Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9680. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6 IRC2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(14,11)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=14,102=11/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=14,102=11/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=14,102=11/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38197 1.40961 0.50984 H -0.06551 1.03994 1.48023 H -0.27029 2.48027 0.40132 C -1.26149 0.70354 -0.28491 H -1.84877 1.21997 -1.04372 C -1.25894 -0.70756 -0.28524 H -1.84399 -1.22572 -1.0446 C -0.3773 -1.41091 0.50959 H -0.2616 -2.48107 0.40038 H -0.06272 -1.04064 1.48035 C 1.45503 0.69325 -0.25444 H 1.98173 1.25089 0.50981 H 1.29001 1.24457 -1.17228 C 1.45788 -0.6885 -0.25359 H 1.29562 -1.24175 -1.17075 H 1.98628 -1.24301 0.51176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381965 1.409612 0.509844 2 1 0 -0.065508 1.039942 1.480228 3 1 0 -0.270286 2.480269 0.401315 4 6 0 -1.261491 0.703541 -0.284912 5 1 0 -1.848767 1.219968 -1.043720 6 6 0 -1.258941 -0.707562 -0.285241 7 1 0 -1.843990 -1.225715 -1.044597 8 6 0 -0.377302 -1.410912 0.509588 9 1 0 -0.261596 -2.481070 0.400383 10 1 0 -0.062721 -1.040642 1.480351 11 6 0 1.455030 0.693247 -0.254440 12 1 0 1.981726 1.250891 0.509812 13 1 0 1.290012 1.244572 -1.172275 14 6 0 1.457875 -0.688502 -0.253590 15 1 0 1.295616 -1.241748 -1.170751 16 1 0 1.986283 -1.243011 0.511756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085563 0.000000 3 H 1.081923 1.811223 0.000000 4 C 1.379761 2.158532 2.147128 0.000000 5 H 2.145002 3.095599 2.483563 1.089669 0.000000 6 C 2.425628 2.755891 3.407501 1.411105 2.153731 7 H 3.390981 3.830266 4.278028 2.153707 2.445688 8 C 2.820528 2.654438 3.894158 2.425682 3.391092 9 H 3.894082 3.688095 4.961347 3.407516 4.278110 10 H 2.654721 2.080586 3.688389 2.755971 3.830307 11 C 2.114677 2.332661 2.569081 2.716711 3.437364 12 H 2.369014 2.275384 2.568015 3.383731 4.133654 13 H 2.377450 2.985813 2.537255 2.755049 3.141507 14 C 2.893082 2.883460 3.668317 3.055113 3.898775 15 H 3.559268 3.753193 4.333226 3.332815 3.995413 16 H 3.555982 3.218642 4.355125 3.869339 4.815951 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379761 2.144985 0.000000 9 H 2.147116 2.483516 1.081920 0.000000 10 H 2.158518 3.095567 1.085561 1.811274 0.000000 11 C 3.054317 3.897473 2.892864 3.667681 2.884344 12 H 3.869053 4.815171 3.556713 4.355686 3.220688 13 H 3.330888 3.992567 3.558117 4.331414 3.753467 14 C 2.717067 3.437529 2.114756 2.568572 2.332974 15 H 2.755947 3.142180 2.377143 2.535605 2.985610 16 H 3.384286 4.134432 2.369542 2.568687 2.275422 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083333 1.818770 0.000000 14 C 1.381752 2.149057 2.146843 0.000000 15 H 2.146915 3.083551 2.486327 1.083325 0.000000 16 H 2.149042 2.493907 3.083638 1.082797 1.818750 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991373 3.8662465 2.4556664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471389617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860219364 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=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-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 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268480 