 0 0.228532 2.477934 0.401472 13 1 0 0.239871 -2.477052 0.401922 14 1 0 -1.326208 -1.242793 -1.172111 15 1 0 -2.023723 1.239448 0.511387 16 1 0 0.048482 1.044305 1.493484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.870990 2.077895 0.000000 4 C 3.042949 2.702595 1.391087 0.000000 5 C 2.702509 3.042405 2.422490 1.399407 0.000000 6 C 2.077261 2.870532 2.810805 2.422585 1.391164 7 H 1.083818 2.153831 3.550058 3.337094 2.767806 8 H 2.156113 1.083287 2.361966 3.395219 3.874246 9 H 2.890053 2.332045 1.086293 2.162860 2.756796 10 H 3.894310 3.426432 2.151759 1.089500 2.148707 11 H 3.426188 3.893394 3.393954 2.148695 1.089494 12 H 2.544374 3.659608 3.885735 3.400869 2.152128 13 H 3.660178 2.545137 1.082259 2.152132 3.400814 14 H 2.153830 1.083789 2.372138 2.767411 3.335696 15 H 1.083314 2.156012 3.546011 3.874696 3.395633 16 H 2.332043 2.890728 2.655253 2.756896 2.162850 6 7 8 9 10 6 C 0.000000 7 H 2.371453 0.000000 8 H 3.546019 3.079320 0.000000 9 H 2.654972 3.771558 2.301226 0.000000 10 H 3.394087 4.007397 4.144024 3.092833 0.000000 11 H 2.151801 3.157668 4.823986 3.831881 2.450977 12 H 1.082279 2.538993 4.353075 3.691388 4.278121 13 H 3.885711 4.330038 2.572267 1.811093 2.481450 14 H 3.548933 2.480964 1.818788 3.007500 3.157511 15 H 2.362083 1.818795 2.488633 3.238673 4.824754 16 H 1.086322 3.007328 3.239886 2.088212 3.831948 11 12 13 14 15 11 H 0.000000 12 H 2.481364 0.000000 13 H 4.278039 4.954999 0.000000 14 H 4.005381 4.328647 2.540390 0.000000 15 H 4.144514 2.572661 4.352955 3.079320 0.000000 16 H 3.092766 1.811132 3.691624 3.771735 2.301441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150231 3.9045291 2.4735874 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 144.1642805302 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.050552 -0.000106 0.008198 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.111553199579 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-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 0.013978556 0.008148110 0.005643480 2 6 0.014011710 -0.008095894 0.005656234 3 6 -0.015806821 0.003637149 -0.003221089 4 6 0.002102083 0.005677328 -0.002607684 5 6 0.002116903 -0.005643311 -0.002588163 6 6 -0.015765321 -0.003721056 -0.003227382 7 1 -0.000865723 -0.000324372 -0.000224216 8 1 -0.000812214 0.000325661 -0.000487985 9 1 0.001167586 -0.000422824 0.000495528 10 1 0.000443488 -0.000181354 0.000569452 11 1 0.000446232 0.000184893 0.000573074 12 1 -0.000256572 -0.000207379 -0.000172878 13 1 -0.000257390 0.000205167 -0.000178553 14 1 -0.000861847 0.000313761 -0.000224010 15 1 -0.000795265 -0.000323022 -0.000486439 16 1 0.001154596 0.000427142 0.000480633 ------------------------------------------------------------------- Cartesian Forces: Max 0.015806821 RMS 0.005059958 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 = 0.000020147 at pt 45 Maximum DWI gradient std dev = 0.028378087 at pt 34 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453119 0.703760 -0.236681 2 6 0 -1.449856 -0.709917 -0.237386 3 6 0 0.321720 -1.400745 0.505717 4 6 0 1.239249 -0.690878 -0.285715 5 6 0 1.235950 0.696211 -0.285912 6 6 0 0.315219 1.402010 0.505530 7 1 0 -1.344012 1.234798 -1.175438 8 1 0 -2.029834 -1.245831 0.504586 9 1 0 0.067596 -1.048988 1.501997 10 1 0 1.834551 -1.224315 -1.025526 11 1 0 1.828560 1.232247 -1.025999 12 1 0 0.225632 2.475671 0.399323 13 1 0 0.236934 -2.474796 0.399702 14 1 0 -1.337647 -1.239544 -1.176548 15 1 0 -2.035561 1.236112 0.505956 16 1 0 0.063309 1.049410 1.502092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413681 0.000000 3 C 2.851341 2.041550 0.000000 4 C 3.032535 2.689607 1.404327 0.000000 5 C 2.689530 3.032013 2.420685 1.387094 0.000000 6 C 2.040944 2.850903 2.802762 2.420760 1.404378 7 H 1.084053 2.161727 3.542179 3.342615 2.781642 8 H 2.164019 1.083559 2.356652 3.408732 3.880948 9 H 2.899603 2.333042 1.086686 2.167239 2.758149 10 H 3.892110 3.416592 2.159743 1.089156 2.143309 11 H 3.416393 3.891262 3.398436 2.143296 1.089151 12 H 2.522375 3.655219 3.879066 3.394662 2.157954 13 H 3.655746 2.523081 1.082595 2.157961 3.394611 14 H 2.161738 1.084030 2.368438 2.781189 3.341224 15 H 1.083581 2.163940 3.536918 3.881290 3.409007 16 H 2.332887 2.900118 2.657593 2.758204 2.167209 6 7 8 9 10 6 C 0.000000 7 H 2.367839 0.000000 8 H 3.536995 3.073492 0.000000 9 H 2.657376 3.791698 2.330835 0.000000 10 H 3.398541 4.021563 4.156342 3.088890 0.000000 11 H 2.159769 3.176090 4.834332 3.833509 2.456569 12 H 1.082615 2.546256 4.352905 3.696496 4.278868 13 H 3.879040 4.329151 2.580619 1.810154 2.479387 14 H 3.541067 2.474350 1.818069 3.030780 3.175827 15 H 2.356627 1.818056 2.481950 3.261449 4.834967 16 H 1.086701 3.030526 3.262576 2.098402 3.833533 11 12 13 14 15 11 H 0.000000 12 H 2.479320 0.000000 13 H 4.278792 4.950480 0.000000 14 H 4.019612 4.327820 2.547493 0.000000 15 H 4.156721 2.580866 4.352742 3.073561 0.000000 16 H 3.088816 1.810157 3.696679 3.791715 2.330751 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260257 3.9382664 2.4886324 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 144.2404354629 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000202 -0.000001 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.107299510402 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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 0.029448883 0.016313973 0.012065423 2 6 0.029506741 -0.016196388 0.012082229 3 6 -0.032908293 0.007782387 -0.007420616 4 6 0.004000344 0.010461380 -0.005169345 5 6 0.004055098 -0.010431800 -0.005161340 6 6 -0.032874498 -0.007927131 -0.007415439 7 1 -0.001762317 -0.000643279 -0.000543354 8 1 -0.001765246 0.000644489 -0.000962024 9 1 0.002361432 -0.000867581 0.001120594 10 1 0.001041222 -0.000449338 0.001252620 11 1 0.001043357 0.000456054 0.001256185 12 1 -0.000489135 -0.000407596 -0.000358737 13 1 -0.000495039 0.000406558 -0.000363218 14 1 -0.001760308 0.000630355 -0.000540409 15 1 -0.001754654 -0.000648114 -0.000960209 16 1 0.002352414 0.000876031 0.001117641 ------------------------------------------------------------------- Cartesian Forces: Max 0.032908293 RMS 0.010505503 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 = 0.000013460 at pt 17 Maximum DWI gradient std dev = 0.010490666 at pt 17 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437534 0.712311 -0.230256 2 6 0 -1.434240 -0.718406 -0.230953 3 6 0 0.304337 -1.396688 0.501688 4 6 0 1.241335 -0.685514 -0.288444 5 6 0 1.238062 0.690862 -0.288637 6 6 0 0.297853 1.397876 0.501506 7 1 0 -1.354900 1.230911 -1.179255 8 1 0 -2.041268 -1.241967 0.498924 9 1 0 0.082140 -1.054284 1.509551 10 1 0 1.841484 -1.227358 -1.017505 11 1 0 1.835502 1.235333 -1.017959 12 1 0 0.222610 2.473323 0.397098 13 1 0 0.233878 -2.472454 0.397452 14 1 0 -1.348522 -1.235732 -1.180346 15 1 0 -2.046930 1.232217 0.500301 16 1 0 0.077806 1.054764 1.509623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430721 0.000000 3 C 2.831561 2.004864 0.000000 4 C 3.022192 2.676394 1.417054 0.000000 5 C 2.676320 3.021682 2.419571 1.376380 0.000000 6 C 2.004256 2.831129 2.794571 2.419647 1.417106 7 H 1.084607 2.169195 3.533116 3.347635 2.794334 8 H 2.171498 1.084122 2.350703 3.421267 3.887170 9 H 2.908126 2.332719 1.087382 2.170831 2.759560 10 H 3.890249 3.407061 2.167819 1.088717 2.138909 11 H 3.406875 3.889433 3.403135 2.138898 1.088712 12 H 2.500163 3.650580 3.872286 3.389103 2.162994 13 H 3.651077 2.500839 1.083099 2.163002 3.389052 14 H 2.169209 1.084583 2.363702 2.793848 3.346241 15 H 1.084149 2.171417 3.526982 3.887480 3.421501 16 H 2.332532 2.908611 2.660238 2.759603 2.170797 6 7 8 9 10 6 C 0.000000 7 H 2.363139 0.000000 8 H 3.527076 3.066351 0.000000 9 H 2.660033 3.810102 2.359121 0.000000 10 H 3.403240 4.035606 4.168396 3.084033 0.000000 11 H 2.167847 3.194479 4.844306 3.834701 2.462699 12 H 1.083120 2.552844 4.351884 3.701526 4.279824 13 H 3.872257 4.327254 2.588567 1.808589 2.477249 14 H 3.532006 2.466651 1.816558 3.052091 3.194171 15 H 2.350628 1.816540 2.474191 3.283232 4.844895 16 H 1.087403 3.051841 3.284351 2.109053 3.834712 11 12 13 14 15 11 H 0.000000 12 H 2.477181 0.000000 13 H 4.279752 4.945790 0.000000 14 H 4.033676 4.325953 2.554000 0.000000 15 H 4.168742 2.588785 4.351695 3.066451 0.000000 16 H 3.083954 1.808587 3.701696 3.810081 2.358967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372683 3.9731064 2.5035258 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 144.3268113487 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.100380710632 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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 0.041909755 0.022024293 0.017433177 2 6 0.041990569 -0.021853196 0.017451626 3 6 -0.046284729 0.011319623 -0.011347546 4 6 0.004941193 0.012426267 -0.006886589 5 6 0.005004230 -0.012393192 -0.006878817 6 6 -0.046239143 -0.011522072 -0.011335837 7 1 -0.002318026 -0.000972208 -0.000667633 8 1 -0.002377693 0.000974502 -0.001338559 9 1 0.003179479 -0.001229129 0.001423842 10 1 0.001585388 -0.000710023 0.001895700 11 1 0.001586574 0.000719596 0.001899271 12 1 -0.000729527 -0.000573557 -0.000530643 13 1 -0.000737467 0.000571727 -0.000535514 14 1 -0.002316445 0.000956148 -0.000664121 15 1 -0.002364379 -0.000981202 -0.001337480 16 1 0.003170221 0.001242422 0.001419123 ------------------------------------------------------------------- Cartesian Forces: Max 0.046284729 RMS 0.014729839 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006504748 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421596 0.720414 -0.223580 2 6 0 -1.418271 -0.726444 -0.224270 3 6 0 0.286859 -1.392354 0.497207 4 6 0 1.243068 -0.681159 -0.290971 5 6 0 1.239817 0.686518 -0.291162 6 6 0 0.280393 1.393466 0.497029 7 1 0 -1.364826 1.226503 -1.182214 8 1 0 -2.051739 -1.237568 0.493190 9 1 0 0.095931 -1.059680 1.515838 10 1 0 1.848869 -1.230734 -1.008728 11 1 0 1.842889 1.238752 -1.009169 12 1 0 0.219104 2.470754 0.394601 13 1 0 0.230337 -2.469895 0.394935 14 1 0 -1.358443 -1.231392 -1.183290 15 1 0 -2.057343 1.227787 0.494572 16 1 0 0.091558 1.060219 1.515889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446862 0.000000 3 C 2.811074 1.967596 0.000000 4 C 3.011541 2.662559 1.428761 0.000000 5 C 2.662487 3.011041 2.418960 1.367682 0.000000 6 C 1.966988 2.810649 2.785827 2.419040 1.428816 7 H 1.085508 2.175893 3.522347 3.351805 2.805303 8 H 2.178195 1.085025 2.343718 3.432237 3.892513 9 H 2.914995 2.330628 1.088455 2.173421 2.760966 10 H 3.888364 3.397629 2.175738 1.088211 2.135814 11 H 3.397453 3.887573 3.407803 2.135803 1.088206 12 H 2.477445 3.645006 3.865064 3.384238 2.166939 13 H 3.645478 2.478093 1.083858 2.166949 3.384188 14 H 2.175909 1.085482 2.357328 2.804790 3.350407 15 H 1.085055 2.178111 3.515740 3.892797 3.432436 16 H 2.330419 2.915459 2.662888 2.760999 2.173381 6 7 8 9 10 6 C 0.000000 7 H 2.356794 0.000000 8 H 3.515849 3.057854 0.000000 9 H 2.662691 3.826216 2.385358 0.000000 10 H 3.407909 4.049190 4.179778 3.078228 0.000000 11 H 2.175767 3.212403 4.853594 3.835403 2.469493 12 H 1.083881 2.557996 4.349494 3.706253 4.280944 13 H 3.865034 4.323806 2.595409 1.806431 2.474962 14 H 3.521240 2.457903 1.814189 3.070827 3.212058 15 H 2.343601 1.814165 2.465362 3.303344 4.854145 16 H 1.088479 3.070581 3.304461 2.119904 3.835401 11 12 13 14 15 11 H 0.000000 12 H 2.474889 0.000000 13 H 4.280876 4.940662 0.000000 14 H 4.047278 4.322532 2.559083 0.000000 15 H 4.180092 2.595607 4.349282 3.057980 0.000000 16 H 3.078141 1.806423 3.706414 3.826167 2.385151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499335 4.0103693 2.5188835 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 144.4344084600 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.916072539497E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 0.050458832 0.024574068 0.021319391 2 6 0.050552643 -0.024368210 0.021342414 3 6 -0.054833318 0.014121912 -0.014768549 4 6 0.004770208 0.011862377 -0.007532134 5 6 0.004828848 -0.011829763 -0.007524313 6 6 -0.054772287 -0.014359773 -0.014752589 7 1 -0.002451848 -0.001261283 -0.000579644 8 1 -0.002536234 0.001267139 -0.001561446 9 1 0.003511280 -0.001450827 0.001372951 10 1 0.001975992 -0.000921278 0.002426319 11 1 0.001976048 0.000932853 0.002429787 12 1 -0.000999857 -0.000722317 -0.000699408 13 1 -0.001009163 0.000719457 -0.000704481 14 1 -0.002451207 0.001243859 -0.000576020 15 1 -0.002521102 -0.001274056 -0.001560264 16 1 0.003501165 0.001465844 0.001367984 ------------------------------------------------------------------- Cartesian Forces: Max 0.054833318 RMS 0.017435718 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 = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004531711 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04506 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405324 0.727991 -0.216656 2 6 0 -1.401969 -0.733954 -0.217339 3 6 0 0.269338 -1.387735 0.492251 4 6 0 1.244416 -0.677734 -0.293275 5 6 0 1.241183 0.683102 -0.293464 6 6 0 0.262893 1.388771 0.492078 7 1 0 -1.373517 1.221621 -1.184222 8 1 0 -2.060936 -1.232681 0.487531 9 1 0 0.108675 -1.065065 1.520741 10 1 0 1.856575 -1.234408 -0.999206 11 1 0 1.850593 1.242472 -0.999635 12 1 0 0.214967 2.467945 0.391767 13 1 0 0.226164 -2.467098 0.392083 14 1 0 -1.367133 -1.226573 -1.185284 15 1 0 -2.066484 1.222875 0.488916 16 1 0 0.104265 1.065659 1.520774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461949 0.000000 3 C 2.789863 1.929822 0.000000 4 C 3.000509 2.648072 1.439420 0.000000 5 C 2.648001 3.000016 2.418718 1.360840 0.000000 6 C 1.929218 2.789445 2.776514 2.418804 1.439478 7 H 1.086677 2.181730 3.509740 3.354834 2.814269 8 H 2.184019 1.086189 2.335432 3.441363 3.896687 9 H 2.919895 2.326499 1.089826 2.174992 2.762246 10 H 3.886306 3.388197 2.183409 1.087641 2.133923 11 H 3.388029 3.885539 3.412342 2.133913 1.087636 12 H 2.454172 3.638358 3.857372 3.379992 2.169867 13 H 3.638805 2.454791 1.084860 2.169880 3.379940 14 H 2.181747 1.086649 2.349071 2.813733 3.353433 15 H 1.086221 2.183932 3.503050 3.896947 3.441530 16 H 2.326272 2.920340 2.665380 2.762270 2.174946 6 7 8 9 10 6 C 0.000000 7 H 2.348566 0.000000 8 H 3.503172 3.048098 0.000000 9 H 2.665191 3.839616 2.408906 0.000000 10 H 3.412451 4.061995 4.190141 3.071476 0.000000 11 H 2.183439 3.229457 4.861904 3.835531 2.476887 12 H 1.084885 2.561317 4.345519 3.710530 4.282184 13 H 3.857340 4.318606 2.600715 1.803710 2.472539 14 H 3.508640 2.448203 1.810997 3.086529 3.229083 15 H 2.335279 1.810966 2.455563 3.321242 4.862421 16 H 1.089853 3.086287 3.322357 2.130728 3.835518 11 12 13 14 15 11 H 0.000000 12 H 2.472460 0.000000 13 H 4.282120 4.935055 0.000000 14 H 4.060100 4.317360 2.562339 0.000000 15 H 4.190425 2.600894 4.345286 3.048252 0.000000 16 H 3.071382 1.803695 3.710683 3.839543 2.408651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643879 4.0503650 2.5348639 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 144.5669691878 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.817303935767E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 0.055786969 0.024834875 0.023940462 2 6 0.055886892 -0.024609294 0.023969234 3 6 -0.059555258 0.016207070 -0.017613512 4 6 0.003888930 0.010044784 -0.007436672 5 6 0.003937821 -0.010015726 -0.007429030 6 6 -0.059478105 -0.016462378 -0.017593364 7 1 -0.002277380 -0.001486410 -0.000368077 8 1 -0.002366266 0.001495464 -0.001640542 9 1 0.003472273 -0.001549952 0.001109023 10 1 0.002220510 -0.001078626 0.002843408 11 1 0.002219527 0.001091444 0.002846648 12 1 -0.001279596 -0.000847199 -0.000861442 13 1 -0.001289812 0.000843211 -0.000866578 14 1 -0.002277945 0.001469163 -0.000364411 15 1 -0.002350138 -0.001501182 -0.001639313 16 1 0.003461577 0.001564755 0.001104166 ------------------------------------------------------------------- Cartesian Forces: Max 0.059555258 RMS 0.018977951 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 = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305110 at pt 35 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30631 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388768 0.735010 -0.209502 2 6 0 -1.385384 -0.740906 -0.210175 3 6 0 0.251827 -1.382859 0.486828 4 6 0 1.245377 -0.675100 -0.295357 5 6 0 1.242156 0.680476 -0.295543 6 6 0 0.245406 1.383821 0.486662 7 1 0 -1.380786 1.216330 -1.185265 8 1 0 -2.068664 -1.227379 0.482089 9 1 0 0.120158 -1.070350 1.524237 10 1 0 1.864495 -1.238340 -0.988941 11 1 0 1.858509 1.246449 -0.989359 12 1 0 0.210114 2.464901 0.388549 13 1 0 0.221275 -2.464070 0.388847 14 1 0 -1.374405 -1.221340 -1.186314 15 1 0 -2.074156 1.217555 0.483479 16 1 0 0.115712 1.070993 1.524253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475920 0.000000 3 C 2.767994 1.891660 0.000000 4 C 2.989063 2.632962 1.449095 0.000000 5 C 2.632895 2.988575 2.418720 1.355580 0.000000 6 C 1.891065 2.767585 2.766687 2.418811 1.449154 7 H 1.088047 2.186686 3.495298 3.356512 2.821094 8 H 2.188955 1.087546 2.325699 3.448522 3.899507 9 H 2.922675 2.320210 1.091428 2.175606 2.763308 10 H 3.883987 3.378702 2.190771 1.087017 2.133064 11 H 3.378543 3.883240 3.416697 2.133054 1.087013 12 H 2.430353 3.630605 3.849241 3.376256 2.171927 13 H 3.631029 2.430941 1.086071 2.171942 3.376204 14 H 2.186703 1.088018 2.338830 2.820539 3.355111 15 H 1.087580 2.188866 3.488891 3.899747 3.448660 16 H 2.319967 2.923099 2.667614 2.763325 2.175555 6 7 8 9 10 6 C 0.000000 7 H 2.338353 0.000000 8 H 3.489026 3.037262 0.000000 9 H 2.667433 3.850083 2.429336 0.000000 10 H 3.416809 4.073794 4.199261 3.063820 0.000000 11 H 2.190801 3.245353 4.869053 3.835047 2.484797 12 H 1.086097 2.562574 4.339875 3.714281 4.283509 13 H 3.849209 4.311586 2.604213 1.800497 2.469997 14 H 3.494209 2.437678 1.807098 3.098968 3.244953 15 H 2.325516 1.807061 2.444940 3.336570 4.869539 16 H 1.091456 3.098728 3.337681 2.141347 3.835024 11 12 13 14 15 11 H 0.000000 12 H 2.469911 0.000000 13 H 4.283449 4.928984 0.000000 14 H 4.071917 4.310368 2.563534 0.000000 15 H 4.199517 2.604376 4.339622 3.037444 0.000000 16 H 3.063719 1.800477 3.714426 3.849988 2.429035 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808117 4.0931911 2.5515332 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 144.7262197433 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.712864289947E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-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 0.058637353 0.023732672 0.025550734 2 6 0.058739799 -0.023498913 0.025585661 3 6 -0.061518149 0.017586459 -0.019829465 4 6 0.002689836 0.007941422 -0.006941417 5 6 0.002728364 -0.007917359 -0.006934070 6 6 -0.061425326 -0.017846166 -0.019804960 7 1 -0.001919999 -0.001644550 -0.000110801 8 1 -0.002004363 0.001653577 -0.001606175 9 1 0.003196837 -0.001560899 0.000750966 10 1 0.002349030 -0.001185636 0.003164000 11 1 0.002347191 0.001199086 0.003166934 12 1 -0.001542998 -0.000939575 -0.001010351 13 1 -0.001553752 0.000934525 -0.001015455 14 1 -0.001921765 0.001628469 -0.000107084 15 1 -0.001988014 -0.001657426 -0.001605026 16 1 0.003185956 0.001574314 0.000746507 ------------------------------------------------------------------- Cartesian Forces: Max 0.061518149 RMS 0.019695260 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 = 0.000010190 at pt 45 Maximum DWI gradient std dev = 0.002476620 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56757 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371986 0.741472 -0.202139 2 6 0 -1.368573 -0.747302 -0.202802 3 6 0 0.234375 -1.377772 0.480966 4 6 0 1.245962 -0.673101 -0.297228 5 6 0 1.242751 0.678484 -0.297412 6 6 0 0.227982 1.378661 0.480808 7 1 0 -1.386548 1.210693 -1.185392 8 1 0 -2.074841 -1.221738 0.476991 9 1 0 0.130264 -1.075484 1.526381 10 1 0 1.872555 -1.242490 -0.977920 11 1 0 1.866562 1.250645 -0.978329 12 1 0 0.204519 2.461655 0.384914 13 1 0 0.215643 -2.460842 0.385195 14 1 0 -1.380175 -1.215753 -1.186428 15 1 0 -2.080278 1.211903 0.478384 16 1 0 0.125782 1.076169 1.526383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488778 0.000000 3 C 2.745582 1.853233 0.000000 4 C 2.977198 2.617292 1.457894 0.000000 5 C 2.617230 2.976715 2.418860 1.351589 0.000000 6 C 1.852653 2.745183 2.756440 2.418956 1.457954 7 H 1.089572 2.190788 3.479122 3.356729 2.825769 8 H 2.193038 1.089046 2.314484 3.453715 3.900892 9 H 2.923331 2.311772 1.093211 2.175372 2.764101 10 H 3.881364 3.369114 2.197791 1.086353 2.133045 11 H 3.368964 3.880635 3.420840 2.133036 1.086349 12 H 2.406040 3.621800 3.840745 3.372925 2.173291 13 H 3.622201 2.406595 1.087457 2.173309 3.372872 14 H 2.190804 1.089542 2.326633 2.825198 3.355327 15 H 1.089080 2.192949 3.473333 3.901114 3.453826 16 H 2.311519 2.923735 2.669554 2.764111 2.175317 6 7 8 9 10 6 C 0.000000 7 H 2.326186 0.000000 8 H 3.473483 3.025555 0.000000 9 H 2.669382 3.857595 2.446445 0.000000 10 H 3.420955 4.084471 4.207033 3.055322 0.000000 11 H 2.197819 3.259938 4.874965 3.833951 2.493142 12 H 1.087485 2.561691 4.332590 3.717501 4.284898 13 H 3.840713 4.302781 2.605786 1.796889 2.467351 14 H 3.478050 2.426455 1.802654 3.108124 3.259515 15 H 2.314277 1.802613 2.433647 3.349169 4.875423 16 H 1.093240 3.107887 3.350274 2.151658 3.833918 11 12 13 14 15 11 H 0.000000 12 H 2.467258 0.000000 13 H 4.284841 4.922510 0.000000 14 H 4.082612 4.301593 2.562592 0.000000 15 H 4.207262 2.605938 4.332320 3.025766 0.000000 16 H 3.055215 1.796865 3.717638 3.857481 2.446104 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992427 4.1388040 2.5688914 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 144.9123308369 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.606550635161E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 0.059500471 0.021862692 0.026315833 2 6 0.059603889 -0.021629966 0.026356841 3 6 -0.061413272 0.018275209 -0.021384085 4 6 0.001417798 0.006024232 -0.006259452 5 6 0.001447570 -0.006005523 -0.006252420 6 6 -0.061305922 -0.018529519 -0.021355022 7 1 -0.001475533 -0.001741112 0.000141507 8 1 -0.001551966 0.001744556 -0.001488494 9 1 0.002787978 -0.001514436 0.000375406 10 1 0.002388797 -0.001247532 0.003403037 11 1 0.002386334 0.001261134 0.003405617 12 1 -0.001769034 -0.000994232 -0.001141545 13 1 -0.001780016 0.000988304 -0.001146558 14 1 -0.001478338 0.001726707 0.000145304 15 1 -0.001536069 -0.001746360 -0.001487539 16 1 0.002777313 0.001525844 0.000371570 ------------------------------------------------------------------- Cartesian Forces: Max 0.061413272 RMS 0.019788493 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= -0.0038922524 Current lowest Hessian eigenvalue = 0.0003084195 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967859 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82883 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355036 0.747397 -0.194592 2 6 0 -1.351593 -0.753162 -0.195243 3 6 0 0.217022 -1.372531 0.474696 4 6 0 1.246193 -0.671591 -0.298909 5 6 0 1.242990 0.676978 -0.299091 6 6 0 0.210662 1.373348 0.474547 7 1 0 -1.390802 1.204754 -1.184691 8 1 0 -2.079470 -1.215824 0.472332 9 1 0 0.138961 -1.080458 1.527276 10 1 0 1.880715 -1.246826 -0.966103 11 1 0 1.874713 1.255028 -0.966503 12 1 0 0.198184 2.458252 0.380830 13 1 0 0.209271 -2.457460 0.381094 14 1 0 -1.384439 -1.209860 -1.185714 15 1 0 -2.084854 1.205986 0.473728 16 1 0 0.134444 1.081178 1.527266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500562 0.000000 3 C 2.722757 1.814660 0.000000 4 C 2.964929 2.601134 1.465938 0.000000 5 C 2.601080 2.964447 2.419059 1.348573 0.000000 6 C 1.814104 2.722371 2.745887 2.419160 1.465997 7 H 1.091216 2.194078 3.461367 3.355447 2.828373 8 H 2.196322 1.090650 2.301833 3.457027 3.900838 9 H 2.921970 2.301292 1.095137 2.174416 2.764612 10 H 3.878432 3.359427 2.204445 1.085661 2.133687 11 H 3.359287 3.877720 3.424771 2.133677 1.085658 12 H 2.381308 3.612042 3.831979 3.369909 2.174131 13 H 3.612419 2.381826 1.088987 2.174152 3.369856 14 H 2.194093 1.091186 2.312596 2.827788 3.354048 15 H 1.090684 2.196236 3.456499 3.901044 3.457115 16 H 2.301033 2.922352 2.671219 2.764616 2.174358 6 7 8 9 10 6 C 0.000000 7 H 2.312181 0.000000 8 H 3.456664 3.013170 0.000000 9 H 2.671057 3.862271 2.460216 0.000000 10 H 3.424889 4.094002 4.213445 3.046034 0.000000 11 H 2.204470 3.273182 4.879643 3.832266 2.501861 12 H 1.089015 2.558709 4.323762 3.720257 4.286344 13 H 3.831948 4.292287 2.605440 1.792989 2.464609 14 H 3.460315 2.414623 1.797838 3.114130 3.272740 15 H 2.301610 1.797795 2.421817 3.359039 4.880076 16 H 1.095167 3.113897 3.360136 2.161641 3.832226 11 12 13 14 15 11 H 0.000000 12 H 2.464509 0.000000 13 H 4.286289 4.915724 0.000000 14 H 4.092162 4.291131 2.559551 0.000000 15 H 4.213649 2.605583 4.323474 3.013410 0.000000 16 H 3.045922 1.792961 3.720385 3.862139 2.459838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196177 4.1870813 2.5868926 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 145.1244835693 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.501314211079E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-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=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-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 0.058643208 0.019548759 0.026320043 2 6 0.058746886 -0.019324982 0.026366668 3 6 -0.059614116 0.018284545 -0.022250851 4 6 0.000207503 0.004449862 -0.005503265 5 6 0.000230844 -0.004436252 -0.005496530 6 6 -0.059494013 -0.018525530 -0.022217143 7 1 -0.001011797 -0.001783675 0.000358769 8 1 -0.001078436 0.001774477 -0.001312997 9 1 0.002318160 -0.001434614 0.000028094 10 1 0.002360351 -0.001269261 0.003569247 11 1 0.002357512 0.001282635 0.003571442 12 1 -0.001942149 -0.001008000 -0.001252016 13 1 -0.001953079 0.001001456 -0.001256894 14 1 -0.001015403 0.001771188 0.000362730 15 1 -0.001063539 -0.001774383 -0.001312343 16 1 0.002308067 0.001443776 0.000025046 ------------------------------------------------------------------- Cartesian Forces: Max 0.059614116 RMS 0.019355019 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001661010 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09010 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337968 0.752805 -0.186880 2 6 0 -1.334495 -0.758506 -0.187516 3 6 0 0.199805 -1.367197 0.468049 4 6 0 1.246091 -0.670446 -0.300421 5 6 0 1.242894 0.675836 -0.300601 6 6 0 0.193483 1.367945 0.467910 7 1 0 -1.393606 1.198529 -1.183267 8 1 0 -2.082613 -1.209683 0.468184 9 1 0 0.146282 -1.085304 1.527042 10 1 0 1.888976 -1.251335 -0.953404 11 1 0 1.882963 1.259583 -0.953797 12 1 0 0.191122 2.454747 0.376249 13 1 0 0.202171 -2.453978 0.376496 14 1 0 -1.387256 -1.203676 -1.184275 15 1 0 -2.087947 1.199846 0.469581 16 1 0 0.141731 1.086052 1.527022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511315 0.000000 3 C 2.699646 1.776048 0.000000 4 C 2.952270 2.584556 1.473337 0.000000 5 C 2.584513 2.951789 2.419265 1.346286 0.000000 6 C 1.775525 2.699277 2.735149 2.419371 1.473394 7 H 1.092956 2.196589 3.442202 3.352684 2.829035 8 H 2.198855 1.092330 2.287847 3.458584 3.899386 9 H 2.918762 2.288932 1.097176 2.172857 2.764860 10 H 3.875217 3.349661 2.210713 1.084951 2.134845 11 H 3.349535 3.874520 3.428504 2.134835 1.084949 12 H 2.356234 3.601435 3.823056 3.367146 2.174597 13 H 3.601789 2.356710 1.090634 2.174620 3.367092 14 H 2.196599 1.092927 2.296884 2.828436 3.351289 15 H 1.092363 2.198775 3.438535 3.899578 3.458652 16 H 2.288673 2.919123 2.672681 2.764859 2.172796 6 7 8 9 10 6 C 0.000000 7 H 2.296506 0.000000 8 H 3.438718 3.000251 0.000000 9 H 2.672530 3.864314 2.470754 0.000000 10 H 3.428624 4.102440 4.218550 3.035978 0.000000 11 H 2.210733 3.285162 4.883144 3.830028 2.510925 12 H 1.090662 2.553730 4.313510 3.722673 4.287858 13 H 3.823027 4.280208 2.603251 1.788896 2.461767 14 H 3.441176 2.402214 1.792813 3.117209 3.284702 15 H 2.287615 1.792769 2.409536 3.366291 4.883554 16 H 1.097205 3.116983 3.367379 2.171361 3.829981 11 12 13 14 15 11 H 0.000000 12 H 2.461659 0.000000 13 H 4.287806 4.908738 0.000000 14 H 4.100622 4.279086 2.554514 0.000000 15 H 4.218732 2.603391 4.313206 3.000522 0.000000 16 H 3.035864 1.788866 3.722792 3.864168 2.470344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418193 4.2378758 2.6054652 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 145.3613810056 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.399742086191E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-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 0.056171237 0.016946693 0.025588522 2 6 0.056274377 -0.016738960 0.025639909 3 6 -0.056282794 0.017611016 -0.022395525 4 6 -0.000866601 0.003223703 -0.004726116 5 6 -0.000847363 -0.003214586 -0.004719634 6 6 -0.056152565 -0.017831771 -0.022357365 7 1 -0.000576022 -0.001779122 0.000524194 8 1 -0.000630395 0.001749511 -0.001100121 9 1 0.001837623 -0.001339598 -0.000264358 10 1 0.002278142 -0.001254172 0.003665382 11 1 0.002275188 0.001266999 0.003667178 12 1 -0.002050755 -0.000978595 -0.001339666 13 1 -0.002061368 0.000971737 -0.001344368 14 1 -0.000580172 0.001768486 0.000528325 15 1 -0.000616930 -0.001747876 -0.001099842 16 1 0.001828399 0.001346535 -0.000266517 ------------------------------------------------------------------- Cartesian Forces: Max 0.056282794 RMS 0.018428046 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489180 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35138 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320829 0.757708 -0.179017 2 6 0 -1.317324 -0.763347 -0.179636 3 6 0 0.182760 -1.361838 0.461046 4 6 0 1.245670 -0.669568 -0.301783 5 6 0 1.242478 0.674961 -0.301962 6 6 0 0.176480 1.362521 0.460920 7 1 0 -1.395056 1.191996 -1.181226 8 1 0 -2.084362 -1.203328 0.464602 9 1 0 0.152308 -1.090104 1.525801 10 1 0 1.897386 -1.256019 -0.939669 11 1 0 1.891362 1.264314 -0.940056 12 1 0 0.183334 2.451204 0.371090 13 1 0 0.194344 -2.450461 0.371319 14 1 0 -1.388722 -1.197179 -1.182218 15 1 0 -2.089649 1.193499 0.465999 16 1 0 0.147725 1.090875 1.525775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521059 0.000000 3 C 2.676367 1.737503 0.000000 4 C 2.939236 2.567616 1.480176 0.000000 5 C 2.567588 2.938755 2.419449 1.344533 0.000000 6 C 1.737024 2.676019 2.724366 2.419560 1.480230 7 H 1.094778 2.198315 3.421787 3.348474 2.827900 8 H 2.200657 1.094063 2.272660 3.458520 3.896596 9 H 2.913923 2.274886 1.099305 2.170796 2.764895 10 H 3.871769 3.339870 2.216560 1.084230 2.136412 11 H 3.339760 3.871086 3.432066 2.136401 1.084228 12 H 2.330891 3.590071 3.814103 3.364601 2.174816 13 H 3.590400 2.331319 1.092376 2.174841 3.364544 14 H 2.198319 1.094750 2.279690 2.827288 3.347085 15 H 1.094095 2.200585 3.419593 3.896776 3.458572 16 H 2.274635 2.914263 2.674075 2.764889 2.170735 6 7 8 9 10 6 C 0.000000 7 H 2.279352 0.000000 8 H 3.419796 2.986883 0.000000 9 H 2.673935 3.863976 2.478237 0.000000 10 H 3.432188 4.109903 4.222448 3.025122 0.000000 11 H 2.216574 3.296048 4.885560 3.827276 2.520340 12 H 1.092404 2.546881 4.301952 3.724941 4.289471 13 H 3.814077 4.266624 2.599335 1.784704 2.458808 14 H 3.420793 2.389184 1.787727 3.117629 3.295573 15 H 2.272429 1.787683 2.396833 3.371112 4.885948 16 H 1.099333 3.117411 3.372190 2.180984 3.827223 11 12 13 14 15 11 H 0.000000 12 H 2.458693 0.000000 13 H 4.289421 4.901678 0.000000 14 H 4.108107 4.265539 2.547605 0.000000 15 H 4.222612 2.599477 4.301631 2.987182 0.000000 16 H 3.025008 1.784674 3.725051 3.863817 2.477801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657046 4.2910476 2.6245212 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 145.6215719327 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.304352908215E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-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 