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153852 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280256 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280400 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862559 Mulliken charges: 1 1 C -0.268480 2 H 0.149214 3 H 0.134661 4 C -0.153852 5 H 0.137498 6 C -0.153958 7 H 0.137507 8 C -0.268397 9 H 0.134657 10 H 0.149198 11 C -0.280256 12 H 0.137454 13 H 0.143849 14 C -0.280400 15 H 0.143864 16 H 0.137441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 4 C -0.016354 6 C -0.016451 8 C 0.015458 11 C 0.001046 14 C 0.000905 APT charges: 1 1 C -0.268480 2 H 0.149214 3 H 0.134661 4 C -0.153852 5 H 0.137498 6 C -0.153958 7 H 0.137507 8 C -0.268397 9 H 0.134657 10 H 0.149198 11 C -0.280256 12 H 0.137454 13 H 0.143849 14 C -0.280400 15 H 0.143864 16 H 0.137441 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 4 C -0.016354 6 C -0.016451 8 C 0.015458 11 C 0.001046 14 C 0.000905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0011 Z= 0.1477 Tot= 0.5519 N-N= 1.440471389617D+02 E-N=-2.461442475418D+02 KE=-2.102707766008D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.022 60.150 7.642 0.011 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002005 -0.000003673 0.000013865 2 1 -0.000005593 0.000001756 0.000002978 3 1 0.000007272 -0.000003017 -0.000006873 4 6 -0.000000822 -0.000008575 -0.000005659 5 1 0.000002428 -0.000000189 -0.000001843 6 6 -0.000008637 -0.000001722 -0.000003793 7 1 -0.000003463 -0.000000272 0.000002843 8 6 0.000017876 -0.000005984 -0.000004796 9 1 -0.000008533 -0.000004141 0.000008305 10 1 0.000003511 0.000001316 -0.000005932 11 6 0.000025813 0.000018332 -0.000005981 12 1 -0.000002199 0.000000224 0.000002317 13 1 0.000002484 0.000002680 -0.000000244 14 6 -0.000024751 -0.000000914 0.000008255 15 1 -0.000003914 0.000004110 -0.000002312 16 1 0.000000536 0.000000069 -0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025813 RMS 0.000007851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 14 11 0 0 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 -0.338089 1.404819 0.509568 2 1 0 -0.052251 1.043854 1.493486 3 1 0 -0.238490 2.477128 0.402114 4 6 0 -1.236526 0.697735 -0.282907 5 1 0 -1.827414 1.222648 -1.032788 6 6 0 -1.233997 -0.701680 -0.283233 7 1 0 -1.822653 -1.228338 -1.033651 8 6 0 -0.333440 -1.405980 0.509320 9 1 0 -0.229830 -2.477838 0.401194 10 1 0 -0.049446 -1.044526 1.493590 11 6 0 1.465433 0.700566 -0.243689 12 1 0 2.018584 1.248274 0.509700 13 1 0 1.326620 1.241977 -1.172264 14 6 0 1.468297 -0.695786 -0.242845 15 1 0 1.332249 -1.239017 -1.170756 16 1 0 2.023083 -1.240284 0.511663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086321 0.000000 3 H 1.082272 1.811091 0.000000 4 C 1.391105 2.162840 2.152108 0.000000 5 H 2.151776 3.092771 2.481400 1.089497 0.000000 6 C 2.422504 2.756835 3.400817 1.399417 2.148724 7 H 3.393961 3.831918 4.278021 2.148701 2.450991 8 C 2.810804 2.655059 3.885748 2.422562 3.394075 9 H 3.885678 3.691469 4.954973 3.400837 4.278104 10 H 2.655355 2.088382 3.691762 2.756914 3.831949 11 C 2.077513 2.332164 2.544913 2.702245 3.426089 12 H 2.361867 2.301734 2.572166 3.395153 4.143867 13 H 2.371989 3.007783 2.540439 2.767105 3.157176 14 C 2.870836 2.890200 3.660120 3.042955 3.894370 15 H 3.550125 3.771806 4.330227 3.337347 4.007780 16 H 3.545661 3.238560 4.352684 3.874572 4.824696 6 7 8 9 10 6 C 0.000000 7 H 1.089500 0.000000 8 C 1.391108 2.151759 0.000000 9 H 2.152099 2.481353 1.082268 0.000000 10 H 2.162823 3.092732 1.086319 1.811146 0.000000 11 C 3.042167 3.893098 2.870628 3.659514 2.891081 12 H 3.874319 4.823965 3.546419 4.353280 3.240636 13 H 3.335407 4.004945 3.548972 4.328433 3.772060 14 C 2.702603 3.426271 2.077591 2.544431 2.332460 15 H 2.768040 3.157897 2.371719 2.538857 3.007598 16 H 3.395662 4.144613 2.362342 2.572811 2.301712 11 12 13 14 15 11 C 0.000000 12 H 1.083308 0.000000 13 H 1.083811 1.818752 0.000000 14 C 1.396356 2.156040 2.153792 0.000000 15 H 2.153874 3.079221 2.481001 1.083803 0.000000 16 H 2.156022 2.488563 3.079333 1.083303 1.818732 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149404 3.9047055 2.4736839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645971110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.050551 0.000079 0.008199 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111549937554 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-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=2.27D-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 0.015818910 -0.003648204 -0.003205795 2 1 -0.001155856 0.000423260 0.000481714 3 1 0.000265113 -0.000207253 -0.000180665 4 6 -0.002127114 -0.005708400 -0.002617661 5 1 -0.000439001 0.000180068 0.000565890 6 6 -0.002154868 0.005689934 -0.002612983 7 1 -0.000445857 -0.000182646 0.000571595 8 6 0.015828305 0.003689103 -0.003217494 9 1 0.000247233 0.000200312 -0.000164730 10 1 -0.001144962 -0.000424710 0.000471495 11 6 -0.013987685 0.008156455 0.005655605 12 1 0.000798496 -0.000322763 -0.000481541 13 1 0.000859661 -0.000315908 -0.000222868 14 6 -0.014014148 -0.008181221 0.005666261 15 1 0.000854874 0.000327443 -0.000225703 16 1 0.000796899 0.000324529 -0.000483121 ------------------------------------------------------------------- Cartesian Forces: Max 0.015828305 RMS 0.005070953 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 = 0.000020160 at pt 45 Maximum DWI gradient std dev = 0.028268814 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320807 1.400827 0.505780 2 1 0 -0.067099 1.048914 1.502119 3 1 0 -0.235501 2.474858 0.399879 4 6 0 -1.238791 0.691554 -0.285716 5 1 0 -1.833761 1.225413 -1.025485 6 6 0 -1.236296 -0.695522 -0.286031 7 1 0 -1.829100 -1.231148 -1.026265 8 6 0 -0.316149 -1.401944 0.505520 9 1 0 -0.227041 -2.475621 0.399139 10 1 0 -0.064152 -1.049589 1.502129 11 6 0 1.450027 0.709226 -0.237423 12 1 0 2.030480 1.244963 0.504318 13 1 0 1.338057 1.238721 -1.176704 14 6 0 1.452856 -0.704471 -0.236575 15 1 0 1.343618 -1.235625 -1.175236 16 1 0 2.034926 -1.236947 0.506249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086692 0.000000 3 H 1.082605 1.810140 0.000000 4 C 1.404361 2.167238 2.157963 0.000000 5 H 2.159763 3.088855 2.479356 1.089152 0.000000 6 C 2.420695 2.758181 3.394609 1.387078 2.143303 7 H 3.398441 3.833543 4.278775 2.143282 2.456566 8 C 2.802775 2.657431 3.879079 2.420755 3.398548 9 H 3.879048 3.696552 4.950486 3.394652 4.278873 10 H 2.657653 2.098505 3.696760 2.758214 3.833534 11 C 2.041205 2.333038 2.522819 2.689310 3.416248 12 H 2.356448 2.331068 2.580353 3.408600 4.156085 13 H 2.368304 3.030938 2.547495 2.780899 3.175449 14 C 2.851184 2.899600 3.655647 3.032535 3.892131 15 H 