0.052075744 0.014116731 0.024104659 2 6 0.052176660 -0.013931748 0.024159378 3 6 -0.051445783 0.016231395 -0.021769860 4 6 -0.001757323 0.002293242 -0.003948137 5 6 -0.001740148 -0.002287788 -0.003941853 6 6 -0.051309378 -0.016425599 -0.021727968 7 1 -0.000201350 -0.001731644 0.000628634 8 1 -0.000239731 0.001674033 -0.000865671 9 1 0.001381574 -0.001243067 -0.000486684 10 1 0.002151788 -0.001203256 0.003688435 11 1 0.002148994 0.001215262 0.003689829 12 1 -0.002085328 -0.000903786 -0.001402735 13 1 -0.002095345 0.000896936 -0.001407213 14 1 -0.000205801 0.001722656 0.000632918 15 1 -0.000228015 -0.001671344 -0.000865813 16 1 0.001373442 0.001247976 -0.000487919 ------------------------------------------------------------------- Cartesian Forces: Max 0.052176660 RMS 0.017001128 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431272 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303664 0.762092 -0.171006 2 6 0 -1.300125 -0.767671 -0.171606 3 6 0 0.165931 -1.356541 0.453690 4 6 0 1.244932 -0.668885 -0.303012 5 6 0 1.241747 0.674279 -0.303188 6 6 0 0.159698 1.357162 0.453580 7 1 0 -1.395270 1.185081 -1.178667 8 1 0 -2.084820 -1.196738 0.461642 9 1 0 0.157153 -1.095012 1.523660 10 1 0 1.906062 -1.260902 -0.924626 11 1 0 1.900026 1.269245 -0.925009 12 1 0 0.174783 2.447703 0.365200 13 1 0 0.185753 -2.446988 0.365411 14 1 0 -1.388954 -1.190299 -1.179641 15 1 0 -2.090062 1.186920 0.463037 16 1 0 0.152539 1.095799 1.523629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529767 0.000000 3 C 2.653029 1.699142 0.000000 4 C 2.925827 2.550361 1.486510 0.000000 5 C 2.550353 2.925345 2.419602 1.343168 0.000000 6 C 1.698719 2.652707 2.713710 2.419717 1.486558 7 H 1.096673 2.199196 3.400262 3.342847 2.825108 8 H 2.201696 1.095833 2.256430 3.456960 3.892520 9 H 2.907699 2.259367 1.101503 2.168312 2.764798 10 H 3.868176 3.330157 2.221927 1.083504 2.138323 11 H 3.330069 3.867507 3.435499 2.138312 1.083503 12 H 2.305343 3.578008 3.805283 3.362268 2.174899 13 H 3.578310 2.305716 1.094194 2.174925 3.362210 14 H 2.199192 1.096649 2.261210 2.824483 3.341467 15 H 1.095862 2.201636 3.399822 3.892690 3.457000 16 H 2.259132 2.908019 2.675616 2.764788 2.168251 6 7 8 9 10 6 C 0.000000 7 H 2.260921 0.000000 8 H 3.400049 2.973072 0.000000 9 H 2.675488 3.861529 2.482876 0.000000 10 H 3.435622 4.116571 4.225280 3.013354 0.000000 11 H 2.221931 3.306116 4.887011 3.824042 2.530154 12 H 1.094220 2.538268 4.289179 3.727354 4.291239 13 H 3.805261 4.251557 2.593817 1.780505 2.455699 14 H 3.399307 2.375388 1.782717 3.115664 3.305623 15 H 2.256212 1.782676 2.383665 3.373739 4.887377 16 H 1.101530 3.115459 3.374807 2.190816 3.823982 11 12 13 14 15 11 H 0.000000 12 H 2.455579 0.000000 13 H 4.291189 4.894703 0.000000 14 H 4.114801 4.250513 2.538928 0.000000 15 H 4.225430 2.593967 4.288841 2.973401 0.000000 16 H 3.013241 1.780477 3.727454 3.861361 2.482422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911192 4.3464837 2.6439542 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 145.9036086543 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.217775090812E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-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 0.046266234 0.011071564 0.021822340 2 6 0.046361530 -0.010915703 0.021878114 3 6 -0.045044908 0.014102799 -0.020311122 4 6 -0.002423477 0.001592109 -0.003169768 5 6 -0.002406695 -0.001589292 -0.003163612 6 6 -0.044908316 -0.014264625 -0.020267068 7 1 0.000087922 -0.001641327 0.000667356 8 1 0.000070727 0.001549246 -0.000621727 9 1 0.000975345 -0.001155578 -0.000629689 10 1 0.001986630 -0.001114080 0.003628728 11 1 0.001984288 0.001125008 0.003629740 12 1 -0.002036239 -0.000781032 -0.001439239 13 1 -0.002045340 0.000774514 -0.001443421 14 1 0.000083380 0.001633688 0.000671714 15 1 0.000080479 -0.001546071 -0.000622305 16 1 0.000968440 0.001158781 -0.000630041 ------------------------------------------------------------------- Cartesian Forces: Max 0.046361530 RMS 0.015043299 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509029 at pt 36 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87394 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286532 0.765895 -0.162838 2 6 0 -1.282956 -0.771418 -0.163416 3 6 0 0.149384 -1.351434 0.445957 4 6 0 1.243863 -0.668342 -0.304113 5 6 0 1.240685 0.673737 -0.304287 6 6 0 0.143205 1.351997 0.445864 7 1 0 -1.394376 1.177640 -1.175678 8 1 0 -2.084084 -1.189847 0.459388 9 1 0 0.160965 -1.100306 1.520695 10 1 0 1.915235 -1.266034 -0.907798 11 1 0 1.909190 1.274428 -0.908177 12 1 0 0.165367 2.444359 0.358290 13 1 0 0.176297 -2.443674 0.358483 14 1 0 -1.388081 -1.182891 -1.176631 15 1 0 -2.089285 1.180043 0.460779 16 1 0 0.156321 1.101106 1.520663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537318 0.000000 3 C 2.629747 1.661130 0.000000 4 C 2.912026 2.532832 1.492348 0.000000 5 C 2.532849 2.911542 2.419735 1.342083 0.000000 6 C 1.660778 2.629459 2.703439 2.419852 1.492389 7 H 1.098639 2.199072 3.377738 3.335803 2.820777 8 H 2.201859 1.097622 2.239346 3.454003 3.887188 9 H 2.900386 2.242611 1.103749 2.165452 2.764702 10 H 3.864585 3.320719 2.226696 1.082780 2.140550 11 H 3.320658 3.863929 3.438858 2.140539 1.082780 12 H 2.279655 3.565255 3.796839 3.360185 2.174953 13 H 3.565526 2.279964 1.096067 2.174979 3.360124 14 H 2.199058 1.098620 2.241651 2.820138 3.334436 15 H 1.097647 2.201815 3.379384 3.887346 3.454036 16 H 2.242402 2.900688 2.677685 2.764688 2.165394 6 7 8 9 10 6 C 0.000000 7 H 2.241418 0.000000 8 H 3.379641 2.958738 0.000000 9 H 2.677568 3.857272 2.484881 0.000000 10 H 3.438980 4.122721 4.227240 3.000418 0.000000 11 H 2.226689 3.315791 4.887650 3.820349 2.540469 12 H 1.096091 2.527930 4.275244 3.730396 4.293255 13 H 3.796821 4.234923 2.586810 1.776403 2.452388 14 H 3.376831 2.360540 1.777927 3.111580 3.315280 15 H 2.239152 1.777890 2.369897 3.374468 4.887993 16 H 1.103772 3.111394 3.375528 2.201417 3.820282 11 12 13 14 15 11 H 0.000000 12 H 2.452264 0.000000 13 H 4.293207 4.888045 0.000000 14 H 4.120980 4.233926 2.528522 0.000000 15 H 4.227380 2.586977 4.274886 2.959097 0.000000 16 H 3.000309 1.776379 3.730486 3.857100 2.484418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178837 4.4041018 2.6636138 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 146.2059635081 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.142845675697E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-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 0.038601720 0.007817419 0.018678358 2 6 0.038685430 -0.007696543 0.018731672 3 6 -0.036983216 0.011169542 -0.017947284 4 6 -0.002812493 0.001057527 -0.002376485 5 6 -0.002794873 -0.001056100 -0.002370376 6 6 -0.036855416 -0.011293907 -0.017903921 7 1 0.000271806 -0.001502156 0.000638417 8 1 0.000283062 0.001371546 -0.000377876 9 1 0.000638167 -0.001085790 -0.000687389 10 1 0.001783310 -0.000979001 0.003466783 11 1 0.001781739 0.000988601 0.003467467 12 1 -0.001891026 -0.000607645 -0.001446206 13 1 -0.001898809 0.000601773 -0.001449980 14 1 0.000267340 0.001495528 0.000642676 15 1 0.000290749 -0.001368494 -0.000378867 16 1 0.000632512 0.001087698 -0.000686989 ------------------------------------------------------------------- Cartesian Forces: Max 0.038685430 RMS 0.012512698 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813334 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13520 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269544 0.768965 -0.154476 2 6 0 -1.265930 -0.774438 -0.155029 3 6 0 0.133258 -1.346759 0.437756 4 6 0 1.242422 -0.667901 -0.305070 5 6 0 1.239252 0.673297 -0.305241 6 6 0 0.127138 1.347270 0.437684 7 1 0 -1.392537 1.169405 -1.172328 8 1 0 -2.082233 -1.182524 0.458011 9 1 0 0.163946 -1.106555 1.516931 10 1 0 1.925379 -1.271490 -0.888285 11 1 0 1.919327 1.279937 -0.888661 12 1 0 0.154860 2.441381 0.349751 13 1 0 0.165748 -2.440728 0.349923 14 1 0 -1.386267 -1.174692 -1.173257 15 1 0 -2.087394 1.172735 0.459395 16 1 0 0.159272 1.107363 1.516903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543408 0.000000 3 C 2.606699 1.623783 0.000000 4 C 2.897798 2.515093 1.497626 0.000000 5 C 2.515142 2.897316 2.419895 1.341202 0.000000 6 C 1.623518 2.606452 2.694036 2.420012 1.497657 7 H 1.100683 2.197601 3.354325 3.327287 2.815010 8 H 2.200889 1.099410 2.221662 3.449704 3.880579 9 H 2.892416 2.224926 1.106010 2.162225 2.764863 10 H 3.861278 3.311975 2.230639 1.082076 2.143106 11 H 3.311950 3.860639 3.442231 2.143094 1.082078 12 H 2.253918 3.551752 3.789224 3.358455 2.175097 13 H 3.551987 2.254152 1.097970 2.175122 3.358392 14 H 2.197577 1.100670 2.221244 2.814354 3.325939 15 H 1.099430 2.200864 3.358513 3.880724 3.449737 16 H 2.224755 2.892703 2.681035 2.764844 2.162170 6 7 8 9 10 6 C 0.000000 7 H 2.221078 0.000000 8 H 3.358808 2.943680 0.000000 9 H 2.680930 3.851590 2.484432 0.000000 10 H 3.442349 4.128827 4.228639 2.985785 0.000000 11 H 2.230620 3.325827 4.887711 3.816225 2.551434 12 H 1.097989 2.515768 4.260164 3.735002 4.295682 13 H 3.789211 4.216463 2.578407 1.772548 2.448791 14 H 3.353479 2.344106 1.773546 3.105626 3.325294 15 H 2.221505 1.773516 2.355265 3.373733 4.888029 16 H 1.106029 3.105467 3.374786 2.213923 3.816150 11 12 13 14 15 11 H 0.000000 12 H 2.448666 0.000000 13 H 4.295634 4.882121 0.000000 14 H 4.127124 4.215521 2.516282 0.000000 15 H 4.228778 2.578602 4.259782 2.944070 0.000000 16 H 2.985684 1.772531 3.735081 3.851419 2.483970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457067 4.4638113 2.6832116 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 146.5262806621 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.826054733639E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-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 0.028947003 0.004416034 0.014615971 2 6 0.029009906 -0.004334959 0.014661673 3 6 -0.027201211 0.007387336 -0.014616499 4 6 -0.002836364 0.000634809 -0.001535939 5 6 -0.002817257 -0.000633203 -0.001529759 6 6 -0.027095214 -0.007470627 -0.014578446 7 1 0.000329797 -0.001298271 0.000543123 8 1 0.000381382 0.001129978 -0.000143197 9 1 0.000385766 -0.001041493 -0.000656138 10 1 0.001534578 -0.000781209 0.003165487 11 1 0.001534144 0.000789219 0.003165948 12 1 -0.001630188 -0.000382394 -0.001418125 13 1 -0.001636124 0.000377463 -0.001421311 14 1 0.000325526 0.001292361 0.000546976 15 1 0.000387024 -0.001127639 -0.000144519 16 1 0.000381233 0.001042593 -0.000655246 ------------------------------------------------------------------- Cartesian Forces: Max 0.029009906 RMS 0.009381388 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625039 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39642 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253031 0.770938 -0.145832 2 6 0 -1.249383 -0.776368 -0.146357 3 6 0 0.117908 -1.343116 0.428835 4 6 0 1.240532 -0.667540 -0.305778 5 6 0 1.237376 0.672937 -0.305944 6 6 0 0.111851 1.343584 0.428786 7 1 0 -1.390089 1.159872 -1.168645 8 1 0 -2.079320 -1.174558 0.457967 9 1 0 0.166454 -1.115197 1.512278 10 1 0 1.937598 -1.277315 -0.864185 11 1 0 1.931547 1.285824 -0.864557 12 1 0 0.142799 2.439270 0.338049 13 1 0 0.153648 -2.438652 0.338197 14 1 0 -1.383853 -1.165207 -1.169544 15 1 0 -2.084442 1.164782 0.459339 16 1 0 0.161746 1.116014 1.512256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547310 0.000000 3 C 2.584364 1.587933 0.000000 4 C 2.883167 2.497385 1.502113 0.000000 5 C 2.497473 2.882694 2.420244 1.340481 0.000000 6 C 1.587770 2.584171 2.686707 2.420356 1.502133 7 H 1.102816 2.194060 3.330308 3.317249 2.808013 8 H 2.198244 1.101162 2.203876 3.444095 3.872631 9 H 2.884747 2.206914 1.108221 2.158557 2.765905 10 H 3.858948 3.305007 2.233272 1.081455 2.146026 11 H 3.305028 3.858337 3.445791 2.146012 1.081458 12 H 2.228411 3.537393 3.783558 3.357350 2.175491 13 H 3.537584 2.228560 1.099860 2.175513 3.357287 14 H 2.194028 1.102810 2.200398 2.807340 3.315935 15 H 1.101176 2.198238 3.337788 3.872758 3.444132 16 H 2.206791 2.885029 2.687572 2.765880 2.158507 6 7 8 9 10 6 C 0.000000 7 H 2.200309 0.000000 8 H 3.338131 2.927537 0.000000 9 H 2.687478 3.845272 2.481652 0.000000 10 H 3.445901 4.135950 4.230163 2.968301 0.000000 11 H 2.233241 3.337904 4.887699 3.811798 2.563146 12 H 1.099873 2.501346 4.244049 3.743476 4.298799 13 H 3.783552 4.195602 2.568740 1.769227 2.444771 14 H 3.329538 2.325088 1.769902 3.098083 3.337342 15 H 2.203771 1.769881 2.339346 3.372464 4.887981 16 H 1.108235 3.097959 3.373518 2.231215 3.811712 11 12 13 14 15 11 H 0.000000 12 H 2.444651 0.000000 13 H 4.298752 4.877935 0.000000 14 H 4.134301 4.194730 2.501771 0.000000 15 H 4.230309 2.568975 4.243637 2.927957 0.000000 16 H 2.968211 1.769218 3.743545 3.845113 2.481204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737350 4.5251805 2.7019015 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 146.8573058468 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.400309445234E-02 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-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 0.017364990 0.001146535 0.009665620 2 6 0.017395397 -0.001107696 0.009696902 3 6 -0.015909879 0.002820426 -0.010344351 4 6 -0.002319451 0.000277028 -0.000584133 5 6 -0.002299251 -0.000273134 -0.000577772 6 6 -0.015842830 -0.002862258 -0.010318201 7 1 0.000234574 -0.000995954 0.000391411 8 1 0.000350913 0.000802253 0.000069744 9 1 0.000230295 -0.001029156 -0.000538539 10 1 0.001212939 -0.000485409 0.002650733 11 1 0.001214031 0.000491490 0.002651206 12 1 -0.001220073 -0.000113216 -0.001342688 13 1 -0.001223450 0.000109532 -0.001344975 14 1 0.000230594 0.000990647 0.000394351 15 1 0.000354679 -0.000801069 0.000068254 16 1 0.000226521 0.001029982 -0.000537561 ------------------------------------------------------------------- Cartesian Forces: Max 0.017395397 RMS 0.005719495 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005011992 at pt 49 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65735 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238669 0.770938 -0.136793 2 6 0 -1.235004 -0.776346 -0.137289 3 6 0 0.104801 -1.342695 0.418407 4 6 0 1.238271 -0.667265 -0.305603 5 6 0 1.235143 0.672670 -0.305760 6 6 0 0.098799 1.343133 0.418382 7 1 0 -1.388680 1.148361 -1.164439 8 1 0 -2.075475 -1.165982 0.460896 9 1 0 0.169437 -1.131286 1.506307 10 1 0 1.954930 -1.282861 -0.831307 11 1 0 1.948904 1.291456 -0.831669 12 1 0 0.128645 2.439786 0.318097 13 1 0 0.139468 -2.439210 0.318221 14 1 0 -1.382499 -1.153770 -1.165302 15 1 0 -2.080551 1.156212 0.462245 16 1 0 0.164673 1.132118 1.506293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547288 0.000000 3 C 2.565269 1.557122 0.000000 4 C 2.869173 2.481395 1.505042 0.000000 5 C 2.481522 2.868737 2.421526 1.339938 0.000000 6 C 1.557063 2.565149 2.685835 2.421621 1.505051 7 H 1.104992 2.187041 3.307756 3.306806 2.801438 8 H 2.192974 1.102739 2.187838 3.437609 3.863754 9 H 2.881144 2.190855 1.110134 2.154237 2.770121 10 H 3.859989 3.303619 2.233460 1.081167 2.149044 11 H 3.303697 3.859435 3.449951 2.149030 1.081172 12 H 2.204886 3.522842 3.783886 3.357683 2.176289 13 H 3.522974 2.204945 1.101627 2.176308 3.357626 14 H 2.187011 1.104995 2.180800 2.800751 3.305562 15 H 1.102746 2.192982 3.319974 3.863838 3.437655 16 H 2.190787 2.881440 2.704031 2.770083 2.154191 6 7 8 9 10 6 C 0.000000 7 H 2.180791 0.000000 8 H 3.320381 2.910255 0.000000 9 H 2.703945 3.841536 2.476634 0.000000 10 H 3.450041 4.147474 4.234102 2.945403 0.000000 11 H 2.233425 3.357183 4.889310 3.808190 2.574324 12 H 1.101633 2.483539 4.228487 3.763783 4.302853 13 H 3.783887 4.171832 2.558796 1.767232 2.440177 14 H 3.307086 2.302139 1.767734 3.089741 3.356583 15 H 2.187791 1.767724 2.322201 3.374190 4.889526 16 H 1.110143 3.089657 3.375260 2.263410 3.808086 11 12 13 14 15 11 H 0.000000 12 H 2.440076 0.000000 13 H 4.302810 4.879008 0.000000 14 H 4.145924 4.171052 2.483864 0.000000 15 H 4.234267 2.559079 4.228036 2.910705 0.000000 16 H 2.945325 1.767230 3.763846 3.841412 2.476217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973052 4.5841033 2.7155592 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 147.1559827854 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.165517288616E-02 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.005273538 -0.000923418 0.004420249 2 6 0.005266889 0.000924656 0.004431849 3 6 -0.004787239 -0.001784979 -0.005701618 4 6 -0.000914888 -0.000041399 0.000580673 5 6 -0.000896678 0.000050230 0.000587219 6 6 -0.004772671 0.001776622 -0.005693253 7 1 -0.000043040 -0.000543063 0.000227873 8 1 0.000193098 0.000368854 0.000235443 9 1 0.000160320 -0.001035795 -0.000375134 10 1 0.000730230 -0.000036349 0.001785879 11 1 0.000733028 0.000039889 0.001786883 12 1 -0.000623934 0.000131049 -0.001186991 13 1 -0.000624120 -0.000133108 -0.001187886 14 1 -0.000046481 0.000538712 0.000229262 15 1 0.000195319 -0.000368708 0.000234120 16 1 0.000156626 0.001036806 -0.000374568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701618 RMS 0.002191105 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014466411 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91527 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233868 0.769182 -0.128836 2 6 0 -1.230234 -0.774613 -0.129315 3 6 0 0.099270 -1.350773 0.406038 4 6 0 1.238000 -0.667122 -0.301860 5 6 0 1.234915 0.672556 -0.301998 6 6 0 0.093266 1.351204 0.406023 7 1 0 -1.396100 1.138774 -1.158957 8 1 0 -2.072058 -1.160385 0.470932 9 1 0 0.173670 -1.164948 1.498698 10 1 0 1.977679 -1.283091 -0.794754 11 1 0 1.971736 1.291803 -0.795073 12 1 0 0.117552 2.446770 0.281316 13 1 0 0.128411 -2.446229 0.281434 14 1 0 -1.390011 -1.144305 -1.159790 15 1 0 -2.077079 1.150618 0.472243 16 1 0 0.168778 1.165818 1.498689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543800 0.000000 3 C 2.560772 1.544714 0.000000 4 C 2.864094 2.476591 1.505060 0.000000 5 C 2.476733 2.863752 2.425873 1.339681 0.000000 6 C 1.544703 2.560730 2.701983 2.425933 1.505064 7 H 1.106376 2.179157 3.298967 3.306714 2.806061 8 H 2.187582 1.103533 2.180624 3.434676 3.859166 9 H 2.893249 2.184888 1.110843 2.150032 2.783014 10 H 3.869018 3.315428 2.230449 1.081428 2.149200 11 H 3.315554 3.868581 3.454273 2.149189 1.081432 12 H 2.192911 3.516028 3.799634 3.360330 2.176371 13 H 3.516105 2.192928 1.102906 2.176383 3.360292 14 H 2.179147 1.106381 2.170807 2.805386 3.305605 15 H 1.103537 2.187586 3.316298 3.859166 3.434719 16 H 2.184850 2.893597 2.744439 2.782963 2.149984 6 7 8 9 10 6 C 0.000000 7 H 2.170829 0.000000 8 H 3.316763 2.898205 0.000000 9 H 2.744344 3.851551 2.469740 0.000000 10 H 3.454328 4.168988 4.244689 2.920330 0.000000 11 H 2.230428 3.390892 4.895739 3.811831 2.574901 12 H 1.102908 2.465032 4.223969 3.811781 4.304632 13 H 3.799639 4.153446 2.555654 1.767897 2.435337 14 H 3.298400 2.283088 1.767682 3.084328 3.390257 15 H 2.180601 1.767678 2.311008 3.388411 4.895843 16 H 1.110850 3.084260 3.389521 2.330772 3.811713 11 12 13 14 15 11 H 0.000000 12 H 2.435274 0.000000 13 H 4.304603 4.893011 0.000000 14 H 4.167611 4.152752 2.465307 0.000000 15 H 4.244871 2.555948 4.223494 2.898666 0.000000 16 H 2.920252 1.767897 3.811853 3.851494 2.469352 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963337 4.6134711 2.7083577 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 147.2164478993 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.587464794165E-03 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-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 -0.000122373 -0.000312396 0.001842982 2 6 -0.000134062 0.000301888 0.001846128 3 6 -0.000435096 -0.003137270 -0.003416542 4 6 0.000614361 -0.000141412 0.001527641 5 6 0.000625238 0.000152605 0.001533760 6 6 -0.000443909 0.003138065 -0.003415971 7 1 -0.000300643 -0.000151340 0.000177729 8 1 0.000075390 0.000070531 0.000304804 9 1 0.000070754 -0.000932252 -0.000337016 10 1 0.000258628 0.000240495 0.000835205 11 1 0.000261124 -0.000239406 0.000836963 12 1 -0.000155341 0.000054876 -0.000940487 13 1 -0.000154572 -0.000055630 -0.000940266 14 1 -0.000302890 0.000148329 0.000178214 15 1 0.000076530 -0.000070283 0.000303840 16 1 0.000066862 0.000933201 -0.000336986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416542 RMS 0.001135477 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 = 0.000000297 at pt 82 Maximum DWI gradient std dev = 0.029667079 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16561 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235657 0.768661 -0.122704 2 6 0 -1.232056 -0.774128 -0.123171 3 6 0 0.098067 -1.361573 0.393597 4 6 0 1.240791 -0.666988 -0.295267 5 6 0 1.237739 0.672456 -0.295381 6 6 0 0.092028 1.362006 0.393585 7 1 0 -1.411817 1.134768 -1.152231 8 1 0 -2.069060 -1.158224 0.485536 9 1 0 0.175903 -1.203305 1.490333 10 1 0 1.995198 -1.279099 -0.770683 11 1 0 1.989339 1.287905 -0.770942 12 1 0 0.113147 2.454736 0.240632 13 1 0 0.124064 -2.454212 0.240766 14 1 0 -1.405808 -1.140427 -1.153044 15 1 0 -2.074039 1.148473 0.486802 16 1 0 0.170846 1.204213 1.490327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542794 0.000000 3 C 2.565791 1.543168 0.000000 4 C 2.867693 2.481143 1.504261 0.000000 5 C 2.481282 2.867430 2.431218 1.339448 0.000000 6 C 1.543166 2.565795 2.723586 2.431252 1.504262 7 H 1.106794 2.176043 3.301674 3.319193 2.822777 8 H 2.185728 1.103916 2.178588 3.435998 3.859552 9 H 2.912566 2.184019 1.110828 2.147089 2.799063 10 H 3.879643 3.330081 2.227433 1.081587 2.146678 11 H 3.330229 3.879301 3.457282 2.146671 1.081591 12 H 2.189551 3.516744 3.819403 3.362131 2.174520 13 H 3.516798 2.189565 1.103582 2.174530 3.362110 14 H 2.176045 1.106798 2.168558 2.822130 3.318203 15 H 1.103919 2.185726 3.320702 3.859486 3.436026 16 H 2.183993 2.912962 2.791303 2.799021 2.147039 6 7 8 9 10 6 C 0.000000 7 H 2.168578 0.000000 8 H 3.321192 2.893452 0.000000 9 H 2.791185 3.869184 2.459982 0.000000 10 H 3.457313 4.192861 4.255690 2.903063 0.000000 11 H 2.227420 3.425886 4.902336 3.822047 2.567011 12 H 1.103585 2.451101 4.227941 3.866129 4.301907 13 H 3.819411 4.144895 2.559158 1.768863 2.430034 14 H 3.301173 2.275204 1.767814 3.081105 3.425241 15 H 2.178562 1.767810 2.306703 3.405903 4.902353 16 H 1.110835 3.081031 3.407036 2.407523 3.821945 11 12 13 14 15 11 H 0.000000 12 H 2.429994 0.000000 13 H 4.301889 4.908960 0.000000 14 H 4.191638 4.144244 2.451376 0.000000 15 H 4.255867 2.559434 4.227474 2.893906 0.000000 16 H 2.902973 1.768862 3.866221 3.869184 2.459610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809633 4.6164788 2.6887045 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 147.1094309170 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.138336281879E-03 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-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 -0.000512472 -0.000001608 0.001320748 2 6 -0.000518417 -0.000005649 0.001323629 3 6 -0.000188040 -0.002407952 -0.002750171 4 6 0.000767829 -0.000059728 0.001575134 5 6 0.000773509 0.000067339 0.001580324 6 6 -0.000196747 0.002408374 -0.002749331 7 1 -0.000314816 -0.000065934 0.000180362 8 1 0.000086953 0.000042881 0.000276113 9 1 0.000015516 -0.000741432 -0.000326654 10 1 0.000216698 0.000129956 0.000456328 11 1 0.000217941 -0.000129047 0.000457724 12 1 -0.000065676 -0.000062076 -0.000736879 13 1 -0.000065602 0.000061497 -0.000736633 14 1 -0.000316252 0.000063660 0.000180876 15 1 0.000087522 -0.000042319 0.000275274 16 1 0.000012055 0.000742038 -0.000326845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750171 RMS 0.000917453 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025175147 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 = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42622 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238398 0.768452 -0.116681 2 6 0 -1.234821 -0.773948 -0.117133 3 6 0 0.097102 -1.371842 0.380552 4 6 0 1.244599 -0.666821 -0.287834 5 6 0 1.241569 0.672320 -0.287925 6 6 0 0.091022 1.372275 0.380543 7 1 0 -1.430426 1.132130 -1.144469 8 1 0 -2.065387 -1.156167 0.502173 9 1 0 0.177027 -1.241829 1.480870 10 1 0 2.011399 -1.275168 -0.749181 11 1 0 2.005604 1.284058 -0.749380 12 1 0 0.109863 2.461235 0.199027 13 1 0 0.120826 -2.460728 0.199175 14 1 0 -1.424487 -1.137916 -1.145261 15 1 0 -2.070334 1.146443 0.503387 16 1 0 0.171789 1.242766 1.480866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542404 0.000000 3 C 2.571315 1.542461 0.000000 4 C 2.873078 2.487596 1.503511 0.000000 5 C 2.487730 2.872867 2.436240 1.339144 0.000000 6 C 1.542463 2.571345 2.744124 2.436263 1.503510 7 H 1.107016 2.174124 3.305890 3.335537 2.843352 8 H 2.184273 1.104297 2.176618 3.437961 3.860515 9 H 2.932034 2.183081 1.110852 2.144448 2.815288 10 H 3.890709 3.344944 2.224899 1.082086 2.144319 11 H 3.345102 3.890434 3.460193 2.144314 1.082088 12 H 2.187006 3.517747 3.837394 3.362944 2.172118 13 H 3.517791 2.187020 1.104143 2.172129 3.362932 14 H 2.174131 1.107020 2.167501 2.842733 3.334641 15 H 1.104300 2.184269 3.324850 3.860406 3.437974 16 H 2.183062 2.932455 2.837683 2.815269 2.144402 6 7 8 9 10 6 C 0.000000 7 H 2.167519 0.000000 8 H 3.325344 2.889794 0.000000 9 H 2.837543 3.887415 2.448185 0.000000 10 H 3.460213 4.218708 4.266173 2.887760 0.000000 11 H 2.224889 3.462005 4.908569 3.833773 2.559233 12 H 1.104146 2.438031 4.231927 3.919223 4.298330 13 H 3.837406 4.137679 2.563828 1.769637 2.424705 14 H 3.305436 2.270054 1.767803 3.077696 3.461363 15 H 2.176592 1.767800 2.302615 3.421980 4.908530 16 H 1.110858 3.077616 3.423109 2.484600 3.833701 11 12 13 14 15 11 H 0.000000 12 H 2.424675 0.000000 13 H 4.298321 4.921975 0.000000 14 H 4.217607 4.137056 2.438305 0.000000 15 H 4.266337 2.564093 4.231478 2.890235 0.000000 16 H 2.887659 1.769636 3.919336 3.887453 2.447828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664708 4.6144350 2.6679423 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 146.9857323304 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.715749792818E-03 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 -0.000453401 0.000025224 0.001007422 2 6 -0.000456564 -0.000029450 0.001009960 3 6 -0.000132407 -0.001726433 -0.002148647 4 6 0.000643487 -0.000057682 0.001278132 5 6 0.000646105 0.000062496 0.001281914 6 6 -0.000139574 0.001726393 -0.002147802 7 1 -0.000255382 -0.000047173 0.000171032 8 1 0.000090976 0.000038499 0.000214124 9 1 0.000001344 -0.000566312 -0.000314841 10 1 0.000155880 0.000088610 0.000344196 11 1 0.000156524 -0.000087984 0.000345135 12 1 -0.000044977 -0.000124386 -0.000555341 13 1 -0.000045376 0.000123883 -0.000555252 14 1 -0.000256370 0.000045539 0.000171551 15 1 0.000091200 -0.000037837 0.000213459 16 1 -0.000001465 0.000566614 -0.000315042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148647 RMS 0.000705521 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033013757 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68749 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241335 0.768243 -0.110630 2 6 0 -1.237775 -0.773761 -0.111066 3 6 0 0.096141 -1.381442 0.367246 4 6 0 1.248660 -0.666647 -0.280218 5 6 0 1.245644 0.672171 -0.280288 6 6 0 0.090019 1.381871 0.367242 7 1 0 -1.449795 1.129837 -1.136132 8 1 0 -2.061250 -1.154105 0.519422 9 1 0 0.177893 -1.279893 1.470491 10 1 0 2.027278 -1.271573 -0.727308 11 1 0 2.021528 1.280545 -0.727458 12 1 0 0.106743 2.466294 0.157390 13 1 0 0.117740 -2.465805 0.157544 14 1 0 -1.443918 -1.135745 -1.136903 15 1 0 -2.066174 1.144415 0.520581 16 1 0 0.172468 1.280849 1.470489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542009 0.000000 3 C 2.576500 1.541878 0.000000 4 C 2.878844 2.494483 1.502811 0.000000 5 C 2.494610 2.878667 2.440898 1.338821 0.000000 6 C 1.541883 2.576541 2.763319 2.440918 1.502811 7 H 1.107186 2.172418 3.310073 3.352850 2.864842 8 H 2.182807 1.104666 2.174666 3.439846 3.861394 9 H 2.951104 2.182110 1.110921 2.141868 2.831232 10 H 3.901919 3.359783 2.222478 1.082622 2.142176 11 H 3.359942 3.901688 3.462898 2.142173 1.082625 12 H 2.184611 3.518203 3.853469 3.363152 2.169686 13 H 3.518248 2.184624 1.104665 2.169698 3.363147 14 H 2.172429 1.107189 2.166705 2.864252 3.352028 15 H 1.104669 2.182802 3.328524 3.861263 3.439847 16 H 2.182096 2.951530 2.882840 2.831238 2.141825 6 7 8 9 10 6 C 0.000000 7 H 2.166722 0.000000 8 H 3.329007 2.886369 0.000000 9 H 2.882684 3.905208 2.436004 0.000000 10 H 3.462915 4.245462 4.276002 2.872389 0.000000 11 H 2.222468 3.498545 4.914398 3.845233 2.552125 12 H 1.104668 2.425309 4.235392 3.970292 4.294508 13 H 3.853486 4.130303 2.568950 1.770264 2.419812 14 H 3.309653 2.265590 1.767723 3.074012 3.497916 15 H 2.174642 1.767720 2.298526 3.437359 4.914324 16 H 1.110926 3.073925 3.438463 2.560748 3.845191 11 12 13 14 15 11 H 0.000000 12 H 2.419785 0.000000 13 H 4.294506 4.932111 0.000000 14 H 4.244458 4.129700 2.425577 0.000000 15 H 4.276149 2.569210 4.234969 2.886795 0.000000 16 H 2.872280 1.770262 3.970420 3.905269 2.435664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537125 4.6108806 2.6477722 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 146.8651580786 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.115129874430E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-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 -0.000329645 0.000037806 0.000742968 2 6 -0.000331284 -0.000040198 0.000744934 3 6 -0.000088643 -0.001209193 -0.001582581 4 6 0.000467884 -0.000066677 0.000957463 5 6 0.000468880 0.000069721 0.000959807 6 6 -0.000093978 0.001208945 -0.001581890 7 1 -0.000184896 -0.000036941 0.000150200 8 1 0.000084703 0.000031417 0.000149829 9 1 -0.000004372 -0.000418004 -0.000293808 10 1 0.000090596 0.000070052 0.000268204 11 1 0.000090942 -0.000069721 0.000268780 12 1 -0.000031097 -0.000160918 -0.000394988 13 1 -0.000031762 0.000160568 -0.000395015 14 1 -0.000185575 0.000035843 0.000150670 15 1 0.000084736 -0.000030783 0.000149370 16 1 -0.000006488 0.000418084 -0.000293945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582581 RMS 0.000516353 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045030850 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94879 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244232 0.768036 -0.104539 2 6 0 -1.240685 -0.773572 -0.104959 3 6 0 0.095186 -1.390618 0.353798 4 6 0 1.252690 -0.666471 -0.272507 5 6 0 1.249683 0.672018 -0.272559 6 6 0 0.089021 1.391043 0.353800 7 1 0 -1.469253 1.127669 -1.127398 8 1 0 -2.056722 -1.152092 0.536811 9 1 0 0.178663 -1.317927 1.459291 10 1 0 2.042711 -1.268195 -0.704945 11 1 0 2.036995 1.277244 -0.705056 12 1 0 0.103725 2.470154 0.115653 13 1 0 0.114747 -2.469684 0.115807 14 1 0 -1.463432 -1.133692 -1.128147 15 1 0 -2.061630 1.142441 0.537917 16 1 0 0.173050 1.318893 1.459291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541612 0.000000 3 C 2.581453 1.541349 0.000000 4 C 2.884552 2.501292 1.502153 0.000000 5 C 2.501412 2.884398 2.445333 1.338492 0.000000 6 C 1.541355 2.581499 2.781668 2.445352 1.502152 7 H 1.107344 2.170793 3.314088 3.370274 2.886344 8 H 2.181367 1.105017 2.172808 3.441370 3.861964 9 H 2.970090 2.181227 1.111021 2.139405 2.847151 10 H 3.912892 3.374215 2.220085 1.083148 2.140158 11 H 3.374369 3.912692 3.465442 2.140155 1.083150 12 H 2.182356 3.518219 3.868119 3.362916 2.167308 13 H 3.518268 2.182368 1.105173 2.167321 3.362915 14 H 2.170805 1.107347 2.165979 2.885781 3.369512 15 H 1.105019 2.181363 3.331987 3.861821 3.441360 16 H 2.181214 2.970510 2.927392 2.847176 2.139367 6 7 8 9 10 6 C 0.000000 7 H 2.165994 0.000000 8 H 3.332452 2.883057 0.000000 9 H 2.927228 3.922694 2.423926 0.000000 10 H 3.465457 4.272297 4.284949 2.856758 0.000000 11 H 2.220075 3.534760 4.919597 3.856516 2.545446 12 H 1.105175 2.412821 4.238581 4.020017 4.290491 13 H 3.868141 4.122567 2.574601 1.770757 2.415420 14 H 3.313694 2.261369 1.767602 3.070058 3.534152 15 H 2.172786 1.767598 2.294538 3.452716 4.919500 16 H 1.111025 3.069965 3.453783 2.636826 3.856498 11 12 13 14 15 11 H 0.000000 12 H 2.415395 0.000000 13 H 4.290493 4.939851 0.000000 14 H 4.271372 4.121981 2.413078 0.000000 15 H 4.285077 2.574857 4.238188 2.883469 0.000000 16 H 2.856646 1.770754 4.020157 3.922765 2.423604 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416810 4.6071116 2.6283928 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 146.7490662383 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.146053033276E-02 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 -0.000199457 0.000049820 0.000506794 2 6 -0.000200222 -0.000051130 0.000508078 3 6 -0.000048025 -0.000808171 -0.001062314 4 6 0.000290197 -0.000076417 0.000665531 5 6 0.000290393 0.000078227 0.000666759 6 6 -0.000051620 0.000807943 -0.001061833 7 1 -0.000117798 -0.000029071 0.000126386 8 1 0.000074959 0.000024619 0.000090808 9 1 -0.000008737 -0.000290460 -0.000272648 10 1 0.000031589 0.000056970 0.000196844 11 1 0.000031790 -0.000056897 0.000197162 12 1 -0.000019346 -0.000186997 -0.000253065 13 1 -0.000020178 0.000186813 -0.000253131 14 1 -0.000118241 0.000028413 0.000126781 15 1 0.000074902 -0.000024077 0.000090550 16 1 -0.000010205 0.000290414 -0.000272703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062314 RMS 0.000351417 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066025159 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21011 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246959 0.767843 -0.098419 2 6 0 -1.243423 -0.773394 -0.098824 3 6 0 0.094249 -1.399546 0.340274 4 6 0 1.256533 -0.666296 -0.264706 5 6 0 1.253532 0.671863 -0.264745 6 6 0 0.088042 1.399966 0.340281 7 1 0 -1.488501 1.125555 -1.118352 8 1 0 -2.051813 -1.150122 0.554147 9 1 0 0.179354 -1.356263 1.447296 10 1 0 2.057490 -1.264949 -0.682323 11 1 0 2.051800 1.274071 -0.682406 12 1 0 0.100821 2.472946 0.073716 13 1 0 0.111862 -2.472494 0.073865 14 1 0 -1.482731 -1.131688 -1.119081 15 1 0 -2.056705 1.140510 0.555205 16 1 0 0.173553 1.357231 1.447297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541241 0.000000 3 C 2.586285 1.540857 0.000000 4 C 2.889961 2.507741 1.501519 0.000000 5 C 2.507853 2.889824 2.449637 1.338163 0.000000 6 C 1.540864 2.586330 2.799518 2.449656 1.501518 7 H 1.107503 2.169217 3.317955 3.387425 2.907443 8 H 2.179960 1.105346 2.171068 3.442348 3.862061 9 H 2.989219 2.180486 1.111132 2.137129 2.863257 10 H 3.923337 3.387938 2.217687 1.083662 2.138215 11 H 3.388085 3.923159 3.467868 2.138211 1.083664 12 H 2.180256 3.517880 3.881660 3.362296 2.164993 13 H 3.517934 2.180266 1.105668 2.165006 3.362298 14 H 2.169230 1.107505 2.165256 2.906908 3.386712 15 H 1.105348 2.179956 3.335369 3.861910 3.442327 16 H 2.180475 2.989628 2.971803 2.863295 2.137094 6 7 8 9 10 6 C 0.000000 7 H 2.165271 0.000000 8 H 3.335815 2.879805 0.000000 9 H 2.971635 3.940014 2.412118 0.000000 10 H 3.467884 4.298684 4.292833 2.840953 0.000000 11 H 2.217676 3.570132 4.923964 3.867860 2.539027 12 H 1.105670 2.400507 4.241612 4.068873 4.286258 13 H 3.881686 4.114425 2.580858 1.771113 2.411525 14 H 3.317580 2.257250 1.767452 3.065820 3.569549 15 H 2.171048 1.767448 2.290638 3.468380 4.923851 16 H 1.111136 3.065722 3.469408 2.713500 3.867859 11 12 13 14 15 11 H 0.000000 12 H 2.411501 0.000000 13 H 4.286263 4.945452 0.000000 14 H 4.297822 4.113853 2.400751 0.000000 15 H 4.292940 2.581111 4.241246 2.880203 0.000000 16 H 2.840838 1.771110 4.069019 3.940088 2.411814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296568 4.6038765 2.6098632 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 146.6376261477 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.165857561154E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-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 -0.000086550 0.000060269 0.000298057 2 6 -0.000086751 -0.000060889 0.000298650 3 6 -0.000012679 -0.000482536 -0.000597299 4 6 0.000135105 -0.000085203 0.000405493 5 6 0.000134932 0.000086065 0.000406012 6 6 -0.000014761 0.000482458 -0.000597064 7 1 -0.000058592 -0.000022445 0.000102686 8 1 0.000063736 0.000018655 0.000039164 9 1 -0.000012503 -0.000177256 -0.000252946 10 1 -0.000016825 0.000045837 0.000130885 11 1 -0.000016690 -0.000045971 0.000131038 12 1 -0.000009450 -0.000206431 -0.000126866 13 1 -0.000010389 0.000206372 -0.000126917 14 1 -0.000058840 0.000022146 0.000102974 15 1 0.000063650 -0.000018235 0.000039081 16 1 -0.000013393 0.000177164 -0.000252949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597299 RMS 0.000211576 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109177724 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47144 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249473 0.767670 -0.092271 2 6 0 -1.245946 -0.773232 -0.092668 3 6 0 0.093335 -1.408279 0.326697 4 6 0 1.260140 -0.666124 -0.256813 5 6 0 1.257143 0.671710 -0.256845 6 6 0 0.087087 1.408694 0.326707 7 1 0 -1.507453 1.123480 -1.109014 8 1 0 -2.046525 -1.148192 0.571372 9 1 0 0.179958 -1.394968 1.434480 10 1 0 2.071554 -1.261804 -0.659543 11 1 0 2.065885 1.270993 -0.659609 12 1 0 0.098043 2.474687 0.031566 13 1 0 0.109096 -2.474254 0.031714 14 1 0 -1.501716 -1.129711 -1.109738 15 1 0 -2.051400 1.138613 0.572403 16 1 0 0.173974 1.395942 1.434479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540906 0.000000 3 C 2.591027 1.540398 0.000000 4 C 2.894996 2.513739 1.500904 0.000000 5 C 2.513845 2.894869 2.453838 1.337838 0.000000 6 C 1.540405 2.591071 2.816979 2.453858 1.500902 7 H 1.107665 2.167686 3.321685 3.404189 2.928016 8 H 2.178587 1.105655 2.169450 3.442720 3.861633 9 H 3.008529 2.179894 1.111244 2.135060 2.879595 10 H 3.933165 3.400861 2.215282 1.084167 2.136331 11 H 3.401001 3.933002 3.470195 2.136327 1.084169 12 H 2.178313 3.517204 3.894169 3.361299 2.162735 13 H 3.517264 2.178321 1.106149 2.162748 3.361304 14 H 2.167699 1.107667 2.164517 2.927498 3.403505 15 H 1.105657 2.178584 3.338700 3.861473 3.442689 16 H 2.179884 3.008931 3.016179 2.879643 2.135028 6 7 8 9 10 6 C 0.000000 7 H 2.164532 0.000000 8 H 3.339135 2.876593 0.000000 9 H 3.016008 3.957183 2.400642 0.000000 10 H 3.470210 4.324453 4.299609 2.825032 0.000000 11 H 2.215270 3.604507 4.927443 3.879340 2.532804 12 H 1.106151 2.388368 4.244504 4.116929 4.281793 13 H 3.894199 4.105871 2.587736 1.771336 2.408134 14 H 3.321320 2.253198 1.767283 3.061280 3.603940 15 H 2.169432 1.767278 2.286810 3.484417 4.927316 16 H 1.111248 3.061175 3.485425 2.790916 3.879350 11 12 13 14 15 11 H 0.000000 12 H 2.408112 0.000000 13 H 4.281801 4.948953 0.000000 14 H 4.323630 4.105301 2.388603 0.000000 15 H 4.299699 2.587992 4.244160 2.876985 0.000000 16 H 2.824915 1.771333 4.117083 3.957259 2.400350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174296 4.6014120 2.5921902 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 146.5309039822 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = -0.175964081654E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 0.000001354 0.000068564 0.000115814 2 6 0.000001574 -0.000068650 0.000115760 3 6 0.000016886 -0.000211381 -0.000190243 4 6 0.000011381 -0.000092930 0.000175609 5 6 0.000010990 0.000093075 0.000175674 6 6 0.000016051 0.000211510 -0.000190246 7 1 -0.000008320 -0.000016743 0.000080520 8 1 0.000052051 0.000013553 -0.000005033 9 1 -0.000015673 -0.000075307 -0.000233833 10 1 -0.000055174 0.000036288 0.000072205 11 1 -0.000055073 -0.000036587 0.000072259 12 1 -0.000001299 -0.000219743 -0.000015104 13 1 -0.000002302 0.000219696 -0.000015131 14 1 -0.000008417 0.000016717 0.000080632 15 1 0.000052026 -0.000013280 -0.000004996 16 1 -0.000016056 0.000075218 -0.000233886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233886 RMS 0.000105548 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228026655 at pt 71 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73278 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -1.500895 0.680407 -0.255903 2 6 0 -1.497704 -0.686760 -0.256628 3 6 0 0.373551 -1.414373 0.518580 4 6 0 1.233735 -0.708744 -0.278401 5 6 0 1.230347 0.714031 -0.278613 6 6 0 0.366998 1.415874 0.518389 7 1 0 -1.312487 1.243543 -1.162420 8 1 0 -1.997341 -1.254477 0.518757 9 1 0 0.025924 -1.036185 1.475280 10 1 0 1.817662 -1.216275 -1.046211 11 1 0 1.811616 1.224088 -1.046759 12 1 0 0.238864 2.484328 0.408373 13 1 0 0.250271 -2.483412 0.408849 14 1 0 -1.306190 -1.248058 -1.163606 15 1 0 -2.003316 1.244828 0.520111 16 1 0 0.021816 1.036443 1.475505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367171 0.000000 3 C 2.915728 2.152199 0.000000 4 C 3.067319 2.731615 1.368579 0.000000 5 C 2.731543 3.066751 2.428934 1.422779 0.000000 6 C 2.151619 2.915276 2.830254 2.429014 1.368637 7 H 1.083694 2.140288 3.568333 3.328087 2.743629 8 H 2.142506 1.083125 2.376277 3.372408 3.863779 9 H 2.876605 2.333033 1.085885 2.154396 2.755001 10 H 3.903179 3.448983 2.138520 1.089995 2.158756 11 H 3.448735 3.902211 3.388185 2.158741 1.089991 12 H 2.592712 3.676098 3.902583 3.414255 2.142181 13 H 3.676714 2.593499 1.081704 2.142186 3.414205 14 H 2.140282 1.083671 2.383052 2.743295 3.326713 15 H 1.083142 2.142428 3.566630 3.864268 3.372874 16 H 2.333064 2.877265 2.654416 2.755107 2.154397 6 7 8 9 10 6 C 0.000000 7 H 2.382328 0.000000 8 H 3.566633 3.087958 0.000000 9 H 2.654159 3.734429 2.248597 0.000000 10 H 3.388304 3.982718 4.123691 3.098495 0.000000 11 H 2.138550 3.126304 4.806483 3.828604 2.440370 12 H 1.081719 2.532515 4.357919 3.684786 4.278187 13 H 3.902570 4.336046 2.564004 1.811649 2.485870 14 H 3.567239 2.491609 1.818811 2.963635 3.126218 15 H 2.376478 1.818834 2.499312 3.198935 4.807313 16 H 1.085905 2.963428 3.200106 2.072632 3.828688 11 12 13 14 15 11 H 0.000000 12 H 2.485793 0.000000 13 H 4.278101 4.967753 0.000000 14 H 3.980687 4.334630 2.534025 0.000000 15 H 4.124224 2.564414 4.357844 3.087938 0.000000 16 H 3.098454 1.811699 3.685014 3.734628 2.248858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834335 3.8274108 2.4373257 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 143.9255930544 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000877 0.000001 -0.002919 Rot= 0.999999 -0.000004 0.001451 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.111876832126 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 -0.010450307 -0.002471110 -0.004173822 2 6 -0.010443625 0.002414483 -0.004160357 3 6 0.010091042 -0.003778328 0.003817346 4 6 -0.000159082 -0.002584729 0.000624484 5 6 -0.000183136 0.002607363 0.000641969 6 6 0.010120206 0.003813202 0.003808260 7 1 0.000355000 0.000021606 0.000290171 8 1 0.000442891 -0.000016272 0.000053294 9 1 -0.000479442 0.000059845 -0.000604509 10 1 -0.000230950 0.000161260 -0.000290406 11 1 -0.000228683 -0.000161666 -0.000288339 12 1 0.000420718 0.000210481 0.000279999 13 1 0.000424187 -0.000210373 0.000275924 14 1 0.000357183 -0.000025165 0.000288571 15 1 0.000454824 0.000023735 0.000054931 16 1 -0.000490826 -0.000064335 -0.000617516 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450307 RMS 0.003367755 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 = 0.000022813 at pt 26 Maximum DWI gradient std dev = 0.032705012 at pt 22 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518209 0.675310 -0.262801 2 6 0 -1.515017 -0.681763 -0.263496 3 6 0 0.390706 -1.420403 0.524315 4 6 0 1.233158 -0.713389 -0.277028 5 6 0 1.229758 0.718696 -0.277228 6 6 0 0.384179 1.421985 0.524125 7 1 0 -1.305861 1.245605 -1.159269 8 1 0 -1.990896 -1.256496 0.521310 9 1 0 0.015949 -1.034298 1.467155 10 1 0 1.813870 -1.213699 -1.052213 11 1 0 1.807889 1.221517 -1.052716 12 1 0 0.248218 2.489096 0.414080 13 1 0 0.259643 -2.488138 0.414487 14 1 0 -1.299555 -1.250148 -1.160421 15 1 0 -1.996749 1.246936 0.522674 16 1 0 0.011671 1.034430 1.467276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357077 0.000000 3 C 2.942026 2.190437 0.000000 4 C 3.081997 2.748390 1.360788 0.000000 5 C 2.748348 3.081440 2.433562 1.432089 0.000000 6 C 2.189944 2.941606 2.842395 2.433605 1.360804 7 H 1.083505 2.135628 3.580558 3.326052 2.735872 8 H 2.137788 1.082912 2.387237 3.365536 3.861562 9 H 2.875613 2.337368 1.085572 2.150989 2.754849 10 H 3.910790 3.462155 2.133908 1.090160 2.162392 11 H 3.461971 3.909866 3.387503 2.162376 1.090159 12 H 2.620735 3.690861 3.913647 3.421059 2.139075 13 H 3.691460 2.621463 1.081341 2.139079 3.421020 14 H 2.135631 1.083494 2.392552 2.735530 3.324726 15 H 1.082925 2.137758 3.579754 3.861954 3.365892 16 H 2.337235 2.876051 2.656886 2.754904 2.150981 6 7 8 9 10 6 C 0.000000 7 H 2.391894 0.000000 8 H 3.579839 3.090976 0.000000 9 H 2.656732 3.720651 2.229668 0.000000 10 H 3.387579 3.973960 4.117530 3.100309 0.000000 11 H 2.133909 3.115666 4.800925 3.827467 2.435223 12 H 1.081351 2.537096 4.365156 3.684728 4.279249 13 H 3.913642 4.343771 2.567738 1.811393 2.488177 14 H 3.579518 2.495762 1.818300 2.946404 3.115518 15 H 2.387354 1.818312 2.503439 3.185440 4.801646 16 H 1.085585 2.946052 3.186451 2.068733 3.827509 11 12 13 14 15 11 H 0.000000 12 H 2.488136 0.000000 13 H 4.279170 4.977247 0.000000 14 H 3.972019 4.342418 2.538514 0.000000 15 H 4.117981 2.568001 4.365064 3.091006 0.000000 16 H 3.100284 1.811416 3.684880 3.720672 2.229615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606969 3.7812338 2.4149399 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 143.7311899317 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000353 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.109542556698 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-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 -0.016025409 -0.003416886 -0.006373127 2 6 -0.016024650 0.003336111 -0.006362330 3 6 0.015327319 -0.005852972 0.005793217 4 6 -0.000034622 -0.003467644 0.000849638 5 6 -0.000039075 0.003472631 0.000851187 6 6 0.015322057 0.005928226 0.005800569 7 1 0.000379304 0.000085189 0.000284443 8 1 0.000432865 -0.000087517 0.000080742 9 1 -0.000629357 0.000048193 -0.000716779 10 1 -0.000278405 0.000218412 -0.000431185 11 1 -0.000275496 -0.000219241 -0.000430115 12 1 0.000832673 0.000404880 0.000506217 13 1 0.000833762 -0.000400927 0.000504557 14 1 0.000377526 -0.000084843 0.000285175 15 1 0.000433321 0.000089087 0.000078560 16 1 -0.000631811 -0.000052700 -0.000720772 ------------------------------------------------------------------- Cartesian Forces: Max 0.016025409 RMS 0.005113060 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 = 0.000017218 at pt 45 Maximum DWI gradient std dev = 0.020711077 at pt 25 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535930 0.671440 -0.269829 2 6 0 -1.532739 -0.677982 -0.270513 3 6 0 0.407671 -1.426847 0.530553 4 6 0 1.233142 -0.717167 -0.276065 5 6 0 1.229736 0.722479 -0.276263 6 6 0 0.401137 1.428512 0.530367 7 1 0 -1.301850 1.247394 -1.157021 8 1 0 -1.987070 -1.258294 0.522671 9 1 0 0.008147 -1.033697 1.459919 10 1 0 1.810837 -1.211132 -1.057819 11 1 0 1.804888 1.218938 -1.058310 12 1 0 0.260491 2.494753 0.421168 13 1 0 0.271934 -2.493738 0.421561 14 1 0 -1.295565 -1.251932 -1.158169 15 1 0 -1.992938 1.248750 0.524017 16 1 0 0.003841 1.033770 1.460022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349426 0.000000 3 C 2.970018 2.228833 0.000000 4 C 3.097745 2.766165 1.354873 0.000000 5 C 2.766144 3.097191 2.438513 1.439649 0.000000 6 C 2.228385 2.969613 2.855367 2.438545 1.354885 7 H 1.083340 2.132200 3.594709 3.325923 2.731336 8 H 2.134352 1.082737 2.400678 3.361631 3.861294 9 H 2.878140 2.344197 1.085315 2.148126 2.755133 10 H 3.919930 3.476148 2.130336 1.090354 2.165030 11 H 3.475992 3.919016 3.387754 2.165018 1.090353 12 H 2.651241 3.709494 3.925886 3.427625 2.137008 13 H 3.710086 2.651939 1.080999 2.137009 3.427592 14 H 2.132201 1.083330 2.404868 2.731014 3.324635 15 H 1.082744 2.134328 3.594689 3.861678 3.361999 16 H 2.344048 2.878528 2.661133 2.755169 2.148117 6 7 8 9 10 6 C 0.000000 7 H 2.404214 0.000000 8 H 3.594790 3.093439 0.000000 9 H 2.661011 3.710504 2.215799 0.000000 10 H 3.387818 3.967746 4.113911 3.101641 0.000000 11 H 2.130337 3.108435 4.797408 3.826763 2.430077 12 H 1.081007 2.547056 4.375751 3.686820 4.280719 13 H 3.925885 4.354857 2.576750 1.810936 2.490354 14 H 3.593707 2.499334 1.817538 2.932861 3.108290 15 H 2.400823 1.817551 2.507052 3.176448 4.798117 16 H 1.085322 2.932470 3.177406 2.067471 3.826792 11 12 13 14 15 11 H 0.000000 12 H 2.490326 0.000000 13 H 4.280645 4.988504 0.000000 14 H 3.965851 4.353535 2.548467 0.000000 15 H 4.114381 2.577023 4.375656 3.093460 0.000000 16 H 3.101621 1.810956 3.686948 3.710501 2.215728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353119 3.7315892 2.3907520 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 143.4974183713 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.106579032970 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 -0.018583727 -0.002890381 -0.007362433 2 6 -0.018580394 0.002798509 -0.007352881 3 6 0.017292637 -0.006961184 0.006928743 4 6 0.000420852 -0.003228552 0.000641954 5 6 0.000416130 0.003234894 0.000644766 6 6 0.017283807 0.007045207 0.006933753 7 1 0.000179277 0.000094244 0.000199495 8 1 0.000204788 -0.000098584 -0.000001940 9 1 -0.000501863 -0.000058702 -0.000662100 10 1 -0.000231363 0.000233968 -0.000448947 11 1 -0.000228836 -0.000234879 -0.000448076 12 1 0.001225187 0.000541919 0.000698077 13 1 0.001227065 -0.000536139 0.000697075 14 1 0.000177405 -0.000094675 0.000199371 15 1 0.000203216 0.000099571 -0.000003310 16 1 -0.000504181 0.000054785 -0.000663547 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583727 RMS 0.005837889 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 = 0.000010742 at pt 45 Maximum DWI gradient std dev = 0.011147390 at pt 47 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78347 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553924 0.668661 -0.276939 2 6 0 -1.550731 -0.675291 -0.277614 3 6 0 0.424374 -1.433549 0.537153 4 6 0 1.233609 -0.720158 -0.275452 5 6 0 1.230198 0.725476 -0.275647 6 6 0 0.417830 1.435295 0.536972 7 1 0 -1.300882 1.248890 -1.155873 8 1 0 -1.986402 -1.259823 0.522638 9 1 0 0.003040 -1.034604 1.454015 10 1 0 1.808713 -1.208646 -1.062834 11 1 0 1.802790 1.216444 -1.063317 12 1 0 0.275979 2.501241 0.429658 13 1 0 0.287446 -2.500152 0.430043 14 1 0 -1.294616 -1.253434 -1.157024 15 1 0 -1.992293 1.250281 0.523968 16 1 0 -0.001290 1.034638 1.454109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343955 0.000000 3 C 2.999282 2.267122 0.000000 4 C 3.114347 2.784702 1.350598 0.000000 5 C 2.784703 3.113795 2.443642 1.445638 0.000000 6 C 2.266714 2.998893 2.868852 2.443666 1.350605 7 H 1.083154 2.129844 3.610862 3.328053 2.730408 8 H 2.131996 1.082539 2.417071 3.361050 3.863313 9 H 2.884692 2.354113 1.085041 2.145747 2.755999 10 H 3.930552 3.490974 2.127659 1.090567 2.166834 11 H 3.490843 3.929643 3.388805 2.166824 1.090566 12 H 2.684432 3.731951 3.939054 3.433896 2.135727 13 H 3.732538 2.685105 1.080678 2.135726 3.433869 14 H 2.129844 1.083146 2.420248 2.730105 3.326799 15 H 1.082544 2.131980 3.611564 3.863696 3.361437 16 H 2.353962 2.885046 2.667197 2.756023 2.145740 6 7 8 9 10 6 C 0.000000 7 H 2.419596 0.000000 8 H 3.611675 3.095315 0.000000 9 H 2.667100 3.704871 2.208181 0.000000 10 H 3.388858 3.964558 4.113300 3.102462 0.000000 11 H 2.127659 3.105221 4.796366 3.826653 2.425098 12 H 1.080684 2.562964 4.390058 3.691341 4.282530 13 H 3.939058 4.369580 2.591789 1.810314 2.492172 14 H 3.609896 2.502331 1.816555 2.923922 3.105080 15 H 2.417249 1.816568 2.510111 3.172860 4.797073 16 H 1.085047 2.923500 3.173776 2.069246 3.826674 11 12 13 14 15 11 H 0.000000 12 H 2.492153 0.000000 13 H 4.282462 5.001406 0.000000 14 H 3.962701 4.368284 2.564372 0.000000 15 H 4.113791 2.592076 4.389964 3.095331 0.000000 16 H 3.102449 1.810332 3.691452 3.704858 2.208112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079530 3.6790830 2.3650990 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 143.2270988146 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.103396550591 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.04D-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 -0.019261346 -0.002135155 -0.007599566 2 6 -0.019255700 0.002041257 -0.007592181 3 6 0.017524408 -0.007244655 0.007297706 4 6 0.000807785 -0.002650740 0.000419962 5 6 0.000805117 0.002657536 0.000422833 6 6 0.017512404 0.007329471 0.007302630 7 1 -0.000077153 0.000086626 0.000088151 8 1 -0.000077316 -0.000093728 -0.000105097 9 1 -0.000291761 -0.000182543 -0.000527278 10 1 -0.000156699 0.000227377 -0.000408641 11 1 -0.000154433 -0.000228051 -0.000407920 12 1 0.001537292 0.000619311 0.000828431 13 1 0.001539496 -0.000612073 0.000827808 14 1 -0.000078836 -0.000087956 0.000087781 15 1 -0.000079491 0.000093233 -0.000106418 16 1 -0.000293766 0.000180091 -0.000528200 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261346 RMS 0.005979940 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 = 0.000006164 at pt 34 Maximum DWI gradient std dev = 0.007654748 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04466 # 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 -1.572035 0.666671 -0.284062 2 6 0 -1.568837 -0.673389 -0.284732 3 6 0 0.440802 -1.440288 0.543917 4 6 0 1.234426 -0.722514 -0.275058 5 6 0 1.231013 0.727838 -0.275250 6 6 0 0.434247 1.442114 0.543740 7 1 0 -1.302787 1.250130 -1.155785 8 1 0 -1.988726 -1.261124 0.521319 9 1 0 0.000441 -1.036935 1.449507 10 1 0 1.807417 -1.206257 -1.067220 11 1 0 1.801518 1.214048 -1.067695 12 1 0 0.294469 2.508332 0.439306 13 1 0 0.305961 -2.507157 0.439685 14 1 0 -1.296537 -1.254691 -1.156939 15 1 0 -1.994644 1.251569 0.522635 16 1 0 -0.003910 1.036945 1.449595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340064 0.000000 3 C 3.029247 2.305091 0.000000 4 C 3.131476 2.803710 1.347500 0.000000 5 C 2.803729 3.130925 2.448722 1.450357 0.000000 6 C 2.304720 3.028871 2.882409 2.448740 1.347505 7 H 1.082969 2.128249 3.628697 3.332335 2.732814 8 H 2.130414 1.082338 2.436230 3.363484 3.867456 9 H 2.894860 2.366935 1.084760 2.143759 2.757448 10 H 3.942320 3.506469 2.125598 1.090801 2.167990 11 H 3.506360 3.941414 3.390331 2.167981 1.090800 12 H 2.720076 3.757591 3.952715 3.439796 2.134915 13 H 3.758172 2.720726 1.080396 2.134913 3.439774 14 H 2.128249 1.082962 2.438381 2.732526 3.331112 15 H 1.082342 2.130402 3.630144 3.867843 3.363893 16 H 2.366788 2.895190 2.674828 2.757462 2.143751 6 7 8 9 10 6 C 0.000000 7 H 2.437730 0.000000 8 H 3.630261 3.096706 0.000000 9 H 2.674749 3.703595 2.206486 0.000000 10 H 3.390376 3.964221 4.115479 3.102861 0.000000 11 H 2.125598 3.105763 4.797644 3.827154 2.420312 12 H 1.080401 2.584301 4.407778 3.698091 4.284483 13 H 3.952723 4.387573 2.612441 1.809595 2.493486 14 H 3.627764 2.504829 1.815411 2.919440 3.105628 15 H 2.436445 1.815423 2.512701 3.174383 4.798355 16 H 1.084765 2.918995 3.175266 2.073885 3.827168 11 12 13 14 15 11 H 0.000000 12 H 2.493475 0.000000 13 H 4.284420 5.015502 0.000000 14 H 3.962396 4.386301 2.585706 0.000000 15 H 4.115993 2.612745 4.407684 3.096718 0.000000 16 H 3.102851 1.809611 3.698188 3.703579 2.206432 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797970 3.6247933 2.3385712 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 142.9301354936 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000421 0.000001 -0.000025 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.100216492468 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.24D-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 -0.018871797 -0.001492912 -0.007408394 2 6 -0.018865172 0.001401737 -0.007402716 3 6 0.016872905 -0.007001838 0.007167623 4 6 0.001063136 -0.002054057 0.000273493 5 6 0.001062335 0.002061097 0.000276435 6 6 0.016859594 0.007083142 0.007172093 7 1 -0.000308862 0.000073215 -0.000014419 8 1 -0.000330435 -0.000082742 -0.000196439 9 1 -0.000086156 -0.000289875 -0.000377172 10 1 -0.000083924 0.000211308 -0.000346337 11 1 -0.000081896 -0.000211689 -0.000345701 12 1 0.001749530 0.000643118 0.000896066 13 1 0.001751792 -0.000634870 0.000895686 14 1 -0.000310225 -0.000075381 -0.000014885 15 1 -0.000332722 0.000081025 -0.000197580 16 1 -0.000088102 0.000288723 -0.000377753 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871797 RMS 0.005805209 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= -0.0001486417 Current lowest Hessian eigenvalue = 0.0000209346 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490117 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30589 # 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 -1.590169 0.665230 -0.291154 2 6 0 -1.586966 -0.672035 -0.291819 3 6 0 0.456968 -1.446911 0.550707 4 6 0 1.235500 -0.724370 -0.274783 5 6 0 1.232086 0.729701 -0.274972 6 6 0 0.450400 1.448814 0.550534 7 1 0 -1.307224 1.251156 -1.156645 8 1 0 -1.993721 -1.262239 0.518887 9 1 0 0.000029 -1.040524 1.446325 10 1 0 1.806838 -1.203957 -1.071001 11 1 0 1.800961 1.211746 -1.071469 12 1 0 0.315598 2.515793 0.449824 13 1 0 0.327116 -2.514519 0.450199 14 1 0 -1.300987 -1.255744 -1.157804 15 1 0 -1.999666 1.252657 0.520190 16 1 0 -0.004344 1.040524 1.446409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337269 0.000000 3 C 3.059516 2.342637 0.000000 4 C 3.148914 2.823002 1.345217 0.000000 5 C 2.823038 3.148365 2.453608 1.454075 0.000000 6 C 2.342299 3.059153 2.895733 2.453622 1.345220 7 H 1.082794 2.127168 3.647875 3.338537 2.738131 8 H 2.129356 1.082143 2.457843 3.368543 3.873483 9 H 2.908120 2.382327 1.084471 2.142091 2.759443 10 H 3.954956 3.522495 2.123938 1.091052 2.168649 11 H 3.522405 3.954053 3.392084 2.168641 1.091052 12 H 2.757822 3.785767 3.966508 3.445277 2.134339 13 H 3.786342 2.758450 1.080162 2.134336 3.445259 14 H 2.127169 1.082788 2.458854 2.737856 3.337341 15 H 1.082145 2.129347 3.650158 3.873876 3.368974 16 H 2.382187 2.908434 2.683734 2.759450 2.142084 6 7 8 9 10 6 C 0.000000 7 H 2.458204 0.000000 8 H 3.650279 3.097715 0.000000 9 H 2.683669 3.706233 2.210054 0.000000 10 H 3.392123 3.966396 4.120120 3.102934 0.000000 11 H 2.123937 3.109601 4.800984 3.828232 2.415711 12 H 1.080165 2.610287 4.428459 3.706749 4.286402 13 H 3.966519 4.408324 2.638031 1.808843 2.494233 14 H 3.646973 2.506908 1.814171 2.918981 3.109469 15 H 2.458093 1.814182 2.514903 3.180438 4.801699 16 H 1.084475 2.918519 3.181295 2.081052 3.828241 11 12 13 14 15 11 H 0.000000 12 H 2.494228 0.000000 13 H 4.286344 5.030325 0.000000 14 H 3.964599 4.407074 2.611687 0.000000 15 H 4.120657 2.638354 4.428366 3.097724 0.000000 16 H 3.102926 1.808857 3.706835 3.706219 2.210021 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517102 3.5695437 2.3116059 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 142.6150909406 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.971563132624E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-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 -0.017910938 -0.001028051 -0.006987328 2 6 -0.017904431 0.000942113 -0.006983008 3 6 0.015796274 -0.006467166 0.006751224 4 6 0.001208569 -0.001546506 0.000202935 5 6 0.001209132 0.001553543 0.000205901 6 6 0.015782809 0.006542923 0.006755085 7 1 -0.000483691 0.000059224 -0.000094847 8 1 -0.000523720 -0.000070620 -0.000262585 9 1 0.000079182 -0.000367088 -0.000242106 10 1 -0.000024545 0.000192108 -0.000281939 11 1 -0.000022733 -0.000192227 -0.000281358 12 1 0.001862679 0.000625445 0.000909784 13 1 0.001864812 -0.000616649 0.000909563 14 1 -0.000484744 -0.000062003 -0.000095325 15 1 -0.000525896 0.000067997 -0.000263531 16 1 0.000077244 0.000366956 -0.000242465 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910938 RMS 0.005466516 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117484 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56714 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608284 0.664163 -0.298190 2 6 0 -1.605075 -0.671055 -0.298851 3 6 0 0.472897 -1.453322 0.557440 4 6 0 1.236775 -0.725835 -0.274556 5 6 0 1.233363 0.731173 -0.274742 6 6 0 0.466314 1.455302 0.557270 7 1 0 -1.313788 1.252004 -1.158315 8 1 0 -2.001013 -1.263199 0.515541 9 1 0 0.001440 -1.045165 1.444327 10 1 0 1.806855 -1.201737 -1.074241 11 1 0 1.800999 1.209526 -1.074703 12 1 0 0.338923 2.523406 0.460928 13 1 0 0.350467 -2.522022 0.461301 14 1 0 -1.307562 -1.256627 -1.159479 15 1 0 -2.006984 1.253581 0.516833 16 1 0 -0.002956 1.045167 1.444408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335223 0.000000 3 C 3.089848 2.379736 0.000000 4 C 3.166547 2.842482 1.343490 0.000000 5 C 2.842534 3.166000 2.458222 1.457013 0.000000 6 C 2.379427 3.089497 2.908632 2.458232 1.343492 7 H 1.082636 2.126425 3.668085 3.346379 2.745895 8 H 2.128643 1.081959 2.481558 3.375838 3.881141 9 H 2.923932 2.399900 1.084174 2.140697 2.761921 10 H 3.968251 3.538944 2.122528 1.091316 2.168925 11 H 3.538871 3.967352 3.393893 2.168919 1.091316 12 H 2.797259 3.815885 3.980155 3.450311 2.133853 13 H 3.816452 2.797866 1.079977 2.133850 3.450296 14 H 2.126426 1.082631 2.481236 2.745630 3.345207 15 H 1.081960 2.128637 3.671346 3.881541 3.376292 16 H 2.399769 2.924236 2.693621 2.761923 2.140690 6 7 8 9 10 6 C 0.000000 7 H 2.480590 0.000000 8 H 3.671470 3.098439 0.000000 9 H 2.693569 3.712217 2.218107 0.000000 10 H 3.393927 3.970684 4.126869 3.102777 0.000000 11 H 2.122528 3.116199 4.806094 3.829824 2.411271 12 H 1.079980 2.640050 4.451591 3.716943 4.288153 13 H 3.980168 4.431272 2.667776 1.808111 2.494416 14 H 3.667209 2.508639 1.812901 2.921987 3.116067 15 H 2.481840 1.812910 2.516788 3.190336 4.806815 16 H 1.084177 2.921511 3.191172 2.090336 3.829829 11 12 13 14 15 11 H 0.000000 12 H 2.494415 0.000000 13 H 4.288101 5.045441 0.000000 14 H 3.968911 4.430043 2.641441 0.000000 15 H 4.127428 2.668119 4.451498 3.098444 0.000000 16 H 3.102771 1.808123 3.717020 3.712207 2.218098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242704 3.5139078 2.2844982 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 142.2886173746 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.942780449265E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 -0.016669836 -0.000709332 -0.006454175 2 6 -0.016664053 0.000629812 -0.006450941 3 6 0.014535421 -0.005799621 0.006195028 4 6 0.001283795 -0.001145455 0.000183538 5 6 0.001285217 0.001152347 0.000186455 6 6 0.014522505 0.005868992 0.006198239 7 1 -0.000597731 0.000046533 -0.000150901 8 1 -0.000654233 -0.000059044 -0.000302455 9 1 0.000197971 -0.000412602 -0.000133045 10 1 0.000019057 0.000172610 -0.000224673 11 1 0.000020670 -0.000172527 -0.000224133 12 1 0.001889000 0.000579234 0.000882501 13 1 0.001890893 -0.000570290 0.000882385 14 1 -0.000598531 -0.000049683 -0.000151353 15 1 -0.000656193 0.000055825 -0.000303215 16 1 0.000196047 0.000413200 -0.000133256 ------------------------------------------------------------------- Cartesian Forces: Max 0.016669836 RMS 0.005050998 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251659 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82842 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626374 0.663355 -0.305158 2 6 0 -1.623159 -0.670333 -0.305815 3 6 0 0.488618 -1.459468 0.564072 4 6 0 1.238230 -0.726995 -0.274331 5 6 0 1.234819 0.732340 -0.274514 6 6 0 0.482021 1.461522 0.563906 7 1 0 -1.322088 1.252705 -1.160653 8 1 0 -2.010249 -1.264031 0.511467 9 1 0 0.004349 -1.050646 1.443350 10 1 0 1.807357 -1.199584 -1.077025 11 1 0 1.801521 1.207375 -1.077480 12 1 0 0.363983 2.530983 0.472365 13 1 0 0.375551 -2.529481 0.472738 14 1 0 -1.315872 -1.257370 -1.161823 15 1 0 -2.016244 1.254367 0.512749 16 1 0 -0.000073 1.050658 1.443430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333691 0.000000 3 C 3.120116 2.416411 0.000000 4 C 3.184333 2.862123 1.342145 0.000000 5 C 2.862188 3.183789 2.462532 1.459339 0.000000 6 C 2.416128 3.119777 2.920998 2.462539 1.342147 7 H 1.082495 2.125903 3.689067 3.355593 2.755684 8 H 2.128157 1.081788 2.507049 3.385040 3.890209 9 H 2.941825 2.419297 1.083873 2.139542 2.764806 10 H 3.982063 3.555743 2.121276 1.091588 2.168907 11 H 3.555686 3.981167 3.395653 2.168901 1.091587 12 H 2.837974 3.847431 3.993450 3.454893 2.133377 13 H 3.847990 2.838559 1.079840 2.133374 3.454882 14 H 2.125904 1.082491 2.505143 2.755427 3.354443 15 H 1.081789 2.128152 3.693490 3.890616 3.385514 16 H 2.419177 2.942121 2.704222 2.764804 2.139536 6 7 8 9 10 6 C 0.000000 7 H 2.504500 0.000000 8 H 3.693616 3.098953 0.000000 9 H 2.704179 3.720980 2.229920 0.000000 10 H 3.395682 3.976700 4.135405 3.102468 0.000000 11 H 2.121277 3.125045 4.812711 3.831849 2.406967 12 H 1.079842 2.672748 4.476677 3.728299 4.289647 13 H 3.993464 4.455881 2.700908 1.807438 2.494085 14 H 3.688216 2.510083 1.811657 2.927907 3.124914 15 H 2.507362 1.811665 2.518406 3.203420 4.813438 16 H 1.083876 2.927421 3.204239 2.101308 3.831851 11 12 13 14 15 11 H 0.000000 12 H 2.494087 0.000000 13 H 4.289599 5.060478 0.000000 14 H 3.974950 4.454672 2.674129 0.000000 15 H 4.135985 2.701270 4.476583 3.098957 0.000000 16 H 3.102464 1.807448 3.728368 3.720976 2.229935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978293 3.4582470 2.2574278 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 141.9554609138 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.916128804444E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-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 -0.015315430 -0.000493481 -0.005877286 2 6 -0.015310605 0.000420791 -0.005874928 3 6 0.013218467 -0.005094507 0.005587684 4 6 0.001320334 -0.000839676 0.000192747 5 6 0.001322208 0.000846383 0.000195541 6 6 0.013206522 0.005157316 0.005590270 7 1 -0.000659552 0.000035680 -0.000185360 8 1 -0.000730877 -0.000048440 -0.000320347 9 1 0.000276557 -0.000430250 -0.000050494 10 1 0.000048381 0.000153876 -0.000177547 11 1 0.000049806 -0.000153651 -0.000177043 12 1 0.001845331 0.000515855 0.000827072 13 1 0.001846929 -0.000507124 0.000827020 14 1 -0.000660164 -0.000038992 -0.000185774 15 1 -0.000732581 0.000044883 -0.000320944 16 1 0.000274673 0.000431335 -0.000050610 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315430 RMS 0.004607925 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726756 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08970 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644453 0.662726 -0.312055 2 6 0 -1.641234 -0.669790 -0.312710 3 6 0 0.504161 -1.465319 0.570584 4 6 0 1.239864 -0.727914 -0.274077 5 6 0 1.236455 0.733268 -0.274256 6 6 0 0.497551 1.467447 0.570420 7 1 0 -1.331793 1.253283 -1.163534 8 1 0 -2.021136 -1.264750 0.506819 9 1 0 0.008503 -1.056764 1.443244 10 1 0 1.808243 -1.197489 -1.079441 11 1 0 1.802427 1.205284 -1.079888 12 1 0 0.390323 2.538370 0.483923 13 1 0 0.401914 -2.536744 0.484295 14 1 0 -1.325585 -1.257996 -1.164709 15 1 0 -2.027155 1.255032 0.508093 16 1 0 0.004054 1.056793 1.443323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332520 0.000000 3 C 3.150265 2.452711 0.000000 4 C 3.202281 2.881942 1.341072 0.000000 5 C 2.882019 3.201740 2.466534 1.461186 0.000000 6 C 2.452451 3.149936 2.932773 2.466539 1.341073 7 H 1.082373 2.125527 3.710618 3.365961 2.767151 8 H 2.127818 1.081634 2.534052 3.395896 3.900520 9 H 2.961416 2.440236 1.083573 2.138594 2.768012 10 H 3.996297 3.572847 2.120129 1.091864 2.168660 11 H 3.572803 3.995405 3.397304 2.168655 1.091864 12 H 2.879571 3.879966 4.006244 3.459031 2.132878 13 H 3.880515 2.880136 1.079746 2.132874 3.459022 14 H 2.125528 1.082369 2.530255 2.766900 3.364830 15 H 1.081633 2.127814 3.716420 3.900933 3.396389 16 H 2.440126 2.961707 2.715295 2.768007 2.138588 6 7 8 9 10 6 C 0.000000 7 H 2.529617 0.000000 8 H 3.716548 3.099317 0.000000 9 H 2.715259 3.732024 2.244902 0.000000 10 H 3.397328 3.984116 4.145467 3.102065 0.000000 11 H 2.120129 3.135703 4.820617 3.834217 2.402780 12 H 1.079748 2.707627 4.503263 3.740464 4.290833 13 H 4.006259 4.481672 2.736722 1.806847 2.493318 14 H 3.709789 2.511287 1.810482 2.936274 3.135571 15 H 2.534392 1.810489 2.519789 3.219132 4.821349 16 H 1.083575 2.935779 3.219937 2.113561 3.834217 11 12 13 14 15 11 H 0.000000 12 H 2.493323 0.000000 13 H 4.290790 5.075127 0.000000 14 H 3.982386 4.480482 2.708996 0.000000 15 H 4.146066 2.737104 4.503166 3.099319 0.000000 16 H 3.102062 1.806855 3.740526 3.732026 2.244942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725905 3.4027692 2.2304943 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 141.6188492727 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.891740215537E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-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 -0.013942057 -0.000346455 -0.005295697 2 6 -0.013938199 0.000280581 -0.005294045 3 6 0.011913817 -0.004403881 0.004978612 4 6 0.001338257 -0.000611373 0.000215247 5 6 0.001340292 0.000617899 0.000217850 6 6 0.011903063 0.004460270 0.004980655 7 1 -0.000681239 0.000026715 -0.000202639 8 1 -0.000765735 -0.000038927 -0.000321856 9 1 0.000324742 -0.000425571 0.000009549 10 1 0.000066186 0.000136183 -0.000140484 11 1 0.000067440 -0.000135872 -0.000140022 12 1 0.001749052 0.000444391 0.000754343 13 1 0.001750335 -0.000436122 0.000754324 14 1 -0.000681717 -0.000030034 -0.000203010 15 1 -0.000767173 0.000035228 -0.000322310 16 1 0.000322937 0.000426968 0.000009482 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942057 RMS 0.004164757 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442244 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35100 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662550 0.662227 -0.318882 2 6 0 -1.659326 -0.669376 -0.319536 3 6 0 0.519553 -1.470858 0.576968 4 6 0 1.241695 -0.728644 -0.273772 5 6 0 1.238289 0.734006 -0.273948 6 6 0 0.512929 1.473059 0.576807 7 1 0 -1.342634 1.253758 -1.166849 8 1 0 -2.033449 -1.265366 0.501719 9 1 0 0.013731 -1.063329 1.443891 10 1 0 1.809434 -1.195448 -1.081571 11 1 0 1.803637 1.203249 -1.082011 12 1 0 0.417512 2.545441 0.495426 13 1 0 0.429124 -2.543687 0.495798 14 1 0 -1.336432 -1.258523 -1.168029 15 1 0 -2.039489 1.255589 0.502986 16 1 0 0.009255 1.063381 1.443969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331607 0.000000 3 C 3.180279 2.488696 0.000000 4 C 3.220433 2.901987 1.340198 0.000000 5 C 2.902074 3.219896 2.470236 1.462654 0.000000 6 C 2.488457 3.179961 2.943925 2.470239 1.340198 7 H 1.082267 2.125248 3.732582 3.377315 2.780031 8 H 2.127573 1.081495 2.562364 3.408229 3.911958 9 H 2.982420 2.462517 1.083278 2.137820 2.771449 10 H 4.010900 3.590229 2.119056 1.092142 2.168238 11 H 3.590197 4.010013 3.398813 2.168234 1.092141 12 H 2.921687 3.913115 4.018423 3.462741 2.132348 13 H 3.913654 2.922231 1.079689 2.132344 3.462735 14 H 2.125249 1.082264 2.556322 2.779785 3.376202 15 H 1.081494 2.127570 3.740011 3.912378 3.408739 16 H 2.462418 2.982710 2.726621 2.771443 2.137815 6 7 8 9 10 6 C 0.000000 7 H 2.555688 0.000000 8 H 3.740141 3.099569 0.000000 9 H 2.726591 3.744940 2.262621 0.000000 10 H 3.398834 3.992670 4.156856 3.101607 0.000000 11 H 2.119057 3.147819 4.829647 3.836837 2.398703 12 H 1.079690 2.744032 4.530950 3.753112 4.291691 13 H 4.018437 4.508227 2.774601 1.806348 2.492208 14 H 3.731773 2.512289 1.809403 2.946721 3.147686 15 H 2.562729 1.809409 2.520962 3.237035 4.830384 16 H 1.083279 2.946220 3.237829 2.126715 3.836835 11 12 13 14 15 11 H 0.000000 12 H 2.492213 0.000000 13 H 4.291654 5.089142 0.000000 14 H 3.990959 4.507055 2.745388 0.000000 15 H 4.157472 2.775002 4.530850 3.099571 0.000000 16 H 3.101604 1.806354 3.753167 3.744949 2.262685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486706 3.3475791 2.2037464 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 141.2809095106 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.869636462424E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-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 -0.012602273 -0.000245064 -0.004731284 2 6 -0.012599285 0.000185758 -0.004730201 3 6 0.010657643 -0.003753377 0.004393822 4 6 0.001348827 -0.000443320 0.000241621 5 6 0.001350829 0.000449723 0.000243992 6 6 0.010648220 0.003803628 0.004395379 7 1 -0.000674248 0.000019508 -0.000207068 8 1 -0.000770038 -0.000030585 -0.000312115 9 1 0.000351573 -0.000404167 0.000052119 10 1 0.000075301 0.000119515 -0.000112122 11 1 0.000076393 -0.000119160 -0.000111700 12 1 0.001616029 0.000371580 0.000672656 13 1 0.001617006 -0.000363938 0.000672656 14 1 -0.000674631 -0.000022726 -0.000207398 15 1 -0.000771221 0.000026886 -0.000312451 16 1 0.000349874 0.000405739 0.000052093 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602273 RMS 0.003736509 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326897 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61230 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680699 0.661822 -0.325644 2 6 0 -1.677472 -0.669056 -0.326296 3 6 0 0.534814 -1.476072 0.583225 4 6 0 1.243754 -0.729224 -0.273402 5 6 0 1.240351 0.734596 -0.273575 6 6 0 0.528176 1.478345 0.583066 7 1 0 -1.354405 1.254147 -1.170505 8 1 0 -2.047021 -1.265887 0.496256 9 1 0 0.019934 -1.070164 1.445204 10 1 0 1.810863 -1.193463 -1.083491 11 1 0 1.805083 1.201270 -1.083924 12 1 0 0.445145 2.552100 0.506728 13 1 0 0.456774 -2.550216 0.507101 14 1 0 -1.348210 -1.258968 -1.171691 15 1 0 -2.053080 1.256044 0.497518 16 1 0 0.015430 1.070244 1.445283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330883 0.000000 3 C 3.210160 2.524422 0.000000 4 C 3.238852 2.922324 1.339473 0.000000 5 C 2.922420 3.238319 2.473649 1.463824 0.000000 6 C 2.524201 3.209853 2.954424 2.473651 1.339473 7 H 1.082177 2.125035 3.754839 3.389541 2.794133 8 H 2.127387 1.081373 2.591836 3.421927 3.924460 9 H 3.004636 2.486019 1.082991 2.137190 2.775028 10 H 4.025843 3.607883 2.118044 1.092417 2.167685 11 H 3.607862 4.024961 3.400166 2.167682 1.092416 12 H 2.963985 3.946553 4.029896 3.466045 2.131794 13 H 3.947080 2.964510 1.079662 2.131791 3.466040 14 H 2.125036 1.082174 2.583146 2.793892 3.388445 15 H 1.081372 2.127385 3.764173 3.924885 3.422452 16 H 2.485929 3.004925 2.737997 2.775021 2.137186 6 7 8 9 10 6 C 0.000000 7 H 2.582516 0.000000 8 H 3.764304 3.099740 0.000000 9 H 2.737972 3.759411 2.282787 0.000000 10 H 3.400184 4.002161 4.169426 3.101117 0.000000 11 H 2.118045 3.161117 4.839684 3.839617 2.394740 12 H 1.079663 2.781398 4.559389 3.765945 4.292228 13 H 4.029910 4.535186 2.814003 1.805940 2.490846 14 H 3.754048 2.513123 1.808434 2.958988 3.160983 15 H 2.592223 1.808439 2.521939 3.256800 4.840427 16 H 1.082993 2.958482 3.257585 2.140413 3.839615 11 12 13 14 15 11 H 0.000000 12 H 2.490853 0.000000 13 H 4.292196 5.102329 0.000000 14 H 4.000467 4.534033 2.782739 0.000000 15 H 4.170058 2.814422 4.559285 3.099740 0.000000 16 H 3.101115 1.805945 3.765993 3.759427 2.282874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261422 3.2927164 2.1772034 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 140.9430235054 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000403 0.000001 0.000059 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.849769471816E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 -0.011324759 -0.000174212 -0.004195914 2 6 -0.011322503 0.000121108 -0.004195278 3 6 0.009468689 -0.003153862 0.003846172 4 6 0.001357278 -0.000320882 0.000266312 5 6 0.001359155 0.000327178 0.000268395 6 6 0.009460611 0.003198400 0.003847378 7 1 -0.000647868 0.000013869 -0.000202350 8 1 -0.000752830 -0.000023465 -0.000295178 9 1 0.000363876 -0.000370928 0.000081796 10 1 0.000078273 0.000103755 -0.000090790 11 1 0.000079218 -0.000103389 -0.000090416 12 1 0.001459895 0.000302091 0.000588090 13 1 0.001460597 -0.000295208 0.000588085 14 1 -0.000648178 -0.000016917 -0.000202646 15 1 -0.000753782 0.000019862 -0.000295416 16 1 0.000362328 0.000372599 0.000081761 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324759 RMS 0.003331182 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320840 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87360 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698936 0.661489 -0.332344 2 6 0 -1.695706 -0.668809 -0.332995 3 6 0 0.549955 -1.480943 0.589353 4 6 0 1.246082 -0.729685 -0.272956 5 6 0 1.242682 0.735067 -0.273125 6 6 0 0.543305 1.483288 0.589196 7 1 0 -1.366952 1.254465 -1.174428 8 1 0 -2.061732 -1.266321 0.490498 9 1 0 0.027071 -1.077099 1.447130 10 1 0 1.812478 -1.191543 -1.085265 11 1 0 1.806716 1.199358 -1.085691 12 1 0 0.472838 2.558270 0.517710 13 1 0 0.484483 -2.556255 0.518082 14 1 0 -1.360763 -1.259344 -1.175619 15 1 0 -2.067809 1.256408 0.491755 16 1 0 0.022537 1.077211 1.447208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330302 0.000000 3 C 3.239916 2.559938 0.000000 4 C 3.257610 2.943031 1.338865 0.000000 5 C 2.943135 3.257082 2.476781 1.464756 0.000000 6 C 2.559734 3.239618 2.964238 2.476781 1.338865 7 H 1.082100 2.124870 3.777290 3.402565 2.809326 8 H 2.127238 1.081266 2.622355 3.436929 3.937999 9 H 3.027922 2.510678 1.082719 2.136675 2.778658 10 H 4.041120 3.625813 2.117088 1.092686 2.167040 11 H 3.625801 4.040243 3.401358 2.167038 1.092686 12 H 3.006156 3.979990 4.040585 3.468963 2.131232 13 H 3.980505 3.006662 1.079658 2.131229 3.468960 14 H 2.124870 1.082098 2.610570 2.809089 3.401485 15 H 1.081265 2.127236 3.788839 3.938428 3.437468 16 H 2.510597 3.028212 2.749225 2.778651 2.136671 6 7 8 9 10 6 C 0.000000 7 H 2.609945 0.000000 8 H 3.788972 3.099848 0.000000 9 H 2.749205 3.775189 2.305222 0.000000 10 H 3.401372 4.012441 4.183076 3.100613 0.000000 11 H 2.117090 3.175387 4.850653 3.842470 2.390907 12 H 1.079659 2.819231 4.588277 3.778682 4.292465 13 H 4.040597 4.562236 2.854453 1.805619 2.489324 14 H 3.776516 2.513817 1.807582 2.972896 3.175251 15 H 2.622763 1.807586 2.522737 3.278188 4.851400 16 H 1.082720 2.972385 3.278966 2.154315 3.842467 11 12 13 14 15 11 H 0.000000 12 H 2.489331 0.000000 13 H 4.292437 5.114539 0.000000 14 H 4.010764 4.561100 2.820556 0.000000 15 H 4.183722 2.854891 4.588168 3.099848 0.000000 16 H 3.100612 1.805622 3.778723 3.775213 2.305329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050606 3.2381831 2.1508693 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 140.6061005066 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.832046008411E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-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 -0.010124466 -0.000124135 -0.003695695 2 6 -0.010122801 0.000076808 -0.003695407 3 6 0.008356284 -0.002608828 0.003341556 4 6 0.001365146 -0.000232245 0.000285974 5 6 0.001366836 0.000238492 0.000287770 6 6 0.008349567 0.002648043 0.003342465 7 1 -0.000609096 0.000009564 -0.000191408 8 1 -0.000720919 -0.000017569 -0.000273997 9 1 0.000366199 -0.000329941 0.000101992 10 1 0.000077129 0.000088818 -0.000074818 11 1 0.000077937 -0.000088462 -0.000074490 12 1 0.001291957 0.000238950 0.000504970 13 1 0.001292421 -0.000232871 0.000504959 14 1 -0.000609349 -0.000012399 -0.000191671 15 1 -0.000721667 0.000014129 -0.000274156 16 1 0.000364821 0.000331646 0.000101955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124466 RMS 0.002952863 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372718 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13491 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717299 0.661210 -0.338982 2 6 0 -1.714067 -0.668616 -0.339633 3 6 0 0.564981 -1.485450 0.595354 4 6 0 1.248729 -0.730050 -0.272426 5 6 0 1.245332 0.735445 -0.272593 6 6 0 0.558320 1.487865 0.595198 7 1 0 -1.380154 1.254724 -1.178549 8 1 0 -2.077498 -1.266675 0.484492 9 1 0 0.035131 -1.083965 1.449635 10 1 0 1.814244 -1.189702 -1.086948 11 1 0 1.808499 1.197526 -1.087367 12 1 0 0.500234 2.563893 0.528270 13 1 0 0.511891 -2.561750 0.528642 14 1 0 -1.373971 -1.259664 -1.179746 15 1 0 -2.083589 1.256687 0.485746 16 1 0 0.030569 1.084115 1.449712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329830 0.000000 3 C 3.269547 2.595280 0.000000 4 C 3.276791 2.964195 1.338351 0.000000 5 C 2.964305 3.276267 2.479634 1.465500 0.000000 6 C 2.595090 3.269260 2.973323 2.479634 1.338351 7 H 1.082034 2.124739 3.799847 3.416346 2.825524 8 H 2.127110 1.081175 2.653837 3.453213 3.952577 9 H 3.052180 2.536471 1.082463 2.136251 2.782249 10 H 4.056739 3.644035 2.116191 1.092947 2.166340 11 H 3.644032 4.055868 3.402388 2.166338 1.092946 12 H 3.047914 4.013165 4.050417 3.471516 2.130675 13 H 4.013668 3.048401 1.079671 2.130672 3.471514 14 H 2.124739 1.082032 2.638464 2.825292 3.415280 15 H 1.081174 2.127108 3.813955 3.953011 3.453764 16 H 2.536398 3.052470 2.760107 2.782242 2.136248 6 7 8 9 10 6 C 0.000000 7 H 2.637843 0.000000 8 H 3.814090 3.099911 0.000000 9 H 2.760090 3.792077 2.329825 0.000000 10 H 3.402400 4.023406 4.197738 3.100109 0.000000 11 H 2.116192 3.190470 4.862510 3.845310 2.387235 12 H 1.079672 2.857099 4.617345 3.791056 4.292439 13 H 4.050428 4.589097 2.895531 1.805374 2.487724 14 H 3.799091 2.514396 1.806845 2.988324 3.190332 15 H 2.654262 1.806848 2.523370 3.301016 4.863259 16 H 1.082464 2.987809 3.301789 2.168085 3.845307 11 12 13 14 15 11 H 0.000000 12 H 2.487730 0.000000 13 H 4.292415 5.125656 0.000000 14 H 4.021745 4.587979 2.858407 0.000000 15 H 4.198397 2.895986 4.617230 3.099910 0.000000 16 H 3.100108 1.805376 3.791091 3.792108 2.329951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854800 3.1839635 2.1247429 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 140.2707828929 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000335 0.000001 0.000046 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.816343461532E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-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 -0.009008381 -0.000088457 -0.003233420 2 6 -0.009007177 0.000046458 -0.003233396 3 6 0.007324842 -0.002118506 0.002882170 4 6 0.001371526 -0.000168223 0.000298617 5 6 0.001373013 0.000174449 0.000300133 6 6 0.007319445 0.002152820 0.002882846 7 1 -0.000563024 0.000006348 -0.000176473 8 1 -0.000679294 -0.000012835 -0.000250632 9 1 0.000361272 -0.000284546 0.000115026 10 1 0.000073529 0.000074673 -0.000062718 11 1 0.000074212 -0.000074338 -0.000062435 12 1 0.001121390 0.000183866 0.000426377 13 1 0.001121659 -0.000178604 0.000426356 14 1 -0.000563230 -0.000008947 -0.000176706 15 1 -0.000679867 0.000009600 -0.000250728 16 1 0.000360084 0.000286242 0.000114983 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008381 RMS 0.002603455 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441186 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39621 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735821 0.660974 -0.345558 2 6 0 -1.732586 -0.668466 -0.346208 3 6 0 0.579887 -1.489563 0.601226 4 6 0 1.251750 -0.730340 -0.271810 5 6 0 1.248356 0.735749 -0.271973 6 6 0 0.573215 1.492048 0.601072 7 1 0 -1.393919 1.254936 -1.182809 8 1 0 -2.094254 -1.266958 0.478278 9 1 0 0.044125 -1.090596 1.452696 10 1 0 1.816141 -1.187963 -1.088582 11 1 0 1.810412 1.195795 -1.088994 12 1 0 0.527000 2.568928 0.538329 13 1 0 0.538666 -2.566658 0.538701 14 1 0 -1.387740 -1.259938 -1.184012 15 1 0 -2.100358 1.256890 0.479530 16 1 0 0.039534 1.090788 1.452772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329444 0.000000 3 C 3.299047 2.630469 0.000000 4 C 3.296479 2.985905 1.337913 0.000000 5 C 2.986020 3.295959 2.482205 1.466092 0.000000 6 C 2.630292 3.298770 2.981619 2.482205 1.337913 7 H 1.081978 2.124634 3.822429 3.430860 2.842674 8 H 2.126994 1.081098 2.686205 3.470782 3.968218 9 H 3.077323 2.563387 1.082228 2.135898 2.785712 10 H 4.072725 3.662576 2.115358 1.093194 2.165617 11 H 3.662581 4.071859 3.403262 2.165616 1.093194 12 H 3.088996 4.045844 4.059323 3.473723 2.130138 13 H 4.046333 3.089464 1.079695 2.130136 3.473722 14 H 2.124634 1.081977 2.666713 2.842445 3.429808 15 H 1.081097 2.126992 3.839469 3.968654 3.471344 16 H 2.563321 3.077615 2.770438 2.785706 2.135896 6 7 8 9 10 6 C 0.000000 7 H 2.666097 0.000000 8 H 3.839607 3.099940 0.000000 9 H 2.770424 3.809905 2.356535 0.000000 10 H 3.403271 4.034987 4.213369 3.099616 0.000000 11 H 2.115360 3.206249 4.875234 3.848057 2.383766 12 H 1.079696 2.894619 4.646353 3.802808 4.292197 13 H 4.059332 4.615524 2.936858 1.805193 2.486120 14 H 3.821688 2.514882 1.806217 3.005186 3.206110 15 H 2.686645 1.806220 2.523855 3.325138 4.875986 16 H 1.082228 3.004666 3.325907 2.181388 3.848054 11 12 13 14 15 11 H 0.000000 12 H 2.486126 0.000000 13 H 4.292177 5.135599 0.000000 14 H 4.033340 4.614423 2.895910 0.000000 15 H 4.214038 2.937330 4.646231 3.099938 0.000000 16 H 3.099615 1.805194 3.802837 3.809942 2.356677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674612 3.1300399 2.0988243 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 139.9375907677 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.802520383971E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.37D-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 -0.007978848 -0.000062919 -0.002809983 2 6 -0.007977996 0.000025804 -0.002810152 3 6 0.006376238 -0.001682188 0.002468207 4 6 0.001374044 -0.000121930 0.000303186 5 6 0.001375335 0.000128141 0.000304439 6 6 0.006372089 0.001712018 0.002468705 7 1 -0.000513306 0.000003987 -0.000159228 8 1 -0.000631618 -0.000009146 -0.000226498 9 1 0.000350604 -0.000237519 0.000122299 10 1 0.000068822 0.000061370 -0.000053226 11 1 0.000069392 -0.000061063 -0.000052986 12 1 0.000955517 0.000137509 0.000354497 13 1 0.000955635 -0.000133038 0.000354468 14 1 -0.000513473 -0.000006340 -0.000159435 15 1 -0.000632049 0.000006142 -0.000226546 16 1 0.000349614 0.000239173 0.000122253 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978848 RMS 0.002283616 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496597 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65751 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754529 0.660772 -0.352066 2 6 0 -1.751294 -0.668351 -0.352717 3 6 0 0.594656 -1.493249 0.606966 4 6 0 1.255201 -0.730568 -0.271106 5 6 0 1.251811 0.735992 -0.271267 6 6 0 0.587975 1.495802 0.606813 7 1 0 -1.408168 1.255108 -1.187154 8 1 0 -2.111949 -1.267178 0.471886 9 1 0 0.054053 -1.096822 1.456289 10 1 0 1.818167 -1.186353 -1.090196 11 1 0 1.812453 1.194193 -1.090601 12 1 0 0.552837 2.573344 0.547830 13 1 0 0.564509 -2.570953 0.548201 14 1 0 -1.401994 -1.260176 -1.188363 15 1 0 -2.118064 1.257025 0.473137 16 1 0 0.049436 1.097061 1.456364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329127 0.000000 3 C 3.328396 2.665507 0.000000 4 C 3.316755 3.008246 1.337540 0.000000 5 C 3.008366 3.316240 2.484484 1.466564 0.000000 6 C 2.665343 3.328128 2.989059 2.484483 1.337540 7 H 1.081931 2.124550 3.844950 3.446098 2.860738 8 H 2.126884 1.081035 2.719387 3.489655 3.984953 9 H 3.103265 2.591403 1.082014 2.135601 2.788957 10 H 4.089115 3.681474 2.114598 1.093425 2.164905 11 H 3.681486 4.088255 3.403985 2.164904 1.093425 12 H 3.129166 4.077816 4.067237 3.475601 2.129635 13 H 4.078292 3.129615 1.079726 2.129633 3.475600 14 H 2.124551 1.081930 2.695207 2.860513 3.445059 15 H 1.081034 2.126882 3.865329 3.985392 3.490225 16 H 2.591343 3.103560 2.780008 2.788951 2.135599 6 7 8 9 10 6 C 0.000000 7 H 2.694595 0.000000 8 H 3.865470 3.099944 0.000000 9 H 2.779997 3.828506 2.385296 0.000000 10 H 3.403993 4.047143 4.229947 3.099145 0.000000 11 H 2.114599 3.222644 4.888829 3.850633 2.380553 12 H 1.079726 2.931460 4.675089 3.813686 4.291795 13 H 4.067245 4.641299 2.978101 1.805063 2.484576 14 H 3.844223 2.515292 1.805690 3.023400 3.222503 15 H 2.719841 1.805692 2.524211 3.350415 4.889583 16 H 1.082015 3.022876 3.351181 2.193888 3.850630 11 12 13 14 15 11 H 0.000000 12 H 2.484582 0.000000 13 H 4.291779 5.144310 0.000000 14 H 4.045510 4.640216 2.932734 0.000000 15 H 4.230626 2.978588 4.674960 3.099942 0.000000 16 H 3.099144 1.805064 3.813711 3.828551 2.385453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510728 3.0764041 2.0731186 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 139.6070199068 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.790423956070E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-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 -0.007035533 -0.000044613 -0.002425201 2 6 -0.007034943 0.000011946 -0.002425503 3 6 0.005511045 -0.001299202 0.002098705 4 6 0.001369616 -0.000088303 0.000299411 5 6 0.001370729 0.000094482 0.000300430 6 6 0.005508039 0.001324961 0.002099070 7 1 -0.000462551 0.000002273 -0.000140940 8 1 -0.000580644 -0.000006348 -0.000202577 9 1 0.000335019 -0.000191208 0.000124620 10 1 0.000064077 0.000049039 -0.000045308 11 1 0.000064544 -0.000048759 -0.000045110 12 1 0.000800005 0.000099767 0.000290789 13 1 0.000800012 -0.000096036 0.000290753 14 1 -0.000462685 -0.000004382 -0.000141122 15 1 -0.000580960 0.000003589 -0.000202589 16 1 0.000334230 0.000192794 0.000124573 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035533 RMS 0.001993272 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521027 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91880 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773446 0.660597 -0.358497 2 6 0 -1.770209 -0.668263 -0.359149 3 6 0 0.609264 -1.496470 0.612568 4 6 0 1.259140 -0.730746 -0.270318 5 6 0 1.255753 0.736188 -0.270477 6 6 0 0.602577 1.499092 0.612416 7 1 0 -1.422835 1.255249 -1.191532 8 1 0 -2.130540 -1.267344 0.465346 9 1 0 0.064896 -1.102480 1.460377 10 1 0 1.820346 -1.184900 -1.091798 11 1 0 1.814646 1.192750 -1.092197 12 1 0 0.577491 2.577124 0.556747 13 1 0 0.589167 -2.574618 0.557117 14 1 0 -1.416665 -1.260384 -1.192747 15 1 0 -2.136664 1.257103 0.466597 16 1 0 0.060256 1.102771 1.460450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328864 0.000000 3 C 3.357560 2.700381 0.000000 4 C 3.337692 3.031296 1.337221 0.000000 5 C 3.031420 3.337183 2.486458 1.466938 0.000000 6 C 2.700228 3.357302 2.995569 2.486458 1.337221 7 H 1.081891 2.124483 3.867320 3.462052 2.879688 8 H 2.126779 1.080985 2.753308 3.509854 4.002818 9 H 3.129895 2.620464 1.081825 2.135348 2.791898 10 H 4.105962 3.700780 2.113920 1.093634 2.164235 11 H 3.700798 4.105108 3.404566 2.164234 1.093634 12 H 3.168225 4.108905 4.074100 3.477166 2.129174 13 H 4.109368 3.168657 1.079760 2.129172 3.477165 14 H 2.124484 1.081890 2.723837 2.879466 3.461026 15 H 1.080984 2.126777 3.891477 4.003258 3.510431 16 H 2.620410 3.130192 2.788614 2.791893 2.135346 6 7 8 9 10 6 C 0.000000 7 H 2.723230 0.000000 8 H 3.891622 3.099930 0.000000 9 H 2.788604 3.847708 2.416031 0.000000 10 H 3.404573 4.059864 4.247469 3.098708 0.000000 11 H 2.113921 3.239608 4.903315 3.852965 2.377656 12 H 1.079760 2.967345 4.703373 3.823452 4.291294 13 H 4.074107 4.666241 3.018973 1.804973 2.483151 14 H 3.866608 2.515641 1.805253 3.042864 3.239464 15 H 2.753773 1.805255 2.524454 3.376699 4.904070 16 H 1.081825 3.042338 3.377464 2.205256 3.852963 11 12 13 14 15 11 H 0.000000 12 H 2.483155 0.000000 13 H 4.291281 5.151755 0.000000 14 H 4.058244 4.665174 2.968602 0.000000 15 H 4.248157 3.019474 4.703236 3.099928 0.000000 16 H 3.098708 1.804973 3.823473 3.847759 2.416200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363868 3.0230669 2.0476377 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 139.2795964129 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.779895733916E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-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 -0.006176586 -0.000031491 -0.002078279 2 6 -0.006176194 0.000002856 -0.002078671 3 6 0.004729050 -0.000969154 0.001771903 4 6 0.001355139 -0.000063705 0.000287836 5 6 0.001356092 0.000069814 0.000288643 6 6 0.004727063 0.000991245 0.001772174 7 1 -0.000412597 0.000001035 -0.000122537 8 1 -0.000528498 -0.000004275 -0.000179558 9 1 0.000315080 -0.000147619 0.000122503 10 1 0.000060072 0.000037864 -0.000038196 11 1 0.000060445 -0.000037605 -0.000038035 12 1 0.000658972 0.000069966 0.000236016 13 1 0.000658907 -0.000066900 0.000235981 14 1 -0.000412704 -0.000002908 -0.000122699 15 1 -0.000528725 0.000001764 -0.000179544 16 1 0.000314484 0.000149114 0.000122462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176586 RMS 0.001731850 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508361 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18010 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792582 0.660443 -0.364836 2 6 0 -1.789344 -0.668198 -0.365490 3 6 0 0.623682 -1.499193 0.618022 4 6 0 1.263617 -0.730883 -0.269455 5 6 0 1.260232 0.736345 -0.269611 6 6 0 0.616990 1.501882 0.617870 7 1 0 -1.437856 1.255365 -1.195890 8 1 0 -2.149984 -1.267464 0.458685 9 1 0 0.076594 -1.107421 1.464896 10 1 0 1.822729 -1.183633 -1.093379 11 1 0 1.817042 1.191493 -1.093772 12 1 0 0.600769 2.580263 0.565084 13 1 0 0.612446 -2.577648 0.565453 14 1 0 -1.431689 -1.260568 -1.197111 15 1 0 -2.156116 1.257131 0.459936 16 1 0 0.071934 1.107767 1.464968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328645 0.000000 3 C 3.386499 2.735059 0.000000 4 C 3.359351 3.055115 1.336948 0.000000 5 C 3.055242 3.358847 2.488116 1.467232 0.000000 6 C 2.734917 3.386250 3.001083 2.488115 1.336948 7 H 1.081857 2.124430 3.889448 3.478709 2.899492 8 H 2.126675 1.080946 2.787886 3.531399 4.021845 9 H 3.157069 2.650464 1.081660 2.135129 2.794457 10 H 4.123332 3.720560 2.113334 1.093819 2.163634 11 H 3.720584 4.122483 3.405017 2.163634 1.093818 12 H 3.206024 4.138974 4.079864 3.478435 2.128765 13 H 4.139424 3.206439 1.079793 2.128763 3.478435 14 H 2.124431 1.081856 2.752490 2.899273 3.477695 15 H 1.080945 2.126673 3.917855 4.022286 3.531981 16 H 2.650416 3.157370 2.796066 2.794453 2.135128 6 7 8 9 10 6 C 0.000000 7 H 2.751888 0.000000 8 H 3.918005 3.099905 0.000000 9 H 2.796059 3.867312 2.448617 0.000000 10 H 3.405022 4.073160 4.265955 3.098317 0.000000 11 H 2.113335 3.257125 4.918728 3.854990 2.375133 12 H 1.079793 3.002062 4.731064 3.831897 4.290757 13 H 4.079869 4.690208 3.059248 1.804910 2.481891 14 H 3.888750 2.515941 1.804897 3.063439 3.256980 15 H 2.788362 1.804899 2.524602 3.403828 4.919484 16 H 1.081660 3.062910 3.404592 2.215192 3.854988 11 12 13 14 15 11 H 0.000000 12 H 2.481895 0.000000 13 H 4.290746 5.157923 0.000000 14 H 4.071552 4.689157 3.003302 0.000000 15 H 4.266649 3.059763 4.730919 3.099904 0.000000 16 H 3.098316 1.804911 3.831913 3.867371 2.448797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234684 2.9700636 2.0223991 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 138.9558885162 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.770776487296E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-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 -0.005399305 -0.000022082 -0.001768032 2 6 -0.005399045 -0.000002917 -0.001768471 3 6 0.004029317 -0.000691684 0.001485368 4 6 0.001328134 -0.000045568 0.000269813 5 6 0.001328942 0.000051554 0.000270446 6 6 0.004028197 0.000710502 0.001485566 7 1 -0.000364700 0.000000137 -0.000104687 8 1 -0.000476857 -0.000002764 -0.000157938 9 1 0.000291377 -0.000108411 0.000116446 10 1 0.000057261 0.000028039 -0.000031407 11 1 0.000057555 -0.000027796 -0.000031279 12 1 0.000535040 0.000047083 0.000190267 13 1 0.000534926 -0.000044600 0.000190232 14 1 -0.000364785 -0.000001786 -0.000104829 15 1 -0.000477014 0.000000500 -0.000157906 16 1 0.000290956 0.000109795 0.000116411 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399305 RMS 0.001498385 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463834 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44138 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811939 0.660307 -0.371066 2 6 0 -1.808701 -0.668151 -0.371721 3 6 0 0.637874 -1.501395 0.623314 4 6 0 1.268671 -0.730987 -0.268524 5 6 0 1.265290 0.736472 -0.268678 6 6 0 0.631179 1.504150 0.623163 7 1 0 -1.453162 1.255461 -1.200176 8 1 0 -2.170241 -1.267548 0.451926 9 1 0 0.089039 -1.111523 1.469757 10 1 0 1.825395 -1.182578 -1.094905 11 1 0 1.819719 1.190449 -1.095293 12 1 0 0.622550 2.582769 0.572876 13 1 0 0.634225 -2.580052 0.573243 14 1 0 -1.447000 -1.260732 -1.201403 15 1 0 -2.176379 1.257118 0.453179 16 1 0 0.084363 1.111929 1.469827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328462 0.000000 3 C 3.415162 2.769498 0.000000 4 C 3.381771 3.079743 1.336715 0.000000 5 C 3.079874 3.381273 2.489447 1.467463 0.000000 6 C 2.769366 3.414924 3.005552 2.489446 1.336715 7 H 1.081828 2.124389 3.911240 3.496045 2.920106 8 H 2.126575 1.080918 2.823042 3.554302 4.042059 9 H 3.184608 2.681238 1.081520 2.134939 2.796571 10 H 4.141300 3.740894 2.112848 1.093974 2.163128 11 H 3.740922 4.140457 3.405347 2.163127 1.093974 12 H 3.242472 4.167941 4.084503 3.479426 2.128412 13 H 4.168377 3.242871 1.079825 2.128411 3.479426 14 H 2.124389 1.081828 2.781044 2.919890 3.495041 15 H 1.080917 2.126573 3.944409 4.042498 3.554889 16 H 2.681197 3.184914 2.802216 2.796568 2.134937 6 7 8 9 10 6 C 0.000000 7 H 2.780448 0.000000 8 H 3.944564 3.099874 0.000000 9 H 2.802211 3.887099 2.482875 0.000000 10 H 3.405351 4.087059 4.285442 3.097979 0.000000 11 H 2.112848 3.275207 4.935121 3.856658 2.373034 12 H 1.079825 3.035464 4.758072 3.838857 4.290240 13 H 4.084508 4.713105 3.098776 1.804865 2.480834 14 H 3.910555 2.516201 1.804612 3.084926 3.275060 15 H 2.823526 1.804613 2.524674 3.431619 4.935877 16 H 1.081520 3.084397 3.432386 2.223457 3.856657 11 12 13 14 15 11 H 0.000000 12 H 2.480837 0.000000 13 H 4.290231 5.162833 0.000000 14 H 4.085462 4.712069 3.036687 0.000000 15 H 4.286142 3.099304 4.757918 3.099872 0.000000 16 H 3.097978 1.804865 3.838871 3.887166 2.483065 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123620 2.9174563 1.9974229 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 138.6364756953 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.762910486558E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-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 -0.004700401 -0.000015308 -0.001492968 2 6 -0.004700237 -0.000006433 -0.001493427 3 6 0.003410009 -0.000465967 0.001236061 4 6 0.001287238 -0.000032100 0.000247421 5 6 0.001287926 0.000037901 0.000247909 6 6 0.003409588 0.000481893 0.001236210 7 1 -0.000319651 -0.000000530 -0.000087819 8 1 -0.000427044 -0.000001669 -0.000138070 9 1 0.000264691 -0.000074843 0.000107090 10 1 0.000055786 0.000019730 -0.000024739 11 1 0.000056010 -0.000019496 -0.000024641 12 1 0.000429336 0.000029969 0.000152955 13 1 0.000429195 -0.000027981 0.000152924 14 1 -0.000319719 -0.000000912 -0.000087943 15 1 -0.000427149 -0.000000358 -0.000138026 16 1 0.000264422 0.000076102 0.000107064 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700401 RMS 0.001291540 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400797 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70267 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831510 0.660185 -0.377164 2 6 0 -1.828272 -0.668120 -0.377821 3 6 0 0.651804 -1.503068 0.628426 4 6 0 1.274330 -0.731065 -0.267537 5 6 0 1.270952 0.736575 -0.267689 6 6 0 0.645108 1.505889 0.628276 7 1 0 -1.468681 1.255539 -1.204333 8 1 0 -2.191279 -1.267603 0.445093 9 1 0 0.102073 -1.114715 1.474838 10 1 0 1.828449 -1.181748 -1.096325 11 1 0 1.822784 1.189632 -1.096708 12 1 0 0.642796 2.584667 0.580172 13 1 0 0.654466 -2.581855 0.580539 14 1 0 -1.462521 -1.260880 -1.205567 15 1 0 -2.197422 1.257073 0.446348 16 1 0 0.097386 1.115182 1.474907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328309 0.000000 3 C 3.443505 2.803649 0.000000 4 C 3.404973 3.105200 1.336517 0.000000 5 C 3.105333 3.404480 2.490455 1.467643 0.000000 6 C 2.803527 3.443277 3.008964 2.490454 1.336517 7 H 1.081805 2.124357 3.932605 3.514014 2.941465 8 H 2.126477 1.080898 2.858701 3.578569 4.063474 9 H 3.212308 2.712568 1.081404 2.134770 2.798205 10 H 4.159953 3.761871 2.112465 1.094099 2.162731 11 H 3.761904 4.159116 3.405571 2.162730 1.094099 12 H 3.277547 4.195777 4.088029 3.480161 2.128119 13 H 4.196200 3.277929 1.079852 2.128118 3.480161 14 H 2.124357 1.081804 2.809370 2.941252 3.513021 15 H 1.080897 2.126475 3.971098 4.063912 3.579159 16 H 2.712532 3.212620 2.806981 2.798202 2.134769 6 7 8 9 10 6 C 0.000000 7 H 2.808779 0.000000 8 H 3.971259 3.099839 0.000000 9 H 2.806976 3.906831 2.518573 0.000000 10 H 3.405574 4.101598 4.305990 3.097700 0.000000 11 H 2.112465 3.293883 4.952560 3.857941 2.371387 12 H 1.079852 3.067470 4.784371 3.844246 4.289790 13 H 4.088033 4.734883 3.137494 1.804830 2.480001 14 H 3.931932 2.516427 1.804386 3.107071 3.293734 15 H 2.859193 1.804388 2.524684 3.459891 4.953315 16 H 1.081404 3.106541 3.460660 2.229901 3.857940 11 12 13 14 15 11 H 0.000000 12 H 2.480004 0.000000 13 H 4.289783 5.166535 0.000000 14 H 4.100011 4.733862 3.068678 0.000000 15 H 4.306695 3.138032 4.784207 3.099837 0.000000 16 H 3.097700 1.804829 3.844257 3.906907 2.518772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030743 2.8653302 1.9727257 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 138.3218815196 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.756149243440E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-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 -0.004076093 -0.000010371 -0.001251283 2 6 -0.004075994 -0.000008464 -0.001251740 3 6 0.002868066 -0.000290123 0.001020455 4 6 0.001232568 -0.000022058 0.000223156 5 6 0.001233141 0.000027611 0.000223515 6 6 0.002868183 0.000303521 0.001020574 7 1 -0.000277889 -0.000001051 -0.000072164 8 1 -0.000380072 -0.000000862 -0.000120194 9 1 0.000236031 -0.000047675 0.000095295 10 1 0.000055487 0.000013029 -0.000018230 11 1 0.000055652 -0.000012797 -0.000018158 12 1 0.000341634 0.000017537 0.000122970 13 1 0.000341483 -0.000015955 0.000122945 14 1 -0.000277942 -0.000000199 -0.000072274 15 1 -0.000380140 -0.000000941 -0.000120145 16 1 0.000235886 0.000048798 0.000095278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076093 RMS 0.001109632 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334945 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96396 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851281 0.660074 -0.383105 2 6 0 -1.848042 -0.668101 -0.383765 3 6 0 0.665440 -1.504233 0.633335 4 6 0 1.280606 -0.731120 -0.266496 5 6 0 1.277230 0.736658 -0.266646 6 6 0 0.658745 1.507117 0.633186 7 1 0 -1.484324 1.255604 -1.208301 8 1 0 -2.213076 -1.267636 0.438199 9 1 0 0.115498 -1.116983 1.479997 10 1 0 1.832015 -1.181144 -1.097572 11 1 0 1.826357 1.189042 -1.097951 12 1 0 0.661546 2.586002 0.587027 13 1 0 0.673209 -2.583102 0.587392 14 1 0 -1.478167 -1.261014 -1.209541 15 1 0 -2.219223 1.257004 0.439457 16 1 0 0.110805 1.117514 1.480066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328179 0.000000 3 C 3.471492 2.837464 0.000000 4 C 3.428955 3.131479 1.336349 0.000000 5 C 3.131614 3.428468 2.491154 1.467783 0.000000 6 C 2.837351 3.471274 3.011357 2.491153 1.336348 7 H 1.081786 2.124333 3.953455 3.532549 2.963477 8 H 2.126383 1.080887 2.894808 3.604200 4.086104 9 H 3.239954 2.744193 1.081311 2.134620 2.799352 10 H 4.179379 3.783590 2.112184 1.094194 2.162450 11 H 3.783627 4.178547 3.405703 2.162449 1.094194 12 H 3.311291 4.222517 4.090499 3.480666 2.127885 13 H 4.222926 3.311659 1.079875 2.127885 3.480666 14 H 2.124333 1.081786 2.837323 2.963267 3.531567 15 H 1.080886 2.126381 3.997911 4.086540 3.604792 16 H 2.744164 3.240273 2.810361 2.799350 2.134620 6 7 8 9 10 6 C 0.000000 7 H 2.836737 0.000000 8 H 3.998079 3.099804 0.000000 9 H 2.810358 3.926264 2.555445 0.000000 10 H 3.405705 4.116807 4.327682 3.097484 0.000000 11 H 2.112185 3.313188 4.971121 3.858835 2.370193 12 H 1.079876 3.098051 4.810003 3.848073 4.289435 13 H 4.090501 4.755536 3.175430 1.804797 2.479399 14 H 3.952795 2.516626 1.804212 3.129557 3.313038 15 H 2.895305 1.804214 2.524648 3.488475 4.971876 16 H 1.081311 3.129029 3.489249 2.234503 3.858835 11 12 13 14 15 11 H 0.000000 12 H 2.479402 0.000000 13 H 4.289430 5.169118 0.000000 14 H 4.115229 4.754531 3.099243 0.000000 15 H 4.328390 3.175979 4.809830 3.099802 0.000000 16 H 3.097484 1.804796 3.848081 3.926349 2.555652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955595 2.8137867 1.9483143 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 138.0124894581 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.750354495619E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 -0.003522075 -0.000006679 -0.001040832 2 6 -0.003522014 -0.000009582 -0.001041271 3 6 0.002399061 -0.000160709 0.000834773 4 6 0.001165690 -0.000014570 0.000199451 5 6 0.001166159 0.000019820 0.000199708 6 6 0.002399549 0.000171921 0.000834871 7 1 -0.000239584 -0.000001499 -0.000057792 8 1 -0.000336660 -0.000000230 -0.000104462 9 1 0.000206552 -0.000027101 0.000082071 10 1 0.000056001 0.000007923 -0.000012065 11 1 0.000056116 -0.000007689 -0.000012017 12 1 0.000270590 0.000008849 0.000098910 13 1 0.000270440 -0.000007597 0.000098890 14 1 -0.000239626 0.000000423 -0.000057888 15 1 -0.000336699 -0.000001365 -0.000104410 16 1 0.000206502 0.000028087 0.000082064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522075 RMS 0.000950680 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279885 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22524 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871233 0.659973 -0.388864 2 6 0 -1.867994 -0.668092 -0.389526 3 6 0 0.678755 -1.504936 0.638009 4 6 0 1.287497 -0.731158 -0.265400 5 6 0 1.284124 0.736728 -0.265549 6 6 0 0.672065 1.507883 0.637860 7 1 0 -1.499985 1.255655 -1.212009 8 1 0 -2.235637 -1.267655 0.431248 9 1 0 0.129092 -1.118390 1.485080 10 1 0 1.836222 -1.180750 -1.098570 11 1 0 1.830570 1.188666 -1.098947 12 1 0 0.678906 2.586842 0.593474 13 1 0 0.690561 -2.583862 0.593838 14 1 0 -1.493831 -1.261136 -1.213256 15 1 0 -2.241786 1.256915 0.432510 16 1 0 0.124398 1.118986 1.485149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328069 0.000000 3 C 3.499105 2.870901 0.000000 4 C 3.453702 3.158561 1.336206 0.000000 5 C 3.158698 3.453221 2.491575 1.467890 0.000000 6 C 2.870797 3.498898 3.012827 2.491574 1.336206 7 H 1.081772 2.124314 3.973706 3.551556 2.986023 8 H 2.126293 1.080883 2.931336 3.631200 4.109962 9 H 3.267344 2.775837 1.081239 2.134486 2.800047 10 H 4.199662 3.806150 2.111997 1.094259 2.162280 11 H 3.806190 4.198834 3.405758 2.162280 1.094259 12 H 3.343803 4.248245 4.092021 3.480974 2.127707 13 H 4.248641 3.344157 1.079894 2.127706 3.480974 14 H 2.124315 1.081772 2.864743 2.985815 3.550583 15 H 1.080882 2.126291 4.024875 4.110396 3.631794 16 H 2.775817 3.267672 2.812459 2.800045 2.134486 6 7 8 9 10 6 C 0.000000 7 H 2.864164 0.000000 8 H 4.025050 3.099770 0.000000 9 H 2.812456 3.945158 2.593219 0.000000 10 H 3.405760 4.132700 4.350624 3.097326 0.000000 11 H 2.111998 3.333147 4.990896 3.859369 2.369422 12 H 1.079894 3.127202 4.835082 3.850455 4.289189 13 H 4.092023 4.775088 3.212704 1.804762 2.479014 14 H 3.973059 2.516799 1.804082 3.152027 3.332996 15 H 2.931839 1.804083 2.524578 3.517249 4.991650 16 H 1.081239 3.151501 3.518028 2.237381 3.859369 11 12 13 14 15 11 H 0.000000 12 H 2.479016 0.000000 13 H 4.289185 5.170717 0.000000 14 H 4.131130 4.774096 3.128380 0.000000 15 H 4.351334 3.213263 4.834900 3.099768 0.000000 16 H 3.097326 1.804762 3.850462 3.945254 2.593434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897116 2.7629337 1.9241808 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 137.7084739381 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.745400182039E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-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 -0.003033500 -0.000003790 -0.000859142 2 6 -0.003033467 -0.000010204 -0.000859555 3 6 0.001997215 -0.000072466 0.000675309 4 6 0.001089354 -0.000009006 0.000178192 5 6 0.001089727 0.000013911 0.000178361 6 6 0.001997928 0.000081803 0.000675395 7 1 -0.000204733 -0.000001939 -0.000044637 8 1 -0.000297239 0.000000326 -0.000090953 9 1 0.000177412 -0.000012756 0.000068435 10 1 0.000056878 0.000004295 -0.000006477 11 1 0.000056952 -0.000004056 -0.000006447 12 1 0.000214107 0.000003145 0.000079357 13 1 0.000213965 -0.000002153 0.000079344 14 1 -0.000204767 0.000001020 -0.000044720 15 1 -0.000297261 -0.000001733 -0.000090901 16 1 0.000177429 0.000013604 0.000068438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033500 RMS 0.000812513 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248129 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48653 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891348 0.659879 -0.394414 2 6 0 -1.888110 -0.668091 -0.395079 3 6 0 0.691730 -1.505255 0.642411 4 6 0 1.294993 -0.731183 -0.264237 5 6 0 1.291622 0.736786 -0.264386 6 6 0 0.685045 1.508262 0.642262 7 1 0 -1.515532 1.255696 -1.215374 8 1 0 -2.258994 -1.267664 0.424230 9 1 0 0.142625 -1.119062 1.489934 10 1 0 1.841201 -1.180534 -1.099242 11 1 0 1.835554 1.188471 -1.099617 12 1 0 0.695024 2.587277 0.599518 13 1 0 0.706669 -2.584221 0.599881 14 1 0 -1.509380 -1.261246 -1.216627 15 1 0 -2.265146 1.256814 0.425496 16 1 0 0.137934 1.119723 1.490004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327974 0.000000 3 C 3.526344 2.903929 0.000000 4 C 3.479191 3.186415 1.336085 0.000000 5 C 3.186554 3.478715 2.491766 1.467972 0.000000 6 C 2.903834 3.526147 3.013525 2.491765 1.336085 7 H 1.081763 2.124301 3.993272 3.570910 3.008947 8 H 2.126209 1.080884 2.968304 3.659593 4.135080 9 H 3.294305 2.807229 1.081184 2.134367 2.800358 10 H 4.220880 3.829648 2.111891 1.094301 2.162207 11 H 3.829690 4.220056 3.405753 2.162207 1.094300 12 H 3.375216 4.273081 4.092758 3.481122 2.127576 13 H 4.273465 3.375556 1.079907 2.127575 3.481122 14 H 2.124301 1.081763 2.891444 3.008741 3.569945 15 H 1.080883 2.126208 4.052060 4.135511 3.660187 16 H 2.807218 3.294642 2.813470 2.800357 2.134366 6 7 8 9 10 6 C 0.000000 7 H 2.890872 0.000000 8 H 4.052243 3.099739 0.000000 9 H 2.813467 3.963288 2.631650 0.000000 10 H 3.405754 4.149260 4.374947 3.097221 0.000000 11 H 2.111891 3.353759 5.011990 3.859598 2.369012 12 H 1.079907 3.154916 4.859786 3.851614 4.289045 13 H 4.092760 4.793567 3.249513 1.804725 2.478814 14 H 3.992637 2.516949 1.803989 3.174085 3.353609 15 H 2.968811 1.803990 2.524486 3.546149 5.012742 16 H 1.081184 3.173564 3.546936 2.238789 3.859598 11 12 13 14 15 11 H 0.000000 12 H 2.478816 0.000000 13 H 4.289042 5.171511 0.000000 14 H 4.147697 4.792589 3.156080 0.000000 15 H 4.375658 3.250080 4.859593 3.099738 0.000000 16 H 3.097221 1.804724 3.851620 3.963396 2.631875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853695 2.7128768 1.9003019 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 137.4097819277 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.741173276697E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-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 -0.002605130 -0.000001356 -0.000703494 2 6 -0.002605103 -0.000010652 -0.000703874 3 6 0.001655736 -0.000018426 0.000538756 4 6 0.001006991 -0.000004862 0.000160324 5 6 0.001007271 0.000009394 0.000160415 6 6 0.001656553 0.000026170 0.000538837 7 1 -0.000173219 -0.000002446 -0.000032523 8 1 -0.000261963 0.000000905 -0.000079703 9 1 0.000149604 -0.000003789 0.000055246 10 1 0.000057705 0.000001933 -0.000001637 11 1 0.000057744 -0.000001690 -0.000001625 12 1 0.000169744 -0.000000219 0.000063139 13 1 0.000169617 0.000001006 0.000063132 14 1 -0.000173247 0.000001668 -0.000032596 15 1 -0.000261970 -0.000002142 -0.000079654 16 1 0.000149666 0.000004505 0.000055258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605130 RMS 0.000692917 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261768 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74782 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911609 0.659792 -0.399728 2 6 0 -1.908371 -0.668097 -0.400396 3 6 0 0.704348 -1.505284 0.646495 4 6 0 1.303079 -0.731196 -0.262988 5 6 0 1.299711 0.736835 -0.263136 6 6 0 0.697670 1.508351 0.646348 7 1 0 -1.530800 1.255726 -1.218293 8 1 0 -2.283225 -1.267669 0.417114 9 1 0 0.155872 -1.119177 1.494413 10 1 0 1.847078 -1.180455 -1.099513 11 1 0 1.841433 1.188416 -1.099888 12 1 0 0.710063 2.587409 0.605123 13 1 0 0.721698 -2.584283 0.605486 14 1 0 -1.524651 -1.261344 -1.219553 15 1 0 -2.289378 1.256704 0.418385 16 1 0 0.151189 1.119902 1.494484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327894 0.000000 3 C 3.553220 2.936523 0.000000 4 C 3.505391 3.215007 1.335983 0.000000 5 C 3.215146 3.504920 2.491784 1.468036 0.000000 6 C 2.936437 3.553034 3.013642 2.491783 1.335983 7 H 1.081758 2.124291 4.012045 3.590451 3.032056 8 H 2.126132 1.080891 3.005773 3.689433 4.161515 9 H 3.320690 2.838111 1.081143 2.134262 2.800380 10 H 4.243104 3.854176 2.111845 1.094323 2.162207 11 H 3.854217 4.242282 3.405707 2.162207 1.094322 12 H 3.405672 4.297161 4.092907 3.481153 2.127483 13 H 4.297533 3.405999 1.079917 2.127482 3.481154 14 H 2.124291 1.081758 2.917204 3.031852 3.589495 15 H 1.080890 2.126130 4.079585 4.161943 3.690026 16 H 2.838111 3.321038 2.813658 2.800379 2.134262 6 7 8 9 10 6 C 0.000000 7 H 2.916639 0.000000 8 H 4.079775 3.099713 0.000000 9 H 2.813656 3.980428 2.670546 0.000000 10 H 3.405707 4.166431 4.400814 3.097158 0.000000 11 H 2.111845 3.374983 5.034526 3.859599 2.368878 12 H 1.079917 3.181147 4.884337 3.851850 4.288984 13 H 4.092908 4.810986 3.286110 1.804685 2.478757 14 H 4.011422 2.517078 1.803928 3.195307 3.374835 15 H 3.006285 1.803928 2.524380 3.575178 5.035278 16 H 1.081143 3.194792 3.575974 2.239084 3.859599 11 12 13 14 15 11 H 0.000000 12 H 2.478758 0.000000 13 H 4.288982 5.171706 0.000000 14 H 4.164873 4.810020 3.182298 0.000000 15 H 4.401525 3.286685 4.884134 3.099712 0.000000 16 H 3.097158 1.804684 3.851855 3.980549 2.670781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823364 2.6637137 1.8766439 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 137.1161931080 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.737573567965E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-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 -0.002231440 0.000000911 -0.000571033 2 6 -0.002231414 -0.000011187 -0.000571378 3 6 0.001367308 0.000009514 0.000422344 4 6 0.000922167 -0.000001774 0.000145828 5 6 0.000922363 0.000005923 0.000145855 6 6 0.001368136 -0.000003117 0.000422421 7 1 -0.000144905 -0.000003110 -0.000021183 8 1 -0.000230767 0.000001617 -0.000070754 9 1 0.000123873 0.000000979 0.000043101 10 1 0.000058180 0.000000565 0.000002365 11 1 0.000058191 -0.000000319 0.000002362 12 1 0.000135076 -0.000001833 0.000049455 13 1 0.000134966 0.000002461 0.000049452 14 1 -0.000144930 0.000002457 -0.000021246 15 1 -0.000230763 -0.000002703 -0.000070709 16 1 0.000123960 -0.000000385 0.000043121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231440 RMS 0.000589760 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394278 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00910 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931996 0.659711 -0.404777 2 6 0 -1.928758 -0.668109 -0.405448 3 6 0 0.716594 -1.505127 0.650214 4 6 0 1.311741 -0.731201 -0.261629 5 6 0 1.308374 0.736879 -0.261777 6 6 0 0.709924 1.508251 0.650067 7 1 0 -1.545582 1.255748 -1.220636 8 1 0 -2.308452 -1.267672 0.409847 9 1 0 0.168622 -1.118934 1.498381 10 1 0 1.853970 -1.180464 -1.099312 11 1 0 1.848325 1.188454 -1.099688 12 1 0 0.724179 2.587346 0.610229 13 1 0 0.735803 -2.584154 0.610592 14 1 0 -1.539434 -1.261431 -1.221903 15 1 0 -2.314607 1.256589 0.411123 16 1 0 0.163949 1.119720 1.498455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327824 0.000000 3 C 3.579743 2.968654 0.000000 4 C 3.532274 3.244302 1.335896 0.000000 5 C 3.244442 3.531807 2.491691 1.468084 0.000000 6 C 2.968578 3.579567 3.013386 2.491690 1.335896 7 H 1.081759 2.124284 4.029882 3.609979 3.055110 8 H 2.126061 1.080902 3.043857 3.720817 4.189360 9 H 3.346368 2.868241 1.081114 2.134172 2.800220 10 H 4.266399 3.879818 2.111841 1.094332 2.162254 11 H 3.879858 4.265578 3.405635 2.162254 1.094332 12 H 3.435300 4.320610 4.092676 3.481109 2.127418 13 H 4.320970 3.435615 1.079925 2.127418 3.481110 14 H 2.124284 1.081759 2.941747 3.054909 3.609030 15 H 1.080901 2.126060 4.107605 4.189785 3.721409 16 H 2.868255 3.346730 2.813317 2.800219 2.134172 6 7 8 9 10 6 C 0.000000 7 H 2.941189 0.000000 8 H 4.107804 3.099693 0.000000 9 H 2.813315 3.996330 2.709783 0.000000 10 H 3.405636 4.184112 4.428422 3.097126 0.000000 11 H 2.111841 3.396727 5.058661 3.859456 2.368924 12 H 1.079925 3.205782 4.908989 3.851489 4.288980 13 H 4.092677 4.827313 3.322787 1.804642 2.478793 14 H 4.029270 2.517186 1.803895 3.215230 3.396583 15 H 3.044374 1.803895 2.524269 3.604394 5.059414 16 H 1.081113 3.214724 3.605201 2.238658 3.859457 11 12 13 14 15 11 H 0.000000 12 H 2.478794 0.000000 13 H 4.288978 5.171513 0.000000 14 H 4.182557 4.826359 3.206921 0.000000 15 H 4.429130 3.323369 4.908777 3.099692 0.000000 16 H 3.097127 1.804641 3.851493 3.996466 2.710030 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804127 2.6155332 1.8531725 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 136.8274554540 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.734512682673E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-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 -0.001906926 0.000003307 -0.000458914 2 6 -0.001906895 -0.000012080 -0.000459223 3 6 0.001124657 0.000019700 0.000323809 4 6 0.000838125 0.000000509 0.000133970 5 6 0.000838240 0.000003261 0.000133940 6 6 0.001125439 -0.000014437 0.000323889 7 1 -0.000119670 -0.000004059 -0.000010242 8 1 -0.000203388 0.000002609 -0.000064206 9 1 0.000100671 0.000002843 0.000032300 10 1 0.000058144 -0.000000100 0.000005554 11 1 0.000058129 0.000000347 0.000005537 12 1 0.000107931 -0.000002262 0.000037857 13 1 0.000107841 0.000002766 0.000037860 14 1 -0.000119694 0.000003517 -0.000010296 15 1 -0.000203376 -0.000003560 -0.000064165 16 1 0.000100773 -0.000002359 0.000032330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906926 RMS 0.000501089 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829406 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27039 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952487 0.659633 -0.409525 2 6 0 -1.949249 -0.668126 -0.410200 3 6 0 0.728444 -1.504877 0.653513 4 6 0 1.320968 -0.731199 -0.260136 5 6 0 1.317603 0.736918 -0.260285 6 6 0 0.721782 1.508057 0.653368 7 1 0 -1.559610 1.255760 -1.222237 8 1 0 -2.334853 -1.267679 0.402344 9 1 0 0.180670 -1.118515 1.501705 10 1 0 1.861990 -1.180517 -1.098573 11 1 0 1.856341 1.188542 -1.098953 12 1 0 0.737497 2.587183 0.614763 13 1 0 0.749110 -2.583928 0.615127 14 1 0 -1.553464 -1.261505 -1.223511 15 1 0 -2.341008 1.256471 0.403626 16 1 0 0.176012 1.119359 1.501784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327764 0.000000 3 C 3.605904 3.000279 0.000000 4 C 3.559809 3.274266 1.335821 0.000000 5 C 3.274405 3.559346 2.491543 1.468121 0.000000 6 C 3.000213 3.605739 3.012942 2.491542 1.335821 7 H 1.081767 2.124279 4.046572 3.629239 3.077807 8 H 2.125998 1.080917 3.082716 3.753895 4.218759 9 H 3.371197 2.897376 1.081093 2.134099 2.799975 10 H 4.290824 3.906653 2.111858 1.094334 2.162323 11 H 3.906690 4.290002 3.405554 2.162323 1.094334 12 H 3.464192 4.343523 4.092254 3.481027 2.127372 13 H 4.343872 3.464496 1.079931 2.127372 3.481027 14 H 2.124279 1.081767 2.964718 3.077609 3.628295 15 H 1.080916 2.125997 4.136306 4.219181 3.754484 16 H 2.897405 3.371575 2.812715 2.799974 2.134099 6 7 8 9 10 6 C 0.000000 7 H 2.964169 0.000000 8 H 4.136513 3.099679 0.000000 9 H 2.812713 4.010688 2.749310 0.000000 10 H 3.405554 4.202152 4.458009 3.097116 0.000000 11 H 2.111858 3.418836 5.084587 3.859250 2.369065 12 H 1.079931 3.228615 4.934006 3.850833 4.289006 13 H 4.092255 4.842447 3.359854 1.804600 2.478877 14 H 4.045972 2.517273 1.803888 3.233337 3.418697 15 H 3.083238 1.803889 2.524158 3.633896 5.085342 16 H 1.081093 3.232844 3.634716 2.237879 3.859250 11 12 13 14 15 11 H 0.000000 12 H 2.478878 0.000000 13 H 4.289004 5.171124 0.000000 14 H 4.200597 4.841503 3.229743 0.000000 15 H 4.458711 3.360441 4.933785 3.099678 0.000000 16 H 3.097116 1.804599 3.850836 4.010839 2.749571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794336 2.5684201 1.8298666 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 136.5434687897 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.731912755155E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-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 -0.001626306 0.000006190 -0.000364417 2 6 -0.001626264 -0.000013665 -0.000364693 3 6 0.000921023 0.000019674 0.000241176 4 6 0.000757480 0.000002131 0.000123766 5 6 0.000757518 0.000001274 0.000123686 6 6 0.000921730 -0.000015362 0.000241261 7 1 -0.000097460 -0.000005493 0.000000827 8 1 -0.000179397 0.000004092 -0.000060292 9 1 0.000080209 0.000003002 0.000022896 10 1 0.000057543 -0.000000327 0.000008041 11 1 0.000057507 0.000000572 0.000008011 12 1 0.000086518 -0.000002017 0.000028135 13 1 0.000086446 0.000002422 0.000028142 14 1 -0.000097488 0.000005045 0.000000781 15 1 -0.000179376 -0.000004924 -0.000060256 16 1 0.000080317 -0.000002614 0.000022935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626306 RMS 0.000425164 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003979413 at pt 13 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53167 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973047 0.659560 -0.413934 2 6 0 -1.969810 -0.668148 -0.414611 3 6 0 0.739862 -1.504607 0.656341 4 6 0 1.330756 -0.731192 -0.258494 5 6 0 1.327390 0.736955 -0.258644 6 6 0 0.733210 1.507839 0.656197 7 1 0 -1.572544 1.255764 -1.222878 8 1 0 -2.362665 -1.267691 0.394486 9 1 0 0.191817 -1.118062 1.504257 10 1 0 1.871248 -1.180581 -1.097234 11 1 0 1.865592 1.188645 -1.097621 12 1 0 0.750098 2.586992 0.618659 13 1 0 0.761702 -2.583678 0.619024 14 1 0 -1.566400 -1.261565 -1.224159 15 1 0 -2.368821 1.256353 0.395774 16 1 0 0.187176 1.118960 1.504343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327712 0.000000 3 C 3.631664 3.031324 0.000000 4 C 3.587962 3.304858 1.335757 0.000000 5 C 3.304995 3.587502 2.491382 1.468150 0.000000 6 C 3.031268 3.631510 3.012453 2.491381 1.335757 7 H 1.081782 2.124276 4.061814 3.647901 3.099763 8 H 2.125945 1.080937 3.122559 3.788875 4.249905 9 H 3.395001 2.925254 1.081079 2.134043 2.799720 10 H 4.316436 3.934753 2.111883 1.094334 2.162396 11 H 3.934782 4.315610 3.405474 2.162396 1.094334 12 H 3.492386 4.365945 4.091785 3.480934 2.127338 13 H 4.366285 3.492680 1.079937 2.127337 3.480934 14 H 2.124277 1.081782 2.985665 3.099568 3.646961 15 H 1.080937 2.125944 4.165898 4.250326 3.789461 16 H 2.925303 3.395398 2.812059 2.799720 2.134043 6 7 8 9 10 6 C 0.000000 7 H 2.985124 0.000000 8 H 4.166114 3.099674 0.000000 9 H 2.812058 4.023094 2.789151 0.000000 10 H 3.405474 4.220339 4.489859 3.097120 0.000000 11 H 2.111883 3.441072 5.112546 3.859039 2.369232 12 H 1.079937 3.249322 4.959650 3.850114 4.289041 13 H 4.091785 4.856194 3.397633 1.804560 2.478975 14 H 4.061225 2.517337 1.803909 3.249027 3.440943 15 H 3.123085 1.803910 2.524052 3.663802 5.113306 16 H 1.081079 3.248548 3.664639 2.237027 3.859040 11 12 13 14 15 11 H 0.000000 12 H 2.478975 0.000000 13 H 4.289040 5.170683 0.000000 14 H 4.218781 4.855258 3.250441 0.000000 15 H 4.490553 3.398225 4.959420 3.099673 0.000000 16 H 3.097120 1.804559 3.850117 4.023265 2.789431 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793020 2.5224635 1.8067291 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 136.2644680922 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.729705060818E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-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 -0.001384679 0.000010072 -0.000285031 2 6 -0.001384622 -0.000016429 -0.000285278 3 6 0.000750467 0.000015305 0.000172520 4 6 0.000682072 0.000003124 0.000114426 5 6 0.000682032 -0.000000061 0.000114294 6 6 0.000751101 -0.000011790 0.000172618 7 1 -0.000078366 -0.000007720 0.000012781 8 1 -0.000158188 0.000006394 -0.000059484 9 1 0.000062524 0.000002379 0.000014753 10 1 0.000056397 -0.000000314 0.000010014 11 1 0.000056343 0.000000556 0.000009969 12 1 0.000069447 -0.000001511 0.000020157 13 1 0.000069394 0.000001838 0.000020167 14 1 -0.000078402 0.000007350 0.000012742 15 1 -0.000158155 -0.000007118 -0.000059452 16 1 0.000062636 -0.000002075 0.000014803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384679 RMS 0.000360456 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006564311 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79293 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.993628 0.659491 -0.417951 2 6 0 -1.990391 -0.668173 -0.418632 3 6 0 0.750796 -1.504358 0.658639 4 6 0 1.341102 -0.731179 -0.256694 5 6 0 1.337735 0.736989 -0.256847 6 6 0 0.744154 1.507642 0.658497 7 1 0 -1.583954 1.255758 -1.222277 8 1 0 -2.392187 -1.267712 0.386102 9 1 0 0.201859 -1.117658 1.505897 10 1 0 1.881851 -1.180634 -1.095234 11 1 0 1.876184 1.188744 -1.095632 12 1 0 0.762017 2.586817 0.621866 13 1 0 0.773614 -2.583447 0.622233 14 1 0 -1.577811 -1.261610 -1.223566 15 1 0 -2.398343 1.256235 0.387396 16 1 0 0.197240 1.118607 1.505994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327667 0.000000 3 C 3.656932 3.061671 0.000000 4 C 3.616683 3.336022 1.335702 0.000000 5 C 3.336157 3.616224 2.491234 1.468172 0.000000 6 C 3.061626 3.656790 3.012008 2.491234 1.335702 7 H 1.081808 2.124276 4.075187 3.665546 3.120488 8 H 2.125902 1.080964 3.163641 3.826030 4.283051 9 H 3.417545 2.951578 1.081071 2.134003 2.799500 10 H 4.343284 3.964173 2.111908 1.094335 2.162460 11 H 3.964190 4.342449 3.405402 2.162460 1.094335 12 H 3.519856 4.387863 4.091355 3.480848 2.127310 13 H 4.388195 3.520142 1.079944 2.127310 3.480849 14 H 2.124276 1.081808 3.004003 3.120296 3.664608 15 H 1.080964 2.125901 4.196609 4.283471 3.826610 16 H 2.951653 3.417967 2.811473 2.799500 2.134003 6 7 8 9 10 6 C 0.000000 7 H 3.003472 0.000000 8 H 4.196835 3.099681 0.000000 9 H 2.811472 4.033010 2.829405 0.000000 10 H 3.405402 4.238391 4.524306 3.097132 0.000000 11 H 2.111908 3.463103 5.142830 3.858861 2.369385 12 H 1.079944 3.267440 4.986179 3.849471 4.289073 13 H 4.091356 4.868248 3.436454 1.804523 2.479066 14 H 4.074609 2.517377 1.803961 3.261582 3.462988 15 H 3.164172 1.803962 2.523955 3.694248 5.143597 16 H 1.081071 3.261124 3.695106 2.236270 3.858862 11 12 13 14 15 11 H 0.000000 12 H 2.479066 0.000000 13 H 4.289072 5.170277 0.000000 14 H 4.236824 4.867320 3.268550 0.000000 15 H 4.524987 3.437048 4.985942 3.099681 0.000000 16 H 3.097132 1.804522 3.849473 4.033204 2.829709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800052 2.4777704 1.7837958 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 135.9911678486 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.727828744150E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-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 -0.001177627 0.000015727 -0.000218492 2 6 -0.001177543 -0.000021127 -0.000218713 3 6 0.000607996 0.000010409 0.000115827 4 6 0.000612990 0.000003439 0.000105603 5 6 0.000612873 -0.000000694 0.000105421 6 6 0.000608567 -0.000007555 0.000115941 7 1 -0.000062709 -0.000011237 0.000026725 8 1 -0.000138918 0.000010025 -0.000062619 9 1 0.000047548 0.000001550 0.000007619 10 1 0.000054751 -0.000000174 0.000011712 11 1 0.000054677 0.000000410 0.000011648 12 1 0.000055698 -0.000001017 0.000013762 13 1 0.000055661 0.000001281 0.000013778 14 1 -0.000062761 0.000010926 0.000026695 15 1 -0.000138868 -0.000010645 -0.000062594 16 1 0.000047665 -0.000001319 0.000007686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177627 RMS 0.000305643 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011456673 at pt 13 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05418 # 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 -2.014155 0.659424 -0.421517 2 6 0 -2.010917 -0.668200 -0.422202 3 6 0 0.761172 -1.504150 0.660350 4 6 0 1.352000 -0.731164 -0.254740 5 6 0 1.348630 0.737022 -0.254897 6 6 0 0.754540 1.507483 0.660210 7 1 0 -1.593302 1.255743 -1.220068 8 1 0 -2.423776 -1.267743 0.376960 9 1 0 0.210580 -1.117338 1.506481 10 1 0 1.893901 -1.180668 -1.092514 11 1 0 1.888214 1.188830 -1.092927 12 1 0 0.773242 2.586676 0.624344 13 1 0 0.784833 -2.583254 0.624715 14 1 0 -1.587159 -1.261637 -1.221364 15 1 0 -2.429931 1.256120 0.378261 16 1 0 0.205989 1.118330 1.506593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327629 0.000000 3 C 3.681565 3.091150 0.000000 4 C 3.645895 3.367673 1.335655 0.000000 5 C 3.367804 3.645435 2.491111 1.468189 0.000000 6 C 3.091117 3.681435 3.011640 2.491110 1.335655 7 H 1.081849 2.124277 4.086139 3.681639 3.139361 8 H 2.125871 1.081001 3.206258 3.865675 4.318491 9 H 3.438532 2.976003 1.081070 2.133980 2.799332 10 H 4.371393 3.994941 2.111930 1.094338 2.162512 11 H 3.994939 4.370544 3.405340 2.162512 1.094338 12 H 3.546507 4.409198 4.091002 3.480777 2.127289 13 H 4.409523 3.546785 1.079951 2.127289 3.480777 14 H 2.124278 1.081849 3.018993 3.139176 3.680700 15 H 1.081000 2.125870 4.228688 4.318911 3.866248 16 H 2.976112 3.438984 2.811006 2.799332 2.133980 6 7 8 9 10 6 C 0.000000 7 H 3.018473 0.000000 8 H 4.228924 3.099705 0.000000 9 H 2.811005 4.039750 2.870239 0.000000 10 H 3.405340 4.255932 4.561718 3.097152 0.000000 11 H 2.111930 3.484479 5.175768 3.858729 2.369505 12 H 1.079951 3.282343 5.013848 3.848958 4.289098 13 H 4.091002 4.878181 3.476654 1.804490 2.479144 14 H 4.085572 2.517388 1.804052 3.270142 3.484385 15 H 3.206795 1.804053 2.523871 3.725384 5.176548 16 H 1.081069 3.269712 3.726269 2.235673 3.858730 11 12 13 14 15 11 H 0.000000 12 H 2.479144 0.000000 13 H 4.289098 5.169943 0.000000 14 H 4.254351 4.877258 3.283448 0.000000 15 H 4.562379 3.477249 5.013606 3.099704 0.000000 16 H 3.097152 1.804489 3.848959 4.039972 2.870574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816125 2.4344825 1.7611392 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 135.7248623080 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000363 -0.000001 -0.000040 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=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.726229613514E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-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 -0.001001241 0.000024326 -0.000162797 2 6 -0.001001116 -0.000028912 -0.000162998 3 6 0.000489527 0.000006950 0.000068983 4 6 0.000550721 0.000002948 0.000097435 5 6 0.000550514 -0.000000494 0.000097193 6 6 0.000490058 -0.000004640 0.000069123 7 1 -0.000051198 -0.000016814 0.000044275 8 1 -0.000120389 0.000015771 -0.000071068 9 1 0.000035172 0.000000765 0.000001175 10 1 0.000052634 0.000000062 0.000013409 11 1 0.000052542 0.000000170 0.000013319 12 1 0.000044544 -0.000000673 0.000008730 13 1 0.000044524 0.000000886 0.000008751 14 1 -0.000051275 0.000016538 0.000044253 15 1 -0.000120311 -0.000016286 -0.000071053 16 1 0.000035294 -0.000000596 0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001241 RMS 0.000259636 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020488022 at pt 13 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31541 # 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 -2.034513 0.659361 -0.424558 2 6 0 -2.031276 -0.668231 -0.425246 3 6 0 0.770892 -1.503983 0.661409 4 6 0 1.363430 -0.731144 -0.252643 5 6 0 1.360053 0.737053 -0.252806 6 6 0 0.764272 1.507361 0.661273 7 1 0 -1.599947 1.255718 -1.215787 8 1 0 -2.457820 -1.267788 0.366753 9 1 0 0.217760 -1.117100 1.505854 10 1 0 1.907473 -1.180683 -1.089017 11 1 0 1.901756 1.188903 -1.089453 12 1 0 0.783719 2.586572 0.626064 13 1 0 0.795307 -2.583100 0.626440 14 1 0 -1.593805 -1.261641 -1.217090 15 1 0 -2.463976 1.256008 0.368061 16 1 0 0.213206 1.118128 1.505989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327596 0.000000 3 C 3.705358 3.119527 0.000000 4 C 3.675469 3.399673 1.335616 0.000000 5 C 3.399796 3.675006 2.491012 1.468202 0.000000 6 C 3.119508 3.705241 3.011351 2.491012 1.335616 7 H 1.081911 2.124283 4.093982 3.695520 3.155621 8 H 2.125856 1.081051 3.250722 3.908143 4.356535 9 H 3.457606 2.998132 1.081075 2.133971 2.799215 10 H 4.400741 4.027027 2.111949 1.094344 2.162551 11 H 4.026998 4.399870 3.405291 2.162551 1.094344 12 H 3.572168 4.429807 4.090727 3.480722 2.127273 13 H 4.430128 3.572442 1.079960 2.127273 3.480723 14 H 2.124283 1.081911 3.029733 3.155443 3.694577 15 H 1.081050 2.125855 4.262390 4.356957 3.908706 16 H 2.998286 3.458098 2.810657 2.799215 2.133972 6 7 8 9 10 6 C 0.000000 7 H 3.029226 0.000000 8 H 4.262637 3.099751 0.000000 9 H 2.810656 4.042481 2.911870 0.000000 10 H 3.405290 4.272484 4.602460 3.097181 0.000000 11 H 2.111949 3.504618 5.211695 3.858642 2.369593 12 H 1.079960 3.293243 5.042906 3.848574 4.289117 13 H 4.090727 4.885444 3.518568 1.804463 2.479210 14 H 4.093427 2.517367 1.804194 3.273696 3.504555 15 H 3.251267 1.804194 2.523803 3.757382 5.212495 16 H 1.081074 3.273303 3.758301 2.235232 3.858643 11 12 13 14 15 11 H 0.000000 12 H 2.479210 0.000000 13 H 4.289117 5.169684 0.000000 14 H 4.270879 4.884524 3.294346 0.000000 15 H 4.603093 3.519160 5.042661 3.099750 0.000000 16 H 3.097181 1.804462 3.848575 4.042739 2.912249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842561 2.3927975 1.7388731 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 135.4674972612 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.724858959322E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-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 -0.000852136 0.000037573 -0.000116222 2 6 -0.000851948 -0.000041471 -0.000116409 3 6 0.000391770 0.000005638 0.000029916 4 6 0.000495325 0.000001499 0.000090360 5 6 0.000495022 0.000000684 0.000090045 6 6 0.000392280 -0.000003768 0.000030093 7 1 -0.000045116 -0.000025580 0.000067648 8 1 -0.000100869 0.000024779 -0.000086838 9 1 0.000025276 0.000000058 -0.000004918 10 1 0.000050064 0.000000416 0.000015400 11 1 0.000049962 -0.000000187 0.000015272 12 1 0.000035483 -0.000000516 0.000004803 13 1 0.000035475 0.000000690 0.000004830 14 1 -0.000045235 0.000025304 0.000067639 15 1 -0.000100749 -0.000025176 -0.000086832 16 1 0.000025396 0.000000056 -0.000004788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852136 RMS 0.000221669 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036667749 at pt 18 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57660 # 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 -2.054542 0.659301 -0.426994 2 6 0 -2.051305 -0.668262 -0.427686 3 6 0 0.779843 -1.503850 0.661752 4 6 0 1.375338 -0.731122 -0.250422 5 6 0 1.371952 0.737085 -0.250593 6 6 0 0.773236 1.507271 0.661621 7 1 0 -1.603182 1.255680 -1.208873 8 1 0 -2.494680 -1.267847 0.355090 9 1 0 0.223182 -1.116927 1.503873 10 1 0 1.922594 -1.180679 -1.084699 11 1 0 1.916834 1.188965 -1.085168 12 1 0 0.793363 2.586497 0.626993 13 1 0 0.804952 -2.582980 0.627378 14 1 0 -1.597041 -1.261619 -1.210183 15 1 0 -2.500836 1.255899 0.356405 16 1 0 0.218676 1.117984 1.504038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327567 0.000000 3 C 3.728047 3.146504 0.000000 4 C 3.705204 3.431801 1.335584 0.000000 5 C 3.431914 3.704734 2.490935 1.468211 0.000000 6 C 3.146501 3.727944 3.011129 2.490935 1.335584 7 H 1.082002 2.124293 4.097933 3.706427 3.168385 8 H 2.125859 1.081121 3.297309 3.953702 4.397437 9 H 3.474372 3.017534 1.081087 2.133978 2.799141 10 H 4.431221 4.060309 2.111968 1.094353 2.162581 11 H 4.060242 4.430317 3.405251 2.162581 1.094353 12 H 3.596601 4.449488 4.090517 3.480682 2.127263 13 H 4.449808 3.596875 1.079969 2.127263 3.480683 14 H 2.124294 1.082002 3.035193 3.168218 3.705475 15 H 1.081120 2.125858 4.297942 4.397865 3.954251 16 H 3.017747 3.474917 2.810403 2.799141 2.133978 6 7 8 9 10 6 C 0.000000 7 H 3.034701 0.000000 8 H 4.298200 3.099829 0.000000 9 H 2.810403 4.040280 2.954531 0.000000 10 H 3.405251 4.287466 4.646816 3.097220 0.000000 11 H 2.111968 3.522821 5.250879 3.858593 2.369652 12 H 1.079969 3.299228 5.073572 3.848295 4.289134 13 H 4.090517 4.889401 3.562483 1.804441 2.479269 14 H 4.097391 2.517307 1.804404 3.271123 3.522801 15 H 3.297862 1.804404 2.523754 3.790417 5.251707 16 H 1.081086 3.270782 3.791382 2.234916 3.858594 11 12 13 14 15 11 H 0.000000 12 H 2.479270 0.000000 13 H 4.289134 5.169489 0.000000 14 H 4.285826 4.888481 3.300333 0.000000 15 H 4.647410 3.563069 5.073327 3.099828 0.000000 16 H 3.097220 1.804440 3.848296 4.040585 2.954967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881036 2.3529841 1.7171559 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 135.2217026452 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.723672464830E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-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 -0.000727413 0.000057631 -0.000077323 2 6 -0.000727132 -0.000060956 -0.000077506 3 6 0.000312077 0.000006558 -0.000003212 4 6 0.000446640 -0.000001085 0.000084895 5 6 0.000446233 0.000003013 0.000084489 6 6 0.000312591 -0.000005031 -0.000002982 7 1 -0.000046458 -0.000038977 0.000099490 8 1 -0.000077972 0.000038512 -0.000112391 9 1 0.000017738 -0.000000634 -0.000010975 10 1 0.000047039 0.000000931 0.000017943 11 1 0.000046929 -0.000000700 0.000017760 12 1 0.000028149 -0.000000540 0.000001734 13 1 0.000028152 0.000000683 0.000001770 14 1 -0.000046642 0.000038657 0.000099497 15 1 -0.000077787 -0.000038763 -0.000112401 16 1 0.000017856 0.000000701 -0.000010788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727413 RMS 0.000191490 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064409588 at pt 18 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83776 # 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 -2.074031 0.659244 -0.428751 2 6 0 -2.070794 -0.668295 -0.429446 3 6 0 0.787902 -1.503745 0.661327 4 6 0 1.387627 -0.731099 -0.248103 5 6 0 1.384227 0.737116 -0.248287 6 6 0 0.781310 1.507205 0.661203 7 1 0 -1.602345 1.255629 -1.198713 8 1 0 -2.534575 -1.267923 0.341516 9 1 0 0.226673 -1.116805 1.500429 10 1 0 1.939199 -1.180662 -1.079544 11 1 0 1.933378 1.189021 -1.080060 12 1 0 0.802075 2.586444 0.627110 13 1 0 0.813669 -2.582886 0.627506 14 1 0 -1.596205 -1.261566 -1.200029 15 1 0 -2.540730 1.255794 0.342837 16 1 0 0.222231 1.117881 1.500637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327543 0.000000 3 C 3.749328 3.171736 0.000000 4 C 3.734804 3.463742 1.335559 0.000000 5 C 3.463839 3.734323 2.490875 1.468218 0.000000 6 C 3.171752 3.749242 3.010957 2.490875 1.335559 7 H 1.082129 2.124311 4.097216 3.713581 3.176756 8 H 2.125884 1.081216 3.346154 4.002437 4.441290 9 H 3.488456 3.033799 1.081107 2.133998 2.799100 10 H 4.462600 4.094532 2.111990 1.094364 2.162604 11 H 4.094410 4.461649 3.405222 2.162604 1.094364 12 H 3.619521 4.467999 4.090358 3.480655 2.127260 13 H 4.468322 3.619798 1.079978 2.127260 3.480655 14 H 2.124312 1.082129 3.034348 3.176604 3.712616 15 H 1.081216 2.125883 4.335469 4.441728 4.002967 16 H 3.034090 3.489070 2.810222 2.799100 2.133998 6 7 8 9 10 6 C 0.000000 7 H 3.033874 0.000000 8 H 4.335738 3.099947 0.000000 9 H 2.810222 4.032259 2.998401 0.000000 10 H 3.405222 4.300262 4.694856 3.097271 0.000000 11 H 2.111989 3.538340 5.293397 3.858575 2.369690 12 H 1.079978 3.299384 5.105972 3.848094 4.289150 13 H 4.090357 4.889417 3.608554 1.804426 2.479328 14 H 4.096688 2.517203 1.804699 3.261336 3.538381 15 H 3.346717 1.804700 2.523725 3.824626 5.294266 16 H 1.081106 3.261064 3.825650 2.234690 3.858576 11 12 13 14 15 11 H 0.000000 12 H 2.479328 0.000000 13 H 4.289150 5.169344 0.000000 14 H 4.298572 4.888494 3.300495 0.000000 15 H 4.695395 3.609126 5.105732 3.099946 0.000000 16 H 3.097270 1.804424 3.848095 4.032626 2.998912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933207 2.3153744 1.6961868 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 134.9906741316 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.722629456882E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-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 -0.000624567 0.000086581 -0.000044951 2 6 -0.000624152 -0.000089434 -0.000045140 3 6 0.000248252 0.000009498 -0.000031800 4 6 0.000404413 -0.000004830 0.000081389 5 6 0.000403882 0.000006507 0.000080856 6 6 0.000248800 -0.000008218 -0.000031490 7 1 -0.000057748 -0.000058407 0.000141996 8 1 -0.000048830 0.000058377 -0.000149781 9 1 0.000012410 -0.000001376 -0.000017171 10 1 0.000043582 0.000001634 0.000021179 11 1 0.000043475 -0.000001393 0.000020910 12 1 0.000022266 -0.000000712 -0.000000681 13 1 0.000022279 0.000000836 -0.000000631 14 1 -0.000058024 0.000057981 0.000142023 15 1 -0.000048551 -0.000058440 -0.000149812 16 1 0.000012512 0.000001395 -0.000016894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624567 RMS 0.000169657 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106089449 at pt 27 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09888 # 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 -2.092741 0.659191 -0.429779 2 6 0 -2.089504 -0.668327 -0.430478 3 6 0 0.794972 -1.503663 0.660116 4 6 0 1.400145 -0.731073 -0.245720 5 6 0 1.396724 0.737147 -0.245920 6 6 0 0.788399 1.507155 0.660001 7 1 0 -1.597011 1.255562 -1.184736 8 1 0 -2.577433 -1.268014 0.325562 9 1 0 0.228162 -1.116719 1.495493 10 1 0 1.957098 -1.180634 -1.073585 11 1 0 1.951192 1.189071 -1.074166 12 1 0 0.809772 2.586409 0.626415 13 1 0 0.821378 -2.582814 0.626826 14 1 0 -1.590872 -1.261479 -1.186059 15 1 0 -2.583587 1.255695 0.326889 16 1 0 0.223806 1.117806 1.495761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327522 0.000000 3 C 3.768911 3.194899 0.000000 4 C 3.763903 3.495100 1.335540 0.000000 5 C 3.495175 3.763403 2.490829 1.468224 0.000000 6 C 3.194938 3.768845 3.010825 2.490829 1.335539 7 H 1.082296 2.124336 4.091257 3.716372 3.180029 8 H 2.125932 1.081340 3.397142 4.054108 4.487893 9 H 3.499589 3.046637 1.081136 2.134031 2.799085 10 H 4.494512 4.129290 2.112014 1.094378 2.162622 11 H 4.129091 4.493494 3.405201 2.162621 1.094377 12 H 3.640645 4.485101 4.090237 3.480639 2.127264 13 H 4.485432 3.640932 1.079988 2.127264 3.480639 14 H 2.124336 1.082296 3.026428 3.179898 3.715387 15 H 1.081339 2.125931 4.374901 4.488346 4.054613 16 H 3.047035 3.500296 2.810094 2.799085 2.134031 6 7 8 9 10 6 C 0.000000 7 H 3.025976 0.000000 8 H 4.375184 3.100107 0.000000 9 H 2.810094 4.017786 3.043517 0.000000 10 H 3.405201 4.310348 4.746285 3.097333 0.000000 11 H 2.112013 3.550548 5.339003 3.858581 2.369713 12 H 1.079988 3.293027 5.140063 3.847951 4.289169 13 H 4.090237 4.885028 3.656689 1.804417 2.479389 14 H 4.090746 2.517049 1.805087 3.243541 3.550673 15 H 3.397718 1.805088 2.523717 3.860041 5.339930 16 H 1.081134 3.243365 3.861145 2.234529 3.858583 11 12 13 14 15 11 H 0.000000 12 H 2.479389 0.000000 13 H 4.289169 5.169236 0.000000 14 H 4.308588 4.884096 3.294151 0.000000 15 H 4.746748 3.657240 5.139835 3.100106 0.000000 16 H 3.097331 1.804415 3.847951 4.018234 3.044131 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000258 2.2803067 1.6761804 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 134.7777068948 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.721692872944E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-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 -0.000541309 0.000125105 -0.000018260 2 6 -0.000540712 -0.000127578 -0.000018467 3 6 0.000198365 0.000013969 -0.000056592 4 6 0.000368337 -0.000009519 0.000079807 5 6 0.000367664 0.000010941 0.000079107 6 6 0.000198966 -0.000012843 -0.000056173 7 1 -0.000081121 -0.000084322 0.000195065 8 1 -0.000010996 0.000084829 -0.000198811 9 1 0.000009031 -0.000002174 -0.000023411 10 1 0.000039806 0.000002494 0.000024998 11 1 0.000039715 -0.000002232 0.000024601 12 1 0.000017623 -0.000000990 -0.000002589 13 1 0.000017643 0.000001100 -0.000002523 14 1 -0.000081524 0.000083720 0.000195120 15 1 -0.000010592 -0.000084647 -0.000198868 16 1 0.000009105 0.000002146 -0.000023005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541309 RMS 0.000157504 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169560579 at pt 187 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.35997 # 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 -2.110468 0.659142 -0.430083 2 6 0 -2.107232 -0.668358 -0.430785 3 6 0 0.801019 -1.503598 0.658154 4 6 0 1.412706 -0.731048 -0.243308 5 6 0 1.409257 0.737177 -0.243530 6 6 0 0.794469 1.507119 0.658052 7 1 0 -1.587217 1.255477 -1.166557 8 1 0 -2.622798 -1.268120 0.306836 9 1 0 0.227741 -1.116664 1.489156 10 1 0 1.975976 -1.180598 -1.066915 11 1 0 1.969952 1.189118 -1.067584 12 1 0 0.816428 2.586387 0.624957 13 1 0 0.828053 -2.582761 0.625389 14 1 0 -1.581079 -1.261358 -1.167886 15 1 0 -2.628951 1.255602 0.308169 16 1 0 0.223499 1.117751 1.489505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327504 0.000000 3 C 3.786616 3.215795 0.000000 4 C 3.792132 3.525484 1.335525 0.000000 5 C 3.525529 3.791607 2.490795 1.468229 0.000000 6 C 3.215861 3.786573 3.010724 2.490795 1.335525 7 H 1.082498 2.124364 4.079918 3.714594 3.177966 8 H 2.125998 1.081484 3.449840 4.108089 4.536693 9 H 3.507732 3.056019 1.081171 2.134075 2.799091 10 H 4.526502 4.164088 2.112040 1.094393 2.162636 11 H 4.163786 4.525391 3.405186 2.162635 1.094392 12 H 3.659795 4.500638 4.090148 3.480633 2.127274 13 H 4.500984 3.660101 1.079999 2.127274 3.480633 14 H 2.124364 1.082498 3.011228 3.177864 3.713581 15 H 1.081483 2.125998 4.415922 4.537168 4.108559 16 H 3.056558 3.508562 2.810008 2.799091 2.134074 6 7 8 9 10 6 C 0.000000 7 H 3.010805 0.000000 8 H 4.416222 3.100300 0.000000 9 H 2.810009 3.996741 3.089724 0.000000 10 H 3.405186 4.317491 4.800371 3.097404 0.000000 11 H 2.112039 3.559164 5.387059 3.858608 2.369724 12 H 1.079999 3.279992 5.175587 3.847854 4.289191 13 H 4.090148 4.876133 3.706498 1.804414 2.479451 14 H 4.079429 2.516843 1.805554 3.217551 3.559404 15 H 3.450432 1.805555 2.523730 3.896545 5.388068 16 H 1.081169 3.217504 3.897755 2.234419 3.858609 11 12 13 14 15 11 H 0.000000 12 H 2.479450 0.000000 13 H 4.289191 5.169161 0.000000 14 H 4.315636 4.875188 3.281137 0.000000 15 H 4.800732 3.707017 5.175377 3.100299 0.000000 16 H 3.097402 1.804411 3.847853 3.997298 3.090474 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082417 2.2480103 1.6573095 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 134.5852832075 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.720830235156E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-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 -0.000475397 0.000170890 0.000003299 2 6 -0.000474588 -0.000173063 0.000003063 3 6 0.000160548 0.000019128 -0.000077590 4 6 0.000338065 -0.000014563 0.000079646 5 6 0.000337216 0.000015718 0.000078713 6 6 0.000161231 -0.000018068 -0.000077015 7 1 -0.000116712 -0.000115161 0.000254356 8 1 0.000035987 0.000116288 -0.000255092 9 1 0.000007189 -0.000002963 -0.000029256 10 1 0.000035956 0.000003409 0.000028973 11 1 0.000035890 -0.000003110 0.000028395 12 1 0.000014038 -0.000001304 -0.000004089 13 1 0.000014071 0.000001408 -0.000003997 14 1 -0.000117264 0.000114316 0.000254442 15 1 0.000036540 -0.000115809 -0.000255181 16 1 0.000007228 0.000002884 -0.000028669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475397 RMS 0.000155804 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248271386 at pt 182 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62108 # 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 -2.127122 0.659096 -0.429735 2 6 0 -2.123887 -0.668388 -0.430440 3 6 0 0.806111 -1.503548 0.655542 4 6 0 1.425140 -0.731022 -0.240897 5 6 0 1.421651 0.737207 -0.241151 6 6 0 0.799590 1.507094 0.655459 7 1 0 -1.573580 1.255373 -1.144104 8 1 0 -2.669861 -1.268237 0.285117 9 1 0 0.225688 -1.116634 1.481632 10 1 0 1.995447 -1.180556 -1.059677 11 1 0 1.989263 1.189162 -1.060469 12 1 0 0.822110 2.586376 0.622837 13 1 0 0.833766 -2.582723 0.623299 14 1 0 -1.567445 -1.261203 -1.145438 15 1 0 -2.676012 1.255515 0.286456 16 1 0 0.221600 1.117715 1.482094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327488 0.000000 3 C 3.802462 3.234461 0.000000 4 C 3.819248 3.554637 1.335514 0.000000 5 C 3.554639 3.818687 2.490770 1.468234 0.000000 6 C 3.234562 3.802448 3.010649 2.490770 1.335513 7 H 1.082718 2.124385 4.063657 3.708622 3.170998 8 H 2.126074 1.081632 3.503565 4.163451 4.586854 9 H 3.513155 3.062262 1.081211 2.134125 2.799114 10 H 4.558149 4.198472 2.112066 1.094409 2.162647 11 H 4.198026 4.556910 3.405177 2.162647 1.094408 12 H 3.676995 4.514619 4.090087 3.480635 2.127288 13 H 4.514989 3.677329 1.080010 2.127287 3.480635 14 H 2.124386 1.082718 2.989319 3.170939 3.707570 15 H 1.081631 2.126073 4.458008 4.587361 4.163875 16 H 3.062992 3.514152 2.809958 2.799114 2.134123 6 7 8 9 10 6 C 0.000000 7 H 2.988934 0.000000 8 H 4.458329 3.100502 0.000000 9 H 2.809960 3.969670 3.136692 0.000000 10 H 3.405177 4.321902 4.856053 3.097480 0.000000 11 H 2.112064 3.564440 5.436621 3.858649 2.369727 12 H 1.080010 3.260825 5.212097 3.847796 4.289214 13 H 4.090086 4.863128 3.757345 1.804414 2.479512 14 H 4.063195 2.516584 1.806060 3.183979 3.564836 15 H 3.504178 1.806061 2.523761 3.933879 5.437743 16 H 1.081209 3.184107 3.935235 2.234353 3.858651 11 12 13 14 15 11 H 0.000000 12 H 2.479511 0.000000 13 H 4.289215 5.169112 0.000000 14 H 4.319917 4.862164 3.262002 0.000000 15 H 4.856274 3.757818 5.211917 3.100502 0.000000 16 H 3.097477 1.804411 3.847794 3.970373 3.137626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178673 2.2184766 1.6396343 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 134.4140048654 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.720015483263E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-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 -0.000424555 0.000218308 0.000019986 2 6 -0.000423532 -0.000220251 0.000019713 3 6 0.000133013 0.000023941 -0.000094182 4 6 0.000313080 -0.000019168 0.000080077 5 6 0.000312023 0.000020020 0.000078827 6 6 0.000133798 -0.000022849 -0.000093402 7 1 -0.000161412 -0.000147100 0.000311350 8 1 0.000089391 0.000148934 -0.000310103 9 1 0.000006415 -0.000003639 -0.000034052 10 1 0.000032326 0.000004234 0.000032464 11 1 0.000032313 -0.000003874 0.000031642 12 1 0.000011369 -0.000001578 -0.000005235 13 1 0.000011406 0.000001688 -0.000005112 14 1 -0.000162115 0.000145965 0.000311464 15 1 0.000090098 -0.000148125 -0.000310221 16 1 0.000006382 0.000003493 -0.000033217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424555 RMS 0.000162555 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333081615 at pt 86 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88223 # 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 -2.142778 0.659052 -0.428868 2 6 0 -2.139544 -0.668417 -0.429575 3 6 0 0.810424 -1.503513 0.652432 4 6 0 1.437339 -0.730998 -0.238506 5 6 0 1.433798 0.737237 -0.238801 6 6 0 0.803939 1.507079 0.652373 7 1 0 -1.557234 1.255251 -1.117659 8 1 0 -2.717641 -1.268362 0.260411 9 1 0 0.222440 -1.116629 1.473228 10 1 0 2.015145 -1.180511 -1.052043 11 1 0 2.008752 1.189204 -1.052997 12 1 0 0.826989 2.586376 0.620202 13 1 0 0.838688 -2.582699 0.620700 14 1 0 -1.551103 -1.261021 -1.118998 15 1 0 -2.723790 1.255437 0.261756 16 1 0 0.218549 1.117699 1.473838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327473 0.000000 3 C 3.816713 3.251221 0.000000 4 C 3.845221 3.582530 1.335504 0.000000 5 C 3.582476 3.844611 2.490753 1.468240 0.000000 6 C 3.251365 3.816738 3.010598 2.490753 1.335504 7 H 1.082935 2.124392 4.043489 3.699401 3.160222 8 H 2.126147 1.081763 3.557558 4.219187 4.637466 9 H 3.516429 3.066027 1.081254 2.134180 2.799152 10 H 4.589190 4.232157 2.112089 1.094424 2.162657 11 H 4.231525 4.587785 3.405172 2.162656 1.094423 12 H 3.692512 4.527254 4.090050 3.480643 2.127303 13 H 4.527658 3.692888 1.080023 2.127303 3.480643 14 H 2.124393 1.082935 2.962022 3.160218 3.698299 15 H 1.081763 2.126146 4.500567 4.638015 4.219552 16 H 3.067004 3.517641 2.809942 2.799152 2.134177 6 7 8 9 10 6 C 0.000000 7 H 2.961684 0.000000 8 H 4.500915 3.100684 0.000000 9 H 2.809944 3.937734 3.184027 0.000000 10 H 3.405172 4.324249 4.912181 3.097558 0.000000 11 H 2.112086 3.567184 5.486662 3.858703 2.369724 12 H 1.080023 3.236754 5.249082 3.847777 4.289237 13 H 4.090048 4.846875 3.808512 1.804418 2.479568 14 H 4.043063 2.516280 1.806554 3.144191 3.567784 15 H 3.558198 1.806554 2.523807 3.971729 5.487934 16 H 1.081250 3.144548 3.973274 2.234332 3.858705 11 12 13 14 15 11 H 0.000000 12 H 2.479566 0.000000 13 H 4.289238 5.169089 0.000000 14 H 4.322097 4.845886 3.237975 0.000000 15 H 4.912221 3.808925 5.248941 3.100684 0.000000 16 H 3.097553 1.804414 3.847774 3.938626 3.185196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286835 2.1913924 1.6230597 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 134.2619545072 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.719230954779E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-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 -0.000386525 0.000260350 0.000031844 2 6 -0.000385325 -0.000262121 0.000031529 3 6 0.000114201 0.000027529 -0.000105541 4 6 0.000292546 -0.000022631 0.000080255 5 6 0.000291253 0.000023172 0.000078626 6 6 0.000115109 -0.000026340 -0.000104513 7 1 -0.000209417 -0.000175360 0.000356426 8 1 0.000143875 0.000178005 -0.000354264 9 1 0.000006263 -0.000004095 -0.000037201 10 1 0.000029158 0.000004835 0.000034893 11 1 0.000029198 -0.000004403 0.000033786 12 1 0.000009499 -0.000001757 -0.000006034 13 1 0.000009546 0.000001876 -0.000005873 14 1 -0.000210255 0.000173927 0.000356556 15 1 0.000144716 -0.000176869 -0.000354404 16 1 0.000006158 0.000003882 -0.000036083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386525 RMS 0.000172987 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420097844 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142388 0.659054 -0.428804 2 6 0 -2.139154 -0.668417 -0.429511 3 6 0 0.810375 -1.503510 0.652484 4 6 0 1.436973 -0.730999 -0.238631 5 6 0 1.433433 0.737237 -0.238925 6 6 0 0.803888 1.507077 0.652426 7 1 0 -1.555884 1.255232 -1.115597 8 1 0 -2.718213 -1.268353 0.258464 9 1 0 0.222726 -1.116626 1.473470 10 1 0 2.014469 -1.180515 -1.052336 11 1 0 2.008082 1.189205 -1.053287 12 1 0 0.826912 2.586375 0.620243 13 1 0 0.838609 -2.582698 0.620741 14 1 0 -1.549752 -1.260998 -1.116936 15 1 0 -2.724362 1.255428 0.259809 16 1 0 0.218829 1.117697 1.474078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327475 0.000000 3 C 3.816370 3.250818 0.000000 4 C 3.844508 3.581764 1.335472 0.000000 5 C 3.581712 3.843899 2.490735 1.468241 0.000000 6 C 3.250960 3.816393 3.010594 2.490735 1.335472 7 H 1.082174 2.123992 4.041775 3.697482 3.157988 8 H 2.125749 1.080992 3.558298 4.219173 4.637451 9 H 3.516455 3.066057 1.081215 2.134102 2.799092 10 H 4.588275 4.231163 2.112009 1.094387 2.162640 11 H 4.230537 4.586875 3.405125 2.162641 1.094387 12 H 3.692128 4.526942 4.090046 3.480634 2.127286 13 H 4.527344 3.692503 1.080024 2.127286 3.480634 14 H 2.123992 1.082174 2.959706 3.157981 3.696382 15 H 1.080992 2.125749 4.501144 4.638000 4.219540 16 H 3.067028 3.517661 2.809924 2.799094 2.134102 6 7 8 9 10 6 C 0.000000 7 H 2.959367 0.000000 8 H 4.501490 3.099602 0.000000 9 H 2.809925 3.936043 3.185653 0.000000 10 H 3.405123 4.322532 4.911639 3.097438 0.000000 11 H 2.112009 3.565122 5.486178 3.858608 2.369728 12 H 1.080024 3.234625 5.249546 3.847760 4.289204 13 H 4.090045 4.845428 3.809164 1.804390 2.479506 14 H 4.041349 2.516238 1.804738 3.142090 3.565715 15 H 3.558936 1.804739 2.523789 3.973027 5.487446 16 H 1.081214 3.142441 3.974566 2.234327 3.858610 11 12 13 14 15 11 H 0.000000 12 H 2.479506 0.000000 13 H 4.289206 5.169086 0.000000 14 H 4.320386 4.844441 3.235843 0.000000 15 H 4.911684 3.809577 5.249405 3.099602 0.000000 16 H 3.097437 1.804388 3.847757 3.936931 3.186815 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288895 2.1921690 1.6234551 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 134.2732590775 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.719216111559E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389089 -0.000000571 0.000027747 2 6 -0.000389131 -0.000001210 0.000027663 3 6 0.000103429 0.000000782 -0.000084074 4 6 0.000307258 0.000000563 0.000060147 5 6 0.000305752 0.000000814 0.000058947 6 6 0.000104443 -0.000000283 -0.000083361 7 1 0.000037605 -0.000000704 0.000063639 8 1 -0.000103253 0.000000143 -0.000059056 9 1 -0.000007561 -0.000000035 -0.000018642 10 1 0.000041994 0.000000114 0.000016574 11 1 0.000041492 0.000000073 0.000016177 12 1 0.000009848 0.000000011 -0.000006079 13 1 0.000009952 0.000000036 -0.000005988 14 1 0.000037593 0.000000835 0.000063626 15 1 -0.000103242 -0.000000574 -0.000059042 16 1 -0.000007090 0.000000007 -0.000018278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389131 RMS 0.000109854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625875 Magnitude of analytic gradient = 0.0007610908 Magnitude of difference = 0.0000048444 Angle between gradients (degrees)= 0.3465 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692911039 at pt 142 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14343 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157693 0.659011 -0.427639 2 6 0 -2.154461 -0.668444 -0.428350 3 6 0 0.814232 -1.503489 0.648994 4 6 0 1.449290 -0.730974 -0.236145 5 6 0 1.445680 0.737267 -0.236494 6 6 0 0.807792 1.507073 0.648968 7 1 0 -1.539682 1.255114 -1.087824 8 1 0 -2.765157 -1.268491 0.232990 9 1 0 0.218536 -1.116649 1.464288 10 1 0 2.034794 -1.180464 -1.044193 11 1 0 2.028130 1.189243 -1.045359 12 1 0 0.831330 2.586387 0.617211 13 1 0 0.843085 -2.582689 0.617758 14 1 0 -1.533556 -1.260823 -1.089172 15 1 0 -2.771300 1.255368 0.234343 16 1 0 0.214897 1.117703 1.465093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327459 0.000000 3 C 3.829867 3.266667 0.000000 4 C 3.870278 3.609414 1.335495 0.000000 5 C 3.609287 3.869605 2.490743 1.468246 0.000000 6 C 3.266862 3.829939 3.010569 2.490743 1.335494 7 H 1.083107 2.124366 4.020863 3.688340 3.147271 8 H 2.126196 1.081840 3.611137 4.274409 4.687711 9 H 3.518354 3.068237 1.081297 2.134237 2.799204 10 H 4.619605 4.265124 2.112108 1.094440 2.162666 11 H 4.264251 4.617983 3.405171 2.162665 1.094437 12 H 3.706851 4.538950 4.090035 3.480657 2.127318 13 H 4.539398 3.707284 1.080037 2.127318 3.480657 14 H 2.124367 1.083107 2.931249 3.147343 3.687177 15 H 1.081840 2.126195 4.543046 4.688315 4.274698 16 H 3.069530 3.519844 2.809959 2.799204 2.134234 6 7 8 9 10 6 C 0.000000 7 H 2.930966 0.000000 8 H 4.543430 3.100794 0.000000 9 H 2.809962 3.902545 3.231342 0.000000 10 H 3.405170 4.325600 4.967743 3.097635 0.000000 11 H 2.112104 3.568673 5.536266 3.858769 2.369717 12 H 1.080037 3.209537 5.286060 3.847796 4.289260 13 H 4.090033 4.828593 3.859349 1.804424 2.479615 14 H 4.020484 2.515945 1.806934 3.100124 3.569538 15 H 3.611810 1.806934 2.523867 4.009781 5.537732 16 H 1.081292 3.100776 4.011573 2.234355 3.858771 11 12 13 14 15 11 H 0.000000 12 H 2.479613 0.000000 13 H 4.289261 5.169089 0.000000 14 H 4.323235 4.827572 3.210820 0.000000 15 H 4.967549 3.859682 5.285969 3.100794 0.000000 16 H 3.097628 1.804418 3.847791 3.903683 3.232811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403813 2.1661533 1.6073329 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 134.1247569714 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.718467780123E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-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 -0.000359026 0.000284502 0.000038698 2 6 -0.000357772 -0.000286147 0.000038343 3 6 0.000103018 0.000029852 -0.000111284 4 6 0.000275062 -0.000024966 0.000079911 5 6 0.000273492 0.000025155 0.000077803 6 6 0.000104063 -0.000028485 -0.000109956 7 1 -0.000246701 -0.000191327 0.000374709 8 1 0.000185990 0.000194841 -0.000372597 9 1 0.000006666 -0.000004346 -0.000038663 10 1 0.000026312 0.000005213 0.000036180 11 1 0.000026422 -0.000004688 0.000034719 12 1 0.000008327 -0.000001849 -0.000006481 13 1 0.000008383 0.000001986 -0.000006271 14 1 -0.000247600 0.000189659 0.000374818 15 1 0.000186898 -0.000193451 -0.000372731 16 1 0.000006467 0.000004051 -0.000037198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374818 RMS 0.000179115 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462150973 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157239 0.659013 -0.427567 2 6 0 -2.154007 -0.668444 -0.428278 3 6 0 0.814189 -1.503486 0.649071 4 6 0 1.448848 -0.730976 -0.236304 5 6 0 1.445241 0.737267 -0.236652 6 6 0 0.807747 1.507071 0.649044 7 1 0 -1.538289 1.255092 -1.085528 8 1 0 -2.765649 -1.268480 0.230816 9 1 0 0.218905 -1.116646 1.464611 10 1 0 2.033968 -1.180468 -1.044574 11 1 0 2.027315 1.189244 -1.045735 12 1 0 0.831256 2.586386 0.617272 13 1 0 0.843009 -2.582687 0.617819 14 1 0 -1.532164 -1.260798 -1.086876 15 1 0 -2.771793 1.255356 0.232169 16 1 0 0.215256 1.117702 1.465411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327460 0.000000 3 C 3.829482 3.266215 0.000000 4 C 3.869433 3.608507 1.335460 0.000000 5 C 3.608383 3.868763 2.490724 1.468248 0.000000 6 C 3.266409 3.829552 3.010564 2.490724 1.335460 7 H 1.082277 2.123930 4.019048 3.686277 3.144866 8 H 2.125761 1.080997 3.611843 4.274236 4.687552 9 H 3.518431 3.068326 1.081256 2.134154 2.799140 10 H 4.618506 4.263933 2.112022 1.094399 2.162648 11 H 4.263070 4.616894 3.405119 2.162649 1.094399 12 H 3.706421 4.538600 4.090031 3.480647 2.127299 13 H 4.539046 3.706852 1.080038 2.127299 3.480647 14 H 2.123931 1.082277 2.928785 3.144935 3.685117 15 H 1.080997 2.125760 4.543598 4.688154 4.274527 16 H 3.069608 3.519912 2.809940 2.799142 2.134154 6 7 8 9 10 6 C 0.000000 7 H 2.928501 0.000000 8 H 4.543980 3.099611 0.000000 9 H 2.809942 3.900780 3.233090 0.000000 10 H 3.405117 4.323731 4.966960 3.097505 0.000000 11 H 2.112021 3.566434 5.535567 3.858667 2.369722 12 H 1.080038 3.207276 5.286499 3.847778 4.289223 13 H 4.090030 4.827062 3.859965 1.804395 2.479547 14 H 4.018669 2.515899 1.804953 3.097919 3.567287 15 H 3.612513 1.804954 2.523844 4.011182 5.537026 16 H 1.081254 3.098562 4.012965 2.234351 3.858669 11 12 13 14 15 11 H 0.000000 12 H 2.479547 0.000000 13 H 4.289226 5.169086 0.000000 14 H 4.321376 4.826044 3.208555 0.000000 15 H 4.966774 3.860299 5.286407 3.099612 0.000000 16 H 3.097504 1.804391 3.847774 3.901911 3.234547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405633 2.1670344 1.6077923 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 134.1373445921 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.718450290451E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361877 -0.000000314 0.000033342 2 6 -0.000361959 -0.000001346 0.000033211 3 6 0.000090795 0.000000517 -0.000087332 4 6 0.000291682 0.000000484 0.000057854 5 6 0.000289797 0.000000820 0.000056331 6 6 0.000092022 -0.000000071 -0.000086440 7 1 0.000037668 -0.000000863 0.000068709 8 1 -0.000098783 0.000000298 -0.000063328 9 1 -0.000008181 -0.000000090 -0.000018852 10 1 0.000040355 0.000000119 0.000016407 11 1 0.000039730 0.000000060 0.000015903 12 1 0.000008667 0.000000029 -0.000006455 13 1 0.000008800 0.000000012 -0.000006339 14 1 0.000037648 0.000000988 0.000068687 15 1 -0.000098766 -0.000000703 -0.000063307 16 1 -0.000007599 0.000000059 -0.000018393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361959 RMS 0.000103699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206576 Magnitude of analytic gradient = 0.0007184492 Magnitude of difference = 0.0000063853 Angle between gradients (degrees)= 0.4771 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765679085 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40465 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172176 0.658971 -0.426235 2 6 0 -2.168949 -0.668470 -0.426953 3 6 0 0.817810 -1.503475 0.645405 4 6 0 1.461030 -0.730952 -0.233799 5 6 0 1.457332 0.737298 -0.234219 6 6 0 0.811426 1.507077 0.645419 7 1 0 -1.522180 1.254966 -1.055333 8 1 0 -2.811784 -1.268618 0.203198 9 1 0 0.214465 -1.116691 1.455136 10 1 0 2.054218 -1.180416 -1.036257 11 1 0 2.047207 1.189281 -1.037699 12 1 0 0.835397 2.586407 0.614027 13 1 0 0.847226 -2.582688 0.614640 14 1 0 -1.516067 -1.260618 -1.056695 15 1 0 -2.817917 1.255303 0.204566 16 1 0 0.211148 1.117730 1.456193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327445 0.000000 3 C 3.842472 3.281450 0.000000 4 C 3.894752 3.635651 1.335486 0.000000 5 C 3.635427 3.894001 2.490740 1.468254 0.000000 6 C 3.281708 3.842606 3.010558 2.490740 1.335484 7 H 1.083268 2.124330 3.997131 3.676728 3.133641 8 H 2.126237 1.081899 3.663967 4.328624 4.737128 9 H 3.519742 3.069825 1.081338 2.134296 2.799270 10 H 4.649502 4.297497 2.112122 1.094454 2.162675 11 H 4.296313 4.647604 3.405171 2.162673 1.094451 12 H 3.720571 4.550161 4.090040 3.480675 2.127330 13 H 4.550666 3.721084 1.080053 2.127330 3.480675 14 H 2.124330 1.083268 2.898811 3.133817 3.675491 15 H 1.081899 2.126236 4.585162 4.737801 4.328813 16 H 3.071519 3.521592 2.810006 2.799269 2.134291 6 7 8 9 10 6 C 0.000000 7 H 2.898592 0.000000 8 H 4.585596 3.100880 0.000000 9 H 2.810011 3.865637 3.278507 0.000000 10 H 3.405170 4.326901 5.022151 3.097707 0.000000 11 H 2.112117 3.570036 5.584880 3.858844 2.369708 12 H 1.080053 3.180829 5.322775 3.847851 4.289280 13 H 4.090038 4.809417 3.909529 1.804430 2.479649 14 H 3.996817 2.515591 1.807285 3.053645 3.571244 15 H 3.664679 1.807285 2.523929 4.047916 5.586598 16 H 1.081332 3.054673 4.050033 2.234424 3.858846 11 12 13 14 15 11 H 0.000000 12 H 2.479646 0.000000 13 H 4.289281 5.169109 0.000000 14 H 4.324267 4.808357 3.182199 0.000000 15 H 5.021655 3.909757 5.322746 3.100879 0.000000 16 H 3.097698 1.804423 3.847845 3.867094 3.280356 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526279 2.1420929 1.5921588 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 133.9968827771 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.717728151471E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-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 -0.000340074 0.000302384 0.000040521 2 6 -0.000338857 -0.000303941 0.000040100 3 6 0.000098144 0.000030198 -0.000110559 4 6 0.000259829 -0.000025541 0.000078233 5 6 0.000257930 0.000025350 0.000075553 6 6 0.000099342 -0.000028590 -0.000108892 7 1 -0.000283355 -0.000203043 0.000380782 8 1 0.000226205 0.000207589 -0.000379693 9 1 0.000007253 -0.000004309 -0.000037958 10 1 0.000023991 0.000005262 0.000035837 11 1 0.000024171 -0.000004628 0.000033969 12 1 0.000007762 -0.000001803 -0.000006548 13 1 0.000007833 0.000001961 -0.000006280 14 1 -0.000284273 0.000201116 0.000380828 15 1 0.000227141 -0.000205932 -0.000379790 16 1 0.000006959 0.000003927 -0.000036104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380828 RMS 0.000184064 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511685931 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171668 0.658973 -0.426159 2 6 0 -2.168441 -0.668470 -0.426878 3 6 0 0.817770 -1.503473 0.645504 4 6 0 1.460527 -0.730954 -0.233986 5 6 0 1.456833 0.737297 -0.234404 6 6 0 0.811383 1.507075 0.645518 7 1 0 -1.520767 1.254945 -1.052819 8 1 0 -2.812198 -1.268605 0.200802 9 1 0 0.214901 -1.116689 1.455535 10 1 0 2.053271 -1.180421 -1.036715 11 1 0 2.046276 1.189282 -1.038149 12 1 0 0.835324 2.586407 0.614108 13 1 0 0.847150 -2.582688 0.614719 14 1 0 -1.514653 -1.260593 -1.054182 15 1 0 -2.818331 1.255291 0.202169 16 1 0 0.211568 1.117730 1.456585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327446 0.000000 3 C 3.842053 3.280959 0.000000 4 C 3.893798 3.634628 1.335449 0.000000 5 C 3.634409 3.893051 2.490721 1.468256 0.000000 6 C 3.281214 3.842185 3.010554 2.490720 1.335449 7 H 1.082386 2.123867 3.995238 3.674560 3.131112 8 H 2.125773 1.081002 3.664640 4.328312 4.736842 9 H 3.519866 3.069967 1.081297 2.134211 2.799206 10 H 4.648253 4.296144 2.112034 1.094413 2.162656 11 H 4.294976 4.646369 3.405120 2.162657 1.094413 12 H 3.720102 4.549778 4.090037 3.480664 2.127311 13 H 4.550281 3.720611 1.080054 2.127310 3.480664 14 H 2.123868 1.082386 2.896226 3.131283 3.673327 15 H 1.081002 2.125773 4.585691 4.737513 4.328504 16 H 3.071645 3.521702 2.809989 2.799207 2.134211 6 7 8 9 10 6 C 0.000000 7 H 2.896005 0.000000 8 H 4.586121 3.099623 0.000000 9 H 2.809992 3.863810 3.280360 0.000000 10 H 3.405117 4.324929 5.021156 3.097576 0.000000 11 H 2.112034 3.567678 5.583993 3.858743 2.369713 12 H 1.080054 3.178459 5.323190 3.847836 4.289242 13 H 4.090035 4.807821 3.910111 1.804402 2.479580 14 H 3.994923 2.515546 1.805178 3.051351 3.568868 15 H 3.665349 1.805179 2.523904 4.049409 5.585699 16 H 1.081294 3.052364 4.051512 2.234421 3.858745 11 12 13 14 15 11 H 0.000000 12 H 2.479580 0.000000 13 H 4.289246 5.169108 0.000000 14 H 4.322310 4.806765 3.179824 0.000000 15 H 5.020673 3.910340 5.323160 3.099624 0.000000 16 H 3.097575 1.804397 3.847830 3.865257 3.282191 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527819 2.1430536 1.5926685 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 134.0104414129 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.717708593528E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343128 -0.000000041 0.000033779 2 6 -0.000343287 -0.000001539 0.000033544 3 6 0.000085680 0.000000314 -0.000085570 4 6 0.000277198 0.000000406 0.000055811 5 6 0.000274855 0.000000828 0.000053886 6 6 0.000087157 0.000000117 -0.000084476 7 1 0.000034343 -0.000001025 0.000071074 8 1 -0.000092361 0.000000492 -0.000065788 9 1 -0.000007687 -0.000000139 -0.000018275 10 1 0.000038321 0.000000121 0.000015896 11 1 0.000037549 0.000000049 0.000015261 12 1 0.000008095 0.000000047 -0.000006438 13 1 0.000008264 -0.000000006 -0.000006288 14 1 0.000034308 0.000001130 0.000071033 15 1 -0.000092331 -0.000000864 -0.000065749 16 1 -0.000006974 0.000000112 -0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343287 RMS 0.000098758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871099 Magnitude of analytic gradient = 0.0006842134 Magnitude of difference = 0.0000079428 Angle between gradients (degrees)= 0.6180 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822024198 at pt 75 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66585 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186641 0.658930 -0.424851 2 6 0 -2.183424 -0.668496 -0.425584 3 6 0 0.821470 -1.503468 0.641838 4 6 0 1.472673 -0.730931 -0.231441 5 6 0 1.468861 0.737328 -0.231955 6 6 0 0.815157 1.507089 0.641905 7 1 0 -1.506156 1.254816 -1.021156 8 1 0 -2.856933 -1.268739 0.171601 9 1 0 0.210721 -1.116753 1.446083 10 1 0 2.073352 -1.180369 -1.028340 11 1 0 2.065892 1.189318 -1.030146 12 1 0 0.839491 2.586437 0.610812 13 1 0 0.851419 -2.582697 0.611513 14 1 0 -1.500064 -1.260419 -1.022547 15 1 0 -2.863048 1.255241 0.172995 16 1 0 0.207817 1.117780 1.447470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327431 0.000000 3 C 3.855195 3.296355 0.000000 4 C 3.919145 3.661780 1.335475 0.000000 5 C 3.661427 3.918293 2.490742 1.468264 0.000000 6 C 3.296685 3.855411 3.010563 2.490741 1.335474 7 H 1.083383 2.124272 3.973855 3.666096 3.121115 8 H 2.126254 1.081912 3.715759 4.381457 4.785358 9 H 3.521476 3.071808 1.081376 2.134354 2.799347 10 H 4.679184 4.329604 2.112131 1.094468 2.162684 11 H 4.328017 4.676928 3.405174 2.162682 1.094464 12 H 3.734349 4.561439 4.090062 3.480695 2.127338 13 H 4.562018 3.734971 1.080070 2.127337 3.480695 14 H 2.124272 1.083383 2.866840 3.121437 3.664771 15 H 1.081912 2.126253 4.626658 4.786117 4.381512 16 H 3.074014 3.523798 2.810081 2.799345 2.134348 6 7 8 9 10 6 C 0.000000 7 H 2.866689 0.000000 8 H 4.627164 3.100903 0.000000 9 H 2.810087 3.828744 3.325343 0.000000 10 H 3.405173 4.329325 5.074975 3.097775 0.000000 11 H 2.112125 3.572659 5.632090 3.858929 2.369700 12 H 1.080070 3.152553 5.358996 3.847940 4.289296 13 H 4.090059 4.790645 3.958773 1.804437 2.479669 14 H 3.973632 2.515244 1.807526 3.006919 3.574317 15 H 3.716517 1.807527 2.523988 4.085972 5.634132 16 H 1.081369 3.008421 4.088521 2.234535 3.858931 11 12 13 14 15 11 H 0.000000 12 H 2.479666 0.000000 13 H 4.289299 5.169147 0.000000 14 H 4.326351 4.789539 3.154052 0.000000 15 H 5.074085 3.958859 5.359042 3.100902 0.000000 16 H 3.097764 1.804428 3.847932 3.830623 3.327671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650537 2.1184176 1.5771655 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 133.8717510033 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.717018254573E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-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 -0.000327032 0.000304825 0.000037428 2 6 -0.000326036 -0.000306323 0.000036910 3 6 0.000098408 0.000029133 -0.000103833 4 6 0.000245274 -0.000024828 0.000075311 5 6 0.000242972 0.000024203 0.000071928 6 6 0.000099777 -0.000027206 -0.000101780 7 1 -0.000306727 -0.000204282 0.000365910 8 1 0.000252404 0.000209806 -0.000366383 9 1 0.000008101 -0.000004066 -0.000035547 10 1 0.000021870 0.000005072 0.000034178 11 1 0.000022131 -0.000004308 0.000031824 12 1 0.000007680 -0.000001676 -0.000006248 13 1 0.000007771 0.000001861 -0.000005906 14 1 -0.000307565 0.000202116 0.000365825 15 1 0.000253278 -0.000207913 -0.000366381 16 1 0.000007697 0.000003586 -0.000033236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366383 RMS 0.000182850 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552977999 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186097 0.658932 -0.424766 2 6 0 -2.182880 -0.668496 -0.425499 3 6 0 0.821429 -1.503467 0.641950 4 6 0 1.472131 -0.730933 -0.231650 5 6 0 1.468325 0.737328 -0.232161 6 6 0 0.815112 1.507087 0.642015 7 1 0 -1.504728 1.254798 -1.018464 8 1 0 -2.857293 -1.268725 0.169033 9 1 0 0.211194 -1.116752 1.446534 10 1 0 2.072332 -1.180374 -1.028855 11 1 0 2.064894 1.189318 -1.030649 12 1 0 0.839415 2.586437 0.610901 13 1 0 0.851338 -2.582697 0.611599 14 1 0 -1.498636 -1.260398 -1.019856 15 1 0 -2.863409 1.255228 0.170427 16 1 0 0.208268 1.117782 1.447908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327432 0.000000 3 C 3.854746 3.295830 0.000000 4 C 3.918118 3.660681 1.335440 0.000000 5 C 3.660334 3.917272 2.490723 1.468265 0.000000 6 C 3.296156 3.854958 3.010561 2.490723 1.335440 7 H 1.082496 2.123807 3.971902 3.663863 3.118508 8 H 2.125785 1.081007 3.716416 4.381060 4.784995 9 H 3.521622 3.071975 1.081337 2.134273 2.799287 10 H 4.677840 4.328150 2.112045 1.094428 2.162666 11 H 4.326584 4.675603 3.405126 2.162667 1.094428 12 H 3.733846 4.561028 4.090061 3.480684 2.127319 13 H 4.561603 3.734463 1.080071 2.127318 3.480685 14 H 2.123809 1.082496 2.864155 3.118824 3.662544 15 H 1.081007 2.125785 4.627176 4.785751 4.381121 16 H 3.074156 3.523922 2.810067 2.799288 2.134273 6 7 8 9 10 6 C 0.000000 7 H 2.864001 0.000000 8 H 4.627678 3.099637 0.000000 9 H 2.810071 3.826859 3.327269 0.000000 10 H 3.405122 4.327300 5.073849 3.097649 0.000000 11 H 2.112045 3.570244 5.631087 3.858834 2.369705 12 H 1.080071 3.150095 5.359400 3.847928 4.289260 13 H 4.090058 4.789000 3.959335 1.804410 2.479601 14 H 3.971677 2.515204 1.805402 3.004535 3.571875 15 H 3.717169 1.805402 2.523961 4.087532 5.633114 16 H 1.081334 3.006014 4.090061 2.234536 3.858835 11 12 13 14 15 11 H 0.000000 12 H 2.479601 0.000000 13 H 4.289265 5.169148 0.000000 14 H 4.324347 4.787900 3.151586 0.000000 15 H 5.072977 3.959424 5.359445 3.099638 0.000000 16 H 3.097648 1.804405 3.847921 3.828723 3.329572 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651843 2.1194260 1.5777067 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 133.8857802168 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.716998537562E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330140 0.000000233 0.000029550 2 6 -0.000330430 -0.000001767 0.000029115 3 6 0.000086594 0.000000186 -0.000078913 4 6 0.000262500 0.000000340 0.000053628 5 6 0.000259600 0.000000818 0.000051201 6 6 0.000088367 0.000000268 -0.000077598 7 1 0.000028228 -0.000001163 0.000070105 8 1 -0.000084111 0.000000698 -0.000065690 9 1 -0.000006238 -0.000000173 -0.000016912 10 1 0.000035806 0.000000117 0.000014989 11 1 0.000034854 0.000000040 0.000014192 12 1 0.000008007 0.000000059 -0.000006036 13 1 0.000008221 -0.000000017 -0.000005842 14 1 0.000028168 0.000001236 0.000070029 15 1 -0.000084059 -0.000001031 -0.000065621 16 1 -0.000005366 0.000000155 -0.000016197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330430 RMS 0.000094336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569089 Magnitude of analytic gradient = 0.0006535820 Magnitude of difference = 0.0000090714 Angle between gradients (degrees)= 0.7380 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855962276 at pt 79 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92700 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201462 0.658889 -0.423660 2 6 0 -2.198263 -0.668524 -0.424419 3 6 0 0.825501 -1.503465 0.638462 4 6 0 1.484313 -0.730910 -0.229059 5 6 0 1.480351 0.737359 -0.229698 6 6 0 0.819279 1.507107 0.638594 7 1 0 -1.492694 1.254675 -0.986300 8 1 0 -2.900264 -1.268850 0.138861 9 1 0 0.207762 -1.116829 1.437433 10 1 0 2.092118 -1.180326 -1.020567 11 1 0 2.084069 1.189354 -1.022857 12 1 0 0.843890 2.586474 0.607719 13 1 0 0.855951 -2.582709 0.608541 14 1 0 -1.486641 -1.260243 -0.987746 15 1 0 -2.906344 1.255178 0.140306 16 1 0 0.205394 1.117851 1.439251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327417 0.000000 3 C 3.868641 3.312098 0.000000 4 C 3.943900 3.688282 1.335464 0.000000 5 C 3.687753 3.942921 2.490747 1.468275 0.000000 6 C 3.312512 3.868970 3.010578 2.490746 1.335462 7 H 1.083456 2.124201 3.952368 3.657668 3.111118 8 H 2.126248 1.081887 3.766427 4.432748 4.832235 9 H 3.524372 3.075130 1.081409 2.134411 2.799433 10 H 4.708910 4.361731 2.112135 1.094480 2.162695 11 H 4.359611 4.706188 3.405179 2.162693 1.094476 12 H 3.748799 4.573294 4.090095 3.480715 2.127340 13 H 4.573966 3.749578 1.080088 2.127339 3.480714 14 H 2.124201 1.083455 2.837201 3.111650 3.656240 15 H 1.081886 2.126246 4.667434 4.833099 4.432621 16 H 3.077993 3.527318 2.810176 2.799430 2.134403 6 7 8 9 10 6 C 0.000000 7 H 2.837115 0.000000 8 H 4.668048 3.100873 0.000000 9 H 2.810185 3.793424 3.371828 0.000000 10 H 3.405177 4.333737 5.126010 3.097837 0.000000 11 H 2.112127 3.577547 5.677670 3.859020 2.369695 12 H 1.080088 3.126374 5.394630 3.848056 4.289309 13 H 4.090091 4.773381 4.006990 1.804443 2.479674 14 H 3.952275 2.514926 1.807663 2.961935 3.579801 15 H 3.767231 1.807664 2.524036 4.123907 5.680134 16 H 1.081400 2.964038 4.127041 2.234682 3.859022 11 12 13 14 15 11 H 0.000000 12 H 2.479670 0.000000 13 H 4.289312 5.169197 0.000000 14 H 4.330327 4.772223 3.128064 0.000000 15 H 5.124598 4.006879 5.394764 3.100871 0.000000 16 H 3.097823 1.804432 3.848044 3.795870 3.374764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772730 2.0944580 1.5620419 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 133.7431868637 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.716348017584E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-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 -0.000316860 0.000294125 0.000030254 2 6 -0.000316308 -0.000295586 0.000029582 3 6 0.000101783 0.000026713 -0.000091867 4 6 0.000230432 -0.000022853 0.000070838 5 6 0.000227621 0.000021732 0.000066591 6 6 0.000103357 -0.000024390 -0.000089374 7 1 -0.000315811 -0.000196735 0.000335291 8 1 0.000263992 0.000202962 -0.000337375 9 1 0.000008936 -0.000003640 -0.000031681 10 1 0.000019952 0.000004661 0.000031268 11 1 0.000020295 -0.000003744 0.000028334 12 1 0.000007918 -0.000001480 -0.000005626 13 1 0.000008035 0.000001693 -0.000005192 14 1 -0.000316453 0.000194312 0.000334993 15 1 0.000264693 -0.000200823 -0.000337198 16 1 0.000008418 0.000003052 -0.000028837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337375 RMS 0.000175883 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579947010 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200907 0.658890 -0.423563 2 6 0 -2.197708 -0.668523 -0.424322 3 6 0 0.825454 -1.503464 0.638572 4 6 0 1.483767 -0.730912 -0.229279 5 6 0 1.479813 0.737358 -0.229913 6 6 0 0.819226 1.507107 0.638702 7 1 0 -1.491290 1.254660 -0.983496 8 1 0 -2.900583 -1.268835 0.136196 9 1 0 0.208229 -1.116831 1.437895 10 1 0 2.091093 -1.180330 -1.021103 11 1 0 2.083076 1.189354 -1.023375 12 1 0 0.843807 2.586475 0.607802 13 1 0 0.855861 -2.582710 0.608620 14 1 0 -1.485236 -1.260227 -0.984943 15 1 0 -2.906665 1.255165 0.137641 16 1 0 0.205833 1.117854 1.439696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327418 0.000000 3 C 3.868173 3.311552 0.000000 4 C 3.942857 3.687166 1.335432 0.000000 5 C 3.686645 3.941885 2.490731 1.468276 0.000000 6 C 3.311960 3.868498 3.010578 2.490729 1.335432 7 H 1.082600 2.123755 3.950399 3.655449 3.108527 8 H 2.125794 1.081013 3.767065 4.432320 4.831844 9 H 3.524507 3.075283 1.081374 2.134338 2.799379 10 H 4.707553 4.360265 2.112056 1.094444 2.162678 11 H 4.358173 4.704857 3.405136 2.162679 1.094444 12 H 3.748277 4.572866 4.090096 3.480705 2.127322 13 H 4.573533 3.749048 1.080089 2.127322 3.480705 14 H 2.123757 1.082600 2.834476 3.109049 3.654030 15 H 1.081013 2.125794 4.667941 4.832704 4.432201 16 H 3.078113 3.527423 2.810167 2.799380 2.134337 6 7 8 9 10 6 C 0.000000 7 H 2.834385 0.000000 8 H 4.668548 3.099652 0.000000 9 H 2.810173 3.791499 3.373757 0.000000 10 H 3.405131 4.331751 5.124842 3.097722 0.000000 11 H 2.112056 3.575185 5.676632 3.858936 2.369699 12 H 1.080090 3.123882 5.395024 3.848049 4.289275 13 H 4.090092 4.771725 4.007533 1.804419 2.479610 14 H 3.950304 2.514895 1.805612 2.959481 3.577405 15 H 3.767864 1.805612 2.524008 4.125480 5.679077 16 H 1.081369 2.961554 4.128585 2.234687 3.858936 11 12 13 14 15 11 H 0.000000 12 H 2.479611 0.000000 13 H 4.289281 5.169199 0.000000 14 H 4.328369 4.770576 3.125562 0.000000 15 H 5.123456 4.007427 5.395156 3.099653 0.000000 16 H 3.097720 1.804412 3.848038 3.793924 3.376661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773933 2.0954665 1.5625860 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 133.7571079372 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.716329816014E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319858 0.000000421 0.000021812 2 6 -0.000320365 -0.000001934 0.000021050 3 6 0.000091421 0.000000143 -0.000068195 4 6 0.000246585 0.000000295 0.000050942 5 6 0.000242991 0.000000778 0.000047884 6 6 0.000093554 0.000000368 -0.000066637 7 1 0.000020506 -0.000001221 0.000065845 8 1 -0.000074684 0.000000848 -0.000062842 9 1 -0.000004125 -0.000000184 -0.000014887 10 1 0.000032824 0.000000105 0.000013698 11 1 0.000031649 0.000000036 0.000012702 12 1 0.000008238 0.000000066 -0.000005306 13 1 0.000008508 -0.000000019 -0.000005053 14 1 0.000020411 0.000001254 0.000065712 15 1 -0.000074598 -0.000001138 -0.000062721 16 1 -0.000003056 0.000000180 -0.000014003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320365 RMS 0.000089953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264791 Magnitude of analytic gradient = 0.0006232110 Magnitude of difference = 0.0000093198 Angle between gradients (degrees)= 0.8003 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872858498 at pt 83 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 = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18806 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216920 0.658845 -0.422802 2 6 0 -2.213754 -0.668555 -0.423610 3 6 0 0.830132 -1.503460 0.635421 4 6 0 1.496016 -0.730890 -0.226649 5 6 0 1.491853 0.737390 -0.227459 6 6 0 0.824027 1.507130 0.635638 7 1 0 -1.482570 1.254547 -0.951772 8 1 0 -2.941560 -1.268948 0.105712 9 1 0 0.205940 -1.116911 1.429441 10 1 0 2.110447 -1.180288 -1.013052 11 1 0 2.101614 1.189390 -1.015994 12 1 0 0.848813 2.586514 0.604885 13 1 0 0.861054 -2.582720 0.605877 14 1 0 -1.476585 -1.260101 -0.953317 15 1 0 -2.947579 1.255111 0.107250 16 1 0 0.204286 1.117938 1.431834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 C 3.883288 3.329242 0.000000 4 C 3.969350 3.715518 1.335452 0.000000 5 C 3.714744 3.968209 2.490752 1.468287 0.000000 6 C 3.329751 3.883777 3.010596 2.490751 1.335450 7 H 1.083484 2.124124 3.933748 3.652361 3.104718 8 H 2.126221 1.081830 3.815920 4.482416 4.877658 9 H 3.529075 3.080543 1.081435 2.134465 2.799522 10 H 4.738872 4.394091 2.112134 1.094492 2.162707 11 H 4.391251 4.735533 3.405185 2.162705 1.094486 12 H 3.764408 4.586130 4.090131 3.480732 2.127336 13 H 4.586922 3.765411 1.080107 2.127334 3.480731 14 H 2.124123 1.083483 2.811450 3.105554 3.650817 15 H 1.081828 2.126217 4.707417 4.878650 4.482033 16 H 3.084264 3.532867 2.810282 2.799518 2.134455 6 7 8 9 10 6 C 0.000000 7 H 2.811416 0.000000 8 H 4.708192 3.100798 0.000000 9 H 2.810293 3.760992 3.417913 0.000000 10 H 3.405182 4.340732 5.175159 3.097892 0.000000 11 H 2.112125 3.585351 5.721473 3.859113 2.369696 12 H 1.080107 3.103654 5.429612 3.848187 4.289317 13 H 4.090126 4.758515 4.054138 1.804446 2.479664 14 H 3.933848 2.514655 1.807699 2.920433 3.588417 15 H 3.816768 1.807699 2.524066 4.161654 5.724497 16 H 1.081424 2.923307 4.165593 2.234851 3.859114 11 12 13 14 15 11 H 0.000000 12 H 2.479660 0.000000 13 H 4.289321 5.169249 0.000000 14 H 4.336754 4.757302 3.105634 0.000000 15 H 5.173040 4.053747 5.429849 3.100793 0.000000 16 H 3.097874 1.804433 3.848171 3.764219 3.421636 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889225 2.0697388 1.5465716 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 133.6062603654 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.715725911158E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 -0.000306109 0.000272162 0.000020661 2 6 -0.000306277 -0.000273605 0.000019743 3 6 0.000105793 0.000023357 -0.000076525 4 6 0.000214521 -0.000019977 0.000064913 5 6 0.000211038 0.000018277 0.000059564 6 6 0.000107652 -0.000020546 -0.000073507 7 1 -0.000309571 -0.000181834 0.000294095 8 1 0.000260267 0.000188247 -0.000297359 9 1 0.000009558 -0.000003118 -0.000026995 10 1 0.000018163 0.000004111 0.000027501 11 1 0.000018580 -0.000003012 0.000023862 12 1 0.000008259 -0.000001242 -0.000004792 13 1 0.000008414 0.000001494 -0.000004237 14 1 -0.000309873 0.000179095 0.000293487 15 1 0.000260655 -0.000185811 -0.000296911 16 1 0.000008930 0.000002401 -0.000023501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309873 RMS 0.000163735 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587807915 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216380 0.658846 -0.422694 2 6 0 -2.213214 -0.668554 -0.423501 3 6 0 0.830075 -1.503461 0.635517 4 6 0 1.495497 -0.730892 -0.226866 5 6 0 1.491343 0.737390 -0.227670 6 6 0 0.823964 1.507130 0.635730 7 1 0 -1.481220 1.254536 -0.948923 8 1 0 -2.941857 -1.268932 0.103023 9 1 0 0.206368 -1.116915 1.429879 10 1 0 2.109480 -1.180291 -1.013574 11 1 0 2.100686 1.189390 -1.016493 12 1 0 0.848722 2.586516 0.604952 13 1 0 0.860954 -2.582723 0.605939 14 1 0 -1.475234 -1.260091 -0.950469 15 1 0 -2.947877 1.255100 0.104560 16 1 0 0.204677 1.117943 1.432250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327404 0.000000 3 C 3.882818 3.328693 0.000000 4 C 3.968344 3.714443 1.335423 0.000000 5 C 3.713680 3.967212 2.490739 1.468288 0.000000 6 C 3.329195 3.883300 3.010598 2.490738 1.335424 7 H 1.082693 2.123713 3.931804 3.650223 3.102221 8 H 2.125800 1.081019 3.816546 4.482011 4.877289 9 H 3.529173 3.080653 1.081406 2.134402 2.799477 10 H 4.737577 4.392692 2.112065 1.094461 2.162692 11 H 4.389889 4.734271 3.405149 2.162694 1.094460 12 H 3.763883 4.585700 4.090135 3.480724 2.127320 13 H 4.586484 3.764876 1.080108 2.127319 3.480724 14 H 2.123715 1.082694 2.808741 3.103045 3.648691 15 H 1.081019 2.125800 4.707918 4.878276 4.481638 16 H 3.084332 3.532928 2.810279 2.799477 2.134400 6 7 8 9 10 6 C 0.000000 7 H 2.808701 0.000000 8 H 4.708684 3.099668 0.000000 9 H 2.810286 3.759046 3.419792 0.000000 10 H 3.405142 4.338858 5.174037 3.097792 0.000000 11 H 2.112065 3.583135 5.720481 3.859043 2.369699 12 H 1.080108 3.101182 5.430000 3.848185 4.289286 13 H 4.090129 4.756882 4.054669 1.804426 2.479608 14 H 3.931902 2.514634 1.805799 2.917934 3.586157 15 H 3.817387 1.805799 2.524039 4.163194 5.723479 16 H 1.081400 2.920769 4.167097 2.234860 3.859043 11 12 13 14 15 11 H 0.000000 12 H 2.479609 0.000000 13 H 4.289295 5.169254 0.000000 14 H 4.334918 4.755680 3.103149 0.000000 15 H 5.171949 4.054284 5.430235 3.099669 0.000000 16 H 3.097788 1.804418 3.848171 3.762246 3.423473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890454 2.0707024 1.5470917 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 133.6195404220 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.715710411046E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308995 0.000000506 0.000012436 2 6 -0.000309818 -0.000002020 0.000011182 3 6 0.000097413 0.000000189 -0.000055080 4 6 0.000228870 0.000000273 0.000047541 5 6 0.000224378 0.000000709 0.000043662 6 6 0.000100019 0.000000409 -0.000053233 7 1 0.000012641 -0.000001204 0.000059239 8 1 -0.000064983 0.000000921 -0.000057858 9 1 -0.000001762 -0.000000170 -0.000012474 10 1 0.000029503 0.000000086 0.000012130 11 1 0.000028039 0.000000035 0.000010877 12 1 0.000008573 0.000000065 -0.000004371 13 1 0.000008914 -0.000000013 -0.000004041 14 1 0.000012491 0.000001193 0.000059023 15 1 -0.000064846 -0.000001167 -0.000057657 16 1 -0.000000437 0.000000187 -0.000011376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309818 RMS 0.000085247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933923 Magnitude of analytic gradient = 0.0005906068 Magnitude of difference = 0.0000087724 Angle between gradients (degrees)= 0.8051 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868871291 at pt 91 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44906 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233129 0.658798 -0.422361 2 6 0 -2.230019 -0.668590 -0.423254 3 6 0 0.835483 -1.503450 0.632824 4 6 0 1.507782 -0.730871 -0.224224 5 6 0 1.503343 0.737421 -0.225272 6 6 0 0.829538 1.507154 0.633150 7 1 0 -1.476023 1.254433 -0.918294 8 1 0 -2.980798 -1.269031 0.072730 9 1 0 0.205456 -1.116988 1.422292 10 1 0 2.128251 -1.180256 -1.005894 11 1 0 2.118340 1.189426 -1.009741 12 1 0 0.854377 2.586557 0.602409 13 1 0 0.866867 -2.582725 0.603646 14 1 0 -1.470151 -1.260000 -0.920011 15 1 0 -2.986710 1.255041 0.074429 16 1 0 0.204776 1.118036 1.425473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327391 0.000000 3 C 3.899373 3.348073 0.000000 4 C 3.995604 3.743615 1.335439 0.000000 5 C 3.742492 3.994253 2.490757 1.468299 0.000000 6 C 3.348692 3.900095 3.010610 2.490755 1.335436 7 H 1.083485 2.124050 3.918538 3.650515 3.102290 8 H 2.126181 1.081757 3.864279 4.530469 4.921602 9 H 3.535938 3.088469 1.081456 2.134515 2.799609 10 H 4.769095 4.426713 2.112132 1.094503 2.162723 11 H 4.422879 4.764915 3.405190 2.162719 1.094496 12 H 3.781415 4.600159 4.090163 3.480745 2.127326 13 H 4.601102 3.782743 1.080126 2.127324 3.480744 14 H 2.124047 1.083482 2.790432 3.103576 3.648838 15 H 1.081754 2.126176 4.746602 4.922753 4.529715 16 H 3.093343 3.540911 2.810386 2.799603 2.134502 6 7 8 9 10 6 C 0.000000 7 H 2.790423 0.000000 8 H 4.747624 3.100701 0.000000 9 H 2.810399 3.732205 3.463618 0.000000 10 H 3.405186 4.350423 5.222422 3.097940 0.000000 11 H 2.112120 3.596114 5.763416 3.859204 2.369706 12 H 1.080126 3.085102 5.463943 3.848318 4.289321 13 H 4.090156 4.746496 4.100268 1.804448 2.479642 14 H 3.918931 2.514441 1.807670 2.883487 3.600310 15 H 3.865162 1.807671 2.524079 4.199188 5.767200 16 H 1.081441 2.887374 4.204269 2.235026 3.859203 11 12 13 14 15 11 H 0.000000 12 H 2.479638 0.000000 13 H 4.289327 5.169297 0.000000 14 H 4.345688 4.745228 3.087522 0.000000 15 H 5.219317 4.099469 5.464300 3.100693 0.000000 16 H 3.097917 1.804430 3.848298 3.736540 3.468382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997171 2.0441019 1.5306960 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 133.4584797478 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000001 0.000270 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.715156946152E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 -0.000291999 0.000244831 0.000010770 2 6 -0.000293207 -0.000246284 0.000009483 3 6 0.000108089 0.000019498 -0.000060097 4 6 0.000197327 -0.000016600 0.000057884 5 6 0.000192908 0.000014216 0.000051088 6 6 0.000110383 -0.000016079 -0.000056406 7 1 -0.000292966 -0.000163660 0.000250532 8 1 0.000246409 0.000169719 -0.000254380 9 1 0.000009784 -0.000002577 -0.000022134 10 1 0.000016490 0.000003511 0.000023363 11 1 0.000016952 -0.000002192 0.000018838 12 1 0.000008497 -0.000000987 -0.000003890 13 1 0.000008703 0.000001280 -0.000003181 14 1 -0.000292764 0.000160468 0.000249511 15 1 0.000246323 -0.000166855 -0.000253551 16 1 0.000009071 0.000001712 -0.000017830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293207 RMS 0.000148934 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573412264 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232628 0.658799 -0.422246 2 6 0 -2.229518 -0.668589 -0.423138 3 6 0 0.835419 -1.503452 0.632901 4 6 0 1.507311 -0.730872 -0.224429 5 6 0 1.502884 0.737421 -0.225469 6 6 0 0.829466 1.507156 0.633223 7 1 0 -1.474771 1.254425 -0.915478 8 1 0 -2.981073 -1.269015 0.070089 9 1 0 0.205827 -1.116994 1.422683 10 1 0 2.127382 -1.180259 -1.006378 11 1 0 2.117520 1.189425 -1.010194 12 1 0 0.854282 2.586560 0.602456 13 1 0 0.866761 -2.582729 0.603686 14 1 0 -1.468898 -1.259995 -0.917197 15 1 0 -2.986986 1.255033 0.071788 16 1 0 0.205100 1.118043 1.425836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327392 0.000000 3 C 3.898920 3.347544 0.000000 4 C 3.994679 3.742626 1.335415 0.000000 5 C 3.741517 3.993339 2.490747 1.468300 0.000000 6 C 3.348155 3.899634 3.010614 2.490745 1.335416 7 H 1.082772 2.123681 3.916675 3.648529 3.099973 8 H 2.125801 1.081027 3.864884 4.530114 4.921281 9 H 3.535996 3.088532 1.081431 2.134463 2.799574 10 H 4.767917 4.425443 2.112074 1.094477 2.162709 11 H 4.421655 4.763778 3.405162 2.162712 1.094476 12 H 3.780911 4.599745 4.090169 3.480738 2.127313 13 H 4.600680 3.782227 1.080127 2.127311 3.480739 14 H 2.123684 1.082773 2.787822 3.101245 3.646868 15 H 1.081027 2.125801 4.747090 4.922425 4.529373 16 H 3.093352 3.540921 2.810388 2.799573 2.134461 6 7 8 9 10 6 C 0.000000 7 H 2.787805 0.000000 8 H 4.748100 3.099683 0.000000 9 H 2.810398 3.730286 3.465393 0.000000 10 H 3.405154 4.348730 5.221395 3.097856 0.000000 11 H 2.112074 3.594127 5.762516 3.859149 2.369707 12 H 1.080127 3.082726 5.464322 3.848321 4.289295 13 H 4.090162 4.744932 4.100780 1.804431 2.479595 14 H 3.917066 2.514427 1.805959 2.881006 3.598269 15 H 3.865758 1.805959 2.524055 4.200653 5.766268 16 H 1.081424 2.884843 4.205686 2.235039 3.859147 11 12 13 14 15 11 H 0.000000 12 H 2.479597 0.000000 13 H 4.289306 5.169304 0.000000 14 H 4.344042 4.743680 3.085128 0.000000 15 H 5.218331 4.099989 5.464677 3.099685 0.000000 16 H 3.097852 1.804420 3.848303 3.734587 3.470105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998475 2.0449812 1.5311694 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 133.4706964304 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.715144396698E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294884 0.000000465 0.000003458 2 6 -0.000296155 -0.000002007 0.000001504 3 6 0.000101903 0.000000305 -0.000041608 4 6 0.000209377 0.000000262 0.000043466 5 6 0.000203669 0.000000624 0.000038477 6 6 0.000105184 0.000000412 -0.000039369 7 1 0.000005927 -0.000001119 0.000051708 8 1 -0.000055871 0.000000905 -0.000051829 9 1 0.000000416 -0.000000137 -0.000010014 10 1 0.000026058 0.000000064 0.000010461 11 1 0.000024202 0.000000033 0.000008862 12 1 0.000008800 0.000000062 -0.000003391 13 1 0.000009235 0.000000000 -0.000002955 14 1 0.000005705 0.000001058 0.000051374 15 1 -0.000055662 -0.000001106 -0.000051516 16 1 0.000002095 0.000000180 -0.000008628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296155 RMS 0.000079956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560443 Magnitude of analytic gradient = 0.0005539518 Magnitude of difference = 0.0000076777 Angle between gradients (degrees)= 0.7626 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854492134 at pt 105 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 = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71005 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250040 0.658746 -0.422351 2 6 0 -2.247024 -0.668631 -0.423387 3 6 0 0.841560 -1.503429 0.630718 4 6 0 1.519567 -0.730851 -0.221802 5 6 0 1.514735 0.737452 -0.223192 6 6 0 0.835842 1.507179 0.631195 7 1 0 -1.472816 1.254326 -0.886165 8 1 0 -3.018114 -1.269099 0.040192 9 1 0 0.206308 -1.117051 1.416048 10 1 0 2.145476 -1.180234 -0.999139 11 1 0 2.134038 1.189458 -1.004277 12 1 0 0.860587 2.586599 0.600334 13 1 0 0.873432 -2.582719 0.601929 14 1 0 -1.467131 -1.259943 -0.888169 15 1 0 -3.023848 1.254971 0.042163 16 1 0 0.207010 1.118142 1.420345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 C 3.916880 3.368587 0.000000 4 C 4.022578 3.772494 1.335425 0.000000 5 C 3.770860 4.020942 2.490758 1.468311 0.000000 6 C 3.369342 3.917953 3.010614 2.490756 1.335422 7 H 1.083474 2.123988 3.906723 3.651939 3.103571 8 H 2.126140 1.081688 3.911613 4.576997 4.964105 9 H 3.544970 3.098942 1.081470 2.134561 2.799691 10 H 4.799489 4.459516 2.112129 1.094514 2.162741 11 H 4.454260 4.794125 3.405195 2.162737 1.094505 12 H 3.799803 4.615385 4.090185 3.480753 2.127311 13 H 4.616527 3.801612 1.080144 2.127308 3.480751 14 H 2.123983 1.083469 2.774231 3.105535 3.650111 15 H 1.081682 2.126132 4.785034 4.965459 4.575694 16 H 3.105425 3.551646 2.810480 2.799683 2.134545 6 7 8 9 10 6 C 0.000000 7 H 2.774205 0.000000 8 H 4.786437 3.100607 0.000000 9 H 2.810497 3.707165 3.508988 0.000000 10 H 3.405190 4.362554 5.267900 3.097982 0.000000 11 H 2.112115 3.609370 5.803455 3.859288 2.369725 12 H 1.080144 3.070732 5.497681 3.848440 4.289322 13 H 4.090176 4.737322 4.145512 1.804446 2.479613 14 H 3.907572 2.514277 1.807619 2.851357 3.615190 15 H 3.912515 1.807622 2.524077 4.236503 5.808308 16 H 1.081451 2.856632 4.243250 2.235197 3.859286 11 12 13 14 15 11 H 0.000000 12 H 2.479608 0.000000 13 H 4.289330 5.169334 0.000000 14 H 4.356773 4.736011 3.073819 0.000000 15 H 5.263375 4.144107 5.498181 3.100593 0.000000 16 H 3.097953 1.804424 3.848414 3.713122 3.515189 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094972 2.0176680 1.5144888 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 133.2998519395 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.714642336443E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-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 -0.000273186 0.000218116 0.000002402 2 6 -0.000275844 -0.000219623 0.000000560 3 6 0.000107264 0.000015730 -0.000044763 4 6 0.000179043 -0.000013282 0.000050494 5 6 0.000173245 0.000010052 0.000041685 6 6 0.000110263 -0.000011518 -0.000040122 7 1 -0.000272811 -0.000146263 0.000211162 8 1 0.000229384 0.000151623 -0.000215117 9 1 0.000009627 -0.000002113 -0.000017759 10 1 0.000014850 0.000002978 0.000019461 11 1 0.000015306 -0.000001383 0.000013759 12 1 0.000008489 -0.000000741 -0.000003059 13 1 0.000008774 0.000001081 -0.000002141 14 1 -0.000271896 0.000142356 0.000209592 15 1 0.000228615 -0.000148080 -0.000213773 16 1 0.000008877 0.000001067 -0.000012382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275844 RMS 0.000134084 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542882847 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249588 0.658747 -0.422234 2 6 0 -2.246571 -0.668630 -0.423270 3 6 0 0.841494 -1.503433 0.630778 4 6 0 1.519149 -0.730852 -0.221990 5 6 0 1.514333 0.737451 -0.223370 6 6 0 0.835766 1.507182 0.631249 7 1 0 -1.471692 1.254319 -0.883437 8 1 0 -3.018355 -1.269083 0.037647 9 1 0 0.206625 -1.117058 1.416392 10 1 0 2.144710 -1.180235 -0.999578 11 1 0 2.133335 1.189457 -1.004677 12 1 0 0.860493 2.586603 0.600365 13 1 0 0.873324 -2.582723 0.601950 14 1 0 -1.466006 -1.259944 -0.885443 15 1 0 -3.024091 1.254966 0.039618 16 1 0 0.207267 1.118151 1.420651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327381 0.000000 3 C 3.916458 3.368094 0.000000 4 C 4.021749 3.771609 1.335407 0.000000 5 C 3.769993 4.020128 2.490751 1.468312 0.000000 6 C 3.368839 3.917521 3.010621 2.490749 1.335408 7 H 1.082837 2.123658 3.904980 3.650143 3.101481 8 H 2.125800 1.081036 3.912181 4.576686 4.963827 9 H 3.544998 3.098970 1.081450 2.134519 2.799665 10 H 4.798441 4.458387 2.112081 1.094492 2.162729 11 H 4.453190 4.793130 3.405175 2.162732 1.094492 12 H 3.799334 4.615000 4.090193 3.480748 2.127301 13 H 4.616131 3.801128 1.080145 2.127298 3.480748 14 H 2.123662 1.082838 2.771781 3.103427 3.648335 15 H 1.081036 2.125800 4.785497 4.965173 4.575400 16 H 3.105385 3.551613 2.810488 2.799664 2.134516 6 7 8 9 10 6 C 0.000000 7 H 2.771745 0.000000 8 H 4.786885 3.099697 0.000000 9 H 2.810499 3.705319 3.510634 0.000000 10 H 3.405164 4.361067 5.266970 3.097914 0.000000 11 H 2.112081 3.607648 5.802652 3.859248 2.369725 12 H 1.080145 3.068507 5.498039 3.848448 4.289301 13 H 4.090183 4.735860 4.145993 1.804433 2.479574 14 H 3.905828 2.514270 1.806092 2.848957 3.613398 15 H 3.913072 1.806094 2.524056 4.237869 5.807464 16 H 1.081440 2.854167 4.244553 2.235213 3.859245 11 12 13 14 15 11 H 0.000000 12 H 2.479577 0.000000 13 H 4.289315 5.169343 0.000000 14 H 4.355345 4.734569 3.071571 0.000000 15 H 5.262498 4.144598 5.498538 3.099700 0.000000 16 H 3.097909 1.804418 3.848425 3.711233 3.516767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096311 2.0184490 1.5149082 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 133.3108606930 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.714632289337E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276284 0.000000334 -0.000003637 2 6 -0.000278180 -0.000001951 -0.000006566 3 6 0.000103153 0.000000456 -0.000029450 4 6 0.000188690 0.000000253 0.000039018 5 6 0.000181256 0.000000537 0.000032453 6 6 0.000107454 0.000000423 -0.000026630 7 1 0.000000997 -0.000001013 0.000044558 8 1 -0.000047795 0.000000838 -0.000045853 9 1 0.000002093 -0.000000095 -0.000007805 10 1 0.000022723 0.000000043 0.000008880 11 1 0.000020302 0.000000028 0.000006789 12 1 0.000008778 0.000000059 -0.000002508 13 1 0.000009342 0.000000018 -0.000001924 14 1 0.000000673 0.000000892 0.000044062 15 1 -0.000047484 -0.000000994 -0.000045382 16 1 0.000004283 0.000000172 -0.000006005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278180 RMS 0.000073959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138644 Magnitude of analytic gradient = 0.0005124010 Magnitude of difference = 0.0000064955 Angle between gradients (degrees)= 0.7066 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847676624 at pt 105 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 = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97108 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267497 0.658686 -0.422725 2 6 0 -2.264636 -0.668683 -0.423997 3 6 0 0.848279 -1.503394 0.629099 4 6 0 1.531314 -0.730831 -0.219391 5 6 0 1.525903 0.737482 -0.221291 6 6 0 0.842900 1.507209 0.629792 7 1 0 -1.472395 1.254211 -0.855235 8 1 0 -3.053764 -1.269154 0.008028 9 1 0 0.208317 -1.117091 1.410645 10 1 0 2.162151 -1.180221 -0.992746 11 1 0 2.148456 1.189484 -0.999803 12 1 0 0.867358 2.586645 0.598640 13 1 0 0.880722 -2.582697 0.600777 14 1 0 -1.467017 -1.259936 -0.857710 15 1 0 -3.059204 1.254906 0.010447 16 1 0 0.211067 1.118262 1.416591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 C 3.935605 3.390575 0.000000 4 C 4.050070 3.801968 1.335413 0.000000 5 C 3.799562 4.048034 2.490756 1.468324 0.000000 6 C 3.391512 3.937227 3.010609 2.490753 1.335409 7 H 1.083468 2.123943 3.897841 3.656085 3.107843 8 H 2.126107 1.081635 3.958098 4.622169 5.005250 9 H 3.555881 3.111669 1.081478 2.134605 2.799766 10 H 4.829937 4.492393 2.112127 1.094525 2.162762 11 H 4.485021 4.822833 3.405199 2.162757 1.094514 12 H 3.819363 4.631666 4.090197 3.480755 2.127292 13 H 4.633077 3.821896 1.080161 2.127288 3.480753 14 H 2.123933 1.083459 2.762331 3.110850 3.654077 15 H 1.081627 2.126093 4.822798 5.006878 4.620026 16 H 3.120508 3.565114 2.810563 2.799757 2.134584 6 7 8 9 10 6 C 0.000000 7 H 2.762228 0.000000 8 H 4.824808 3.100536 0.000000 9 H 2.810583 3.685387 3.554101 0.000000 10 H 3.405193 4.376676 5.311801 3.098022 0.000000 11 H 2.112110 3.624314 5.841551 3.859364 2.369756 12 H 1.080162 3.059996 5.530932 3.848551 4.289321 13 H 4.090184 4.730644 4.190098 1.804443 2.479580 14 H 3.899419 2.514154 1.807582 2.823577 3.632554 15 H 3.958997 1.807587 2.524067 4.273596 5.847973 16 H 1.081455 2.830851 4.282864 2.235363 3.859360 11 12 13 14 15 11 H 0.000000 12 H 2.479574 0.000000 13 H 4.289331 5.169359 0.000000 14 H 4.369381 4.729317 3.064108 0.000000 15 H 5.305150 4.187767 5.531609 3.100514 0.000000 16 H 3.097985 1.804414 3.848518 3.693810 3.562384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182215 1.9907256 1.4981000 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 133.1321761187 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000002 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.714181008528E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.49D-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 -0.000249831 0.000196559 -0.000003530 2 6 -0.000254600 -0.000198196 -0.000006194 3 6 0.000103010 0.000012518 -0.000031845 4 6 0.000160247 -0.000010444 0.000043538 5 6 0.000152329 0.000006128 0.000031789 6 6 0.000107178 -0.000007222 -0.000025780 7 1 -0.000255544 -0.000132715 0.000179576 8 1 0.000215686 0.000137294 -0.000183380 9 1 0.000009198 -0.000001795 -0.000014311 10 1 0.000013182 0.000002619 0.000016280 11 1 0.000013520 -0.000000663 0.000008939 12 1 0.000008186 -0.000000532 -0.000002387 13 1 0.000008593 0.000000936 -0.000001170 14 1 -0.000253568 0.000127606 0.000177241 15 1 0.000213904 -0.000132613 -0.000181319 16 1 0.000008509 0.000000522 -0.000007448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255544 RMS 0.000121173 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579625907 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267086 0.658687 -0.422610 2 6 0 -2.264224 -0.668682 -0.423883 3 6 0 0.848214 -1.503399 0.629148 4 6 0 1.530939 -0.730832 -0.219566 5 6 0 1.525550 0.737481 -0.221452 6 6 0 0.842820 1.507213 0.629833 7 1 0 -1.471396 1.254203 -0.852600 8 1 0 -3.053959 -1.269136 0.005575 9 1 0 0.208597 -1.117100 1.410956 10 1 0 2.161463 -1.180222 -0.993151 11 1 0 2.147853 1.189483 -1.000154 12 1 0 0.867269 2.586649 0.598661 13 1 0 0.880613 -2.582702 0.600785 14 1 0 -1.466016 -1.259941 -0.855078 15 1 0 -3.059402 1.254906 0.007995 16 1 0 0.211266 1.118273 1.416850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327372 0.000000 3 C 3.935214 3.390117 0.000000 4 C 4.049319 3.801166 1.335398 0.000000 5 C 3.798784 4.047302 2.490752 1.468324 0.000000 6 C 3.391040 3.936821 3.010617 2.490749 1.335400 7 H 1.082891 2.123643 3.896221 3.654464 3.105968 8 H 2.125797 1.081046 3.958621 4.621877 5.004993 9 H 3.555896 3.111681 1.081462 2.134571 2.799748 10 H 4.828990 4.491374 2.112089 1.094507 2.162750 11 H 4.484082 4.821958 3.405187 2.162755 1.094506 12 H 3.818928 4.631309 4.090206 3.480752 2.127285 13 H 4.632705 3.821441 1.080162 2.127281 3.480752 14 H 2.123647 1.082891 2.760047 3.108950 3.652485 15 H 1.081046 2.125797 4.823229 5.006612 4.619757 16 H 3.120427 3.565046 2.810576 2.799746 2.134567 6 7 8 9 10 6 C 0.000000 7 H 2.759931 0.000000 8 H 4.825215 3.099711 0.000000 9 H 2.810589 3.683631 3.555627 0.000000 10 H 3.405173 4.375367 5.310930 3.097967 0.000000 11 H 2.112089 3.622834 5.840817 3.859338 2.369754 12 H 1.080163 3.057928 5.531262 3.848562 4.289303 13 H 4.090193 4.729282 4.190535 1.804431 2.479548 14 H 3.897798 2.514151 1.806203 2.821284 3.630981 15 H 3.959505 1.806207 2.524049 4.274872 5.847184 16 H 1.081449 2.828468 4.284053 2.235382 3.859332 11 12 13 14 15 11 H 0.000000 12 H 2.479552 0.000000 13 H 4.289322 5.169369 0.000000 14 H 4.368154 4.727984 3.062009 0.000000 15 H 5.304352 4.188218 5.531939 3.099714 0.000000 16 H 3.097959 1.804412 3.848532 3.691995 3.563819 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183517 1.9914229 1.4984745 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 133.1421429417 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.714172724973E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253451 0.000000164 -0.000008264 2 6 -0.000256263 -0.000001942 -0.000012583 3 6 0.000100688 0.000000623 -0.000019450 4 6 0.000167718 0.000000251 0.000034657 5 6 0.000157705 0.000000454 0.000025746 6 6 0.000106570 0.000000496 -0.000015720 7 1 -0.000002194 -0.000000940 0.000038493 8 1 -0.000040776 0.000000779 -0.000040580 9 1 0.000003119 -0.000000053 -0.000006024 10 1 0.000019691 0.000000025 0.000007542 11 1 0.000016421 0.000000016 0.000004713 12 1 0.000008461 0.000000059 -0.000001806 13 1 0.000009213 0.000000036 -0.000001005 14 1 -0.000002668 0.000000738 0.000037763 15 1 -0.000040321 -0.000000882 -0.000039886 16 1 0.000006088 0.000000174 -0.000003597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256263 RMS 0.000067325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004674705 Magnitude of analytic gradient = 0.0004664401 Magnitude of difference = 0.0000055865 Angle between gradients (degrees)= 0.6737 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859776064 at pt 121 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23217 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285300 0.658611 -0.423399 2 6 0 -2.282698 -0.668751 -0.425065 3 6 0 0.855511 -1.503341 0.627928 4 6 0 1.542993 -0.730809 -0.216974 5 6 0 1.536685 0.737511 -0.219670 6 6 0 0.850665 1.507251 0.628953 7 1 0 -1.474112 1.254061 -0.825056 8 1 0 -3.088035 -1.269189 -0.024100 9 1 0 0.211152 -1.117102 1.405891 10 1 0 2.178439 -1.180218 -0.986551 11 1 0 2.161236 1.189496 -0.996602 12 1 0 0.874553 2.586701 0.597253 13 1 0 0.888710 -2.582654 0.600242 14 1 0 -1.469245 -1.259992 -0.828312 15 1 0 -3.092983 1.254856 -0.020933 16 1 0 0.217094 1.118411 1.414403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 C 3.955252 3.413750 0.000000 4 C 4.077857 3.831848 1.335402 0.000000 5 C 3.828224 4.075224 2.490751 1.468336 0.000000 6 C 3.414954 3.957765 3.010597 2.490748 1.335397 7 H 1.083473 2.123914 3.891218 3.662294 3.114196 8 H 2.126085 1.081604 4.003938 4.666205 5.045110 9 H 3.568155 3.126133 1.081484 2.134646 2.799835 10 H 4.860390 4.525329 2.112129 1.094536 2.162785 11 H 4.514652 4.850597 3.405201 2.162780 1.094522 12 H 3.839782 4.648799 4.090202 3.480754 2.127272 13 H 4.650589 3.843450 1.080178 2.127266 3.480750 14 H 2.123897 1.083458 2.753969 3.118869 3.660066 15 H 1.081591 2.126064 4.859967 5.047135 4.662722 16 H 3.138615 3.581417 2.810641 2.799823 2.134619 6 7 8 9 10 6 C 0.000000 7 H 2.753695 0.000000 8 H 4.862968 3.100495 0.000000 9 H 2.810665 3.666014 3.598978 0.000000 10 H 3.405192 4.392371 5.354435 3.098061 0.000000 11 H 2.112107 3.639966 5.877563 3.859430 2.369798 12 H 1.080179 3.052068 5.563818 3.848656 4.289316 13 H 4.090183 4.725970 4.234323 1.804439 2.479544 14 H 3.894001 2.514060 1.807574 2.799253 3.651986 15 H 4.004799 1.807583 2.524052 4.310373 5.886416 16 H 1.081452 2.809583 4.323633 2.235537 3.859423 11 12 13 14 15 11 H 0.000000 12 H 2.479538 0.000000 13 H 4.289330 5.169375 0.000000 14 H 4.382774 4.724687 3.057802 0.000000 15 H 5.344439 4.230521 5.564730 3.100459 0.000000 16 H 3.098013 1.804400 3.848611 3.678357 3.610460 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259090 1.9636014 1.4816949 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 132.9579446856 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000004 0.000198 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713770945243E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing 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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-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 -0.000222828 0.000181753 -0.000006954 2 6 -0.000230932 -0.000183651 -0.000010873 3 6 0.000095695 0.000010149 -0.000021786 4 6 0.000141790 -0.000008283 0.000037728 5 6 0.000130407 0.000002555 0.000021470 6 6 0.000101843 -0.000003335 -0.000013506 7 1 -0.000244583 -0.000124247 0.000156043 8 1 0.000208679 0.000128125 -0.000159577 9 1 0.000008641 -0.000001691 -0.000012104 10 1 0.000011444 0.000002547 0.000014206 11 1 0.000011414 -0.000000118 0.000004502 12 1 0.000007590 -0.000000420 -0.000001900 13 1 0.000008203 0.000000902 -0.000000240 14 1 -0.000240870 0.000117022 0.000152550 15 1 0.000205257 -0.000121449 -0.000156435 16 1 0.000008249 0.000000139 -0.000003125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244583 RMS 0.000111016 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 = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.574831322 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284911 0.658612 -0.423285 2 6 0 -2.282307 -0.668750 -0.424951 3 6 0 0.855447 -1.503347 0.627972 4 6 0 1.542638 -0.730809 -0.217144 5 6 0 1.536363 0.737510 -0.219817 6 6 0 0.850580 1.507256 0.628984 7 1 0 -1.473207 1.254049 -0.822461 8 1 0 -3.088178 -1.269167 -0.026512 9 1 0 0.211421 -1.117113 1.406193 10 1 0 2.177782 -1.180218 -0.986950 11 1 0 2.160708 1.189493 -0.996914 12 1 0 0.874467 2.586706 0.597271 13 1 0 0.888596 -2.582660 0.600239 14 1 0 -1.468336 -1.260004 -0.825720 15 1 0 -3.093130 1.254862 -0.023345 16 1 0 0.217241 1.118423 1.414622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 C 3.954878 3.413312 0.000000 4 C 4.077146 3.831089 1.335390 0.000000 5 C 3.827501 4.074542 2.490750 1.468335 0.000000 6 C 3.414494 3.957368 3.010607 2.490746 1.335392 7 H 1.082935 2.123631 3.889681 3.660792 3.112476 8 H 2.125794 1.081057 4.004419 4.665901 5.044850 9 H 3.568174 3.126147 1.081469 2.134618 2.799823 10 H 4.859489 4.524360 2.112097 1.094521 2.162773 11 H 4.513802 4.849803 3.405195 2.162779 1.094520 12 H 3.839368 4.648457 4.090212 3.480752 2.127267 13 H 4.650226 3.843006 1.080178 2.127261 3.480751 14 H 2.123637 1.082934 2.751800 3.117111 3.658607 15 H 1.081057 2.125795 4.860369 5.046860 4.662452 16 H 3.138487 3.581307 2.810659 2.799821 2.134612 6 7 8 9 10 6 C 0.000000 7 H 2.751507 0.000000 8 H 4.863334 3.099723 0.000000 9 H 2.810674 3.664325 3.600433 0.000000 10 H 3.405176 4.391176 5.353568 3.098014 0.000000 11 H 2.112097 3.638673 5.876861 3.859414 2.369793 12 H 1.080180 3.050113 5.564119 3.848670 4.289300 13 H 4.090194 4.724672 4.234716 1.804428 2.479518 14 H 3.892463 2.514060 1.806296 2.797041 3.650553 15 H 4.005257 1.806304 2.524036 4.311600 5.885631 16 H 1.081451 2.807232 4.324726 2.235559 3.859406 11 12 13 14 15 11 H 0.000000 12 H 2.479525 0.000000 13 H 4.289325 5.169386 0.000000 14 H 4.381702 4.723432 3.055799 0.000000 15 H 5.343681 4.230933 5.565032 3.099727 0.000000 16 H 3.098003 1.804401 3.848630 3.676577 3.611776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260310 1.9642480 1.4820437 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 132.9672432754 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. Requested convergence on RMS density matrix=1.00D-08 within 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) = 0.713763733755E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227466 -0.000000026 -0.000010490 2 6 -0.000231703 -0.000002074 -0.000016901 3 6 0.000094858 0.000000817 -0.000011762 4 6 0.000147467 0.000000260 0.000030939 5 6 0.000133393 0.000000382 0.000018347 6 6 0.000103285 0.000000682 -0.000006547 7 1 -0.000004042 -0.000000950 0.000033630 8 1 -0.000034627 0.000000778 -0.000036180 9 1 0.000003450 -0.000000011 -0.000004761 10 1 0.000017128 0.000000014 0.000006577 11 1 0.000012522 -0.000000007 0.000002587 12 1 0.000007867 0.000000070 -0.000001317 13 1 0.000008910 0.000000058 -0.000000181 14 1 -0.000004749 0.000000619 0.000032550 15 1 -0.000033941 -0.000000808 -0.000035147 16 1 0.000007649 0.000000196 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231703 RMS 0.000060273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004183703 Magnitude of analytic gradient = 0.0004175822 Magnitude of difference = 0.0000051259 Angle between gradients (degrees)= 0.6943 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.866461853 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.49330 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001472 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49330 2 -0.04144 -11.23217 3 -0.04140 -10.97108 4 -0.04135 -10.71005 5 -0.04129 -10.44906 6 -0.04123 -10.18806 7 -0.04116 -9.92700 8 -0.04109 -9.66585 9 -0.04102 -9.40465 10 -0.04094 -9.14343 11 -0.04086 -8.88223 12 -0.04078 -8.62108 13 -0.04069 -8.35997 14 -0.04060 -8.09888 15 -0.04049 -7.83776 16 -0.04037 -7.57660 17 -0.04024 -7.31541 18 -0.04008 -7.05418 19 -0.03989 -6.79293 20 -0.03967 -6.53167 21 -0.03941 -6.27039 22 -0.03910 -6.00910 23 -0.03874 -5.74782 24 -0.03832 -5.48653 25 -0.03782 -5.22524 26 -0.03725 -4.96396 27 -0.03657 -4.70267 28 -0.03578 -4.44138 29 -0.03487 -4.18010 30 -0.03382 -3.91880 31 -0.03261 -3.65751 32 -0.03123 -3.39621 33 -0.02966 -3.13491 34 -0.02788 -2.87360 35 -0.02590 -2.61230 36 -0.02369 -2.35100 37 -0.02125 -2.08970 38 -0.01858 -1.82842 39 -0.01570 -1.56714 40 -0.01264 -1.30589 41 -0.00946 -1.04466 42 -0.00628 -0.78347 43 -0.00332 -0.52230 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00556 0.52254 48 -0.01248 0.78380 49 -0.02125 1.04506 50 -0.03113 1.30631 51 -0.04157 1.56757 52 -0.05220 1.82883 53 -0.06273 2.09010 54 -0.07289 2.35138 55 -0.08242 2.61266 56 -0.09108 2.87394 57 -0.09858 3.13520 58 -0.10460 3.39642 59 -0.10886 3.65735 60 -0.11120 3.91527 61 -0.11226 4.16561 62 -0.11300 4.42622 63 -0.11358 4.68749 64 -0.11401 4.94879 65 -0.11432 5.21011 66 -0.11452 5.47144 67 -0.11462 5.73278 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284911 0.658612 -0.423285 2 6 0 -2.282307 -0.668750 -0.424951 3 6 0 0.855447 -1.503347 0.627972 4 6 0 1.542638 -0.730809 -0.217144 5 6 0 1.536363 0.737510 -0.219817 6 6 0 0.850580 1.507256 0.628984 7 1 0 -1.473207 1.254049 -0.822461 8 1 0 -3.088178 -1.269167 -0.026512 9 1 0 0.211421 -1.117113 1.406193 10 1 0 2.177782 -1.180218 -0.986950 11 1 0 2.160708 1.189493 -0.996914 12 1 0 0.874467 2.586706 0.597271 13 1 0 0.888596 -2.582660 0.600239 14 1 0 -1.468336 -1.260004 -0.825720 15 1 0 -3.093130 1.254862 -0.023345 16 1 0 0.217241 1.118423 1.414622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327366 0.000000 3 C 3.954878 3.413312 0.000000 4 C 4.077146 3.831089 1.335390 0.000000 5 C 3.827501 4.074542 2.490750 1.468335 0.000000 6 C 3.414494 3.957368 3.010607 2.490746 1.335392 7 H 1.082935 2.123631 3.889681 3.660792 3.112476 8 H 2.125794 1.081057 4.004419 4.665901 5.044850 9 H 3.568174 3.126147 1.081469 2.134618 2.799823 10 H 4.859489 4.524360 2.112097 1.094521 2.162773 11 H 4.513802 4.849803 3.405195 2.162779 1.094520 12 H 3.839368 4.648457 4.090212 3.480752 2.127267 13 H 4.650226 3.843006 1.080178 2.127261 3.480751 14 H 2.123637 1.082934 2.751800 3.117111 3.658607 15 H 1.081057 2.125795 4.860369 5.046860 4.662452 16 H 3.138487 3.581307 2.810659 2.799821 2.134612 6 7 8 9 10 6 C 0.000000 7 H 2.751507 0.000000 8 H 4.863334 3.099723 0.000000 9 H 2.810674 3.664325 3.600433 0.000000 10 H 3.405176 4.391176 5.353568 3.098014 0.000000 11 H 2.112097 3.638673 5.876861 3.859414 2.369793 12 H 1.080180 3.050113 5.564119 3.848670 4.289300 13 H 4.090194 4.724672 4.234716 1.804428 2.479518 14 H 3.892463 2.514060 1.806296 2.797041 3.650553 15 H 4.005257 1.806304 2.524036 4.311600 5.885631 16 H 1.081451 2.807232 4.324726 2.235559 3.859406 11 12 13 14 15 11 H 0.000000 12 H 2.479525 0.000000 13 H 4.289325 5.169386 0.000000 14 H 4.381702 4.723432 3.055799 0.000000 15 H 5.343681 4.230933 5.565032 3.099727 0.000000 16 H 3.098003 1.804401 3.848630 3.676577 3.611776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260310 1.9642480 1.4820437 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288530 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.288630 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.114544 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324426 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.851818 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845123 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862931 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852578 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.852574 0.000000 0.000000 0.000000 14 H 0.000000 0.851809 0.000000 0.000000 15 H 0.000000 0.000000 0.859956 0.000000 16 H 0.000000 0.000000 0.000000 0.845181 Mulliken charges: 1 1 C -0.288530 2 C -0.288630 3 C -0.324467 4 C -0.114549 5 C -0.114544 6 C -0.324426 7 H 0.148182 8 H 0.140051 9 H 0.154877 10 H 0.137069 11 H 0.137067 12 H 0.147422 13 H 0.147426 14 H 0.148191 15 H 0.140044 16 H 0.154819 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000305 2 C -0.000387 3 C -0.022165 4 C 0.022520 5 C 0.022523 6 C -0.022185 APT charges: 1 1 C -0.288530 2 C -0.288630 3 C -0.324467 4 C -0.114549 5 C -0.114544 6 C -0.324426 7 H 0.148182 8 H 0.140051 9 H 0.154877 10 H 0.137069 11 H 0.137067 12 H 0.147422 13 H 0.147426 14 H 0.148191 15 H 0.140044 16 H 0.154819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000305 2 C -0.000387 3 C -0.022165 4 C 0.022520 5 C 0.022523 6 C -0.022185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0004 Z= -0.0384 Tot= 0.0949 N-N= 1.329672432754D+02 E-N=-2.239825793082D+02 KE=-2.079569626032D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.052 52.733 -15.583 -0.004 24.006 This type of calculation cannot be archived. A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 29 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 13:23:39 2017.