3.542175 3.791764 4.329236 3.342768 4.021799 16 H 3.536570 3.261200 4.352430 3.881178 4.834890 6 7 8 9 10 6 C 0.000000 7 H 1.089154 0.000000 8 C 1.404370 2.159758 0.000000 9 H 2.157964 2.479330 1.082608 0.000000 10 H 2.167211 3.088815 1.086686 1.810163 0.000000 11 C 3.031833 3.891014 2.851031 3.655273 2.900380 12 H 3.880974 4.834270 3.537342 4.353184 3.263139 13 H 3.340942 4.019175 3.541100 4.327720 3.791926 14 C 2.689622 3.416465 2.041214 2.522531 2.333134 15 H 2.781789 3.176216 2.368001 2.546216 3.030628 16 H 3.409067 4.156840 2.356857 2.581139 2.330881 11 12 13 14 15 11 C 0.000000 12 H 1.083569 0.000000 13 H 1.084044 1.818056 0.000000 14 C 1.413700 2.163993 2.161716 0.000000 15 H 2.161772 3.073435 2.474353 1.084040 0.000000 16 H 2.163965 2.481915 3.073580 1.083570 1.818049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259222 3.9384343 2.4887160 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2407604500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000202 0.000001 0.000166 Rot= 1.000000 0.000001 -0.000054 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107292414309 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=3.64D-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=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-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=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-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 0.032920580 -0.007808254 -0.007429619 2 1 -0.002357440 0.000867463 0.001119963 3 1 0.000495742 -0.000407235 -0.000363631 4 6 -0.004014346 -0.010464349 -0.005174552 5 1 -0.001040570 0.000450128 0.001251765 6 6 -0.004059183 0.010439228 -0.005163280 7 1 -0.001045845 -0.000455804 0.001257322 8 6 0.032908939 0.007908547 -0.007425299 9 1 0.000485788 0.000406850 -0.000355807 10 1 -0.002349003 -0.000873203 0.001116727 11 6 -0.029499404 0.016228465 0.012090463 12 1 0.001765054 -0.000644091 -0.000960310 13 1 0.001761318 -0.000631185 -0.000540453 14 6 -0.029486955 -0.016307907 0.012080762 15 1 0.001760442 0.000643974 -0.000543958 16 1 0.001754883 0.000647373 -0.000960093 ------------------------------------------------------------------- Cartesian Forces: Max 0.032920580 RMS 0.010512515 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 = 0.000013478 at pt 17 Maximum DWI gradient std dev = 0.010499583 at pt 13 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 = 0.52255 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303426 1.396759 0.501750 2 1 0 -0.081617 1.054211 1.509660 3 1 0 -0.232444 2.472513 0.397628 4 6 0 -1.240882 0.686192 -0.288446 5 1 0 -1.840688 1.228460 -1.017470 6 6 0 -1.238409 -0.690172 -0.288756 7 1 0 -1.836052 -1.234232 -1.018222 8 6 0 -0.298775 -1.397821 0.501493 9 1 0 -0.224035 -2.473279 0.396928 10 1 0 -0.078628 -1.054926 1.509648 11 6 0 1.434422 0.717725 -0.230989 12 1 0 2.041908 1.241097 0.498663 13 1 0 1.348932 1.234906 -1.180499 14 6 0 1.437261 -0.713015 -0.230147 15 1 0 1.354493 -1.231736 -1.179053 16 1 0 2.046290 -1.233060 0.500598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087392 0.000000 3 H 1.083110 1.808575 0.000000 4 C 1.417088 2.170833 2.163004 0.000000 5 H 2.167839 3.084004 2.477220 1.088714 0.000000 6 C 2.419581 2.759590 3.389051 1.376366 2.138905 7 H 3.403141 3.834736 4.279737 2.138885 2.462696 8 C 2.794584 2.660079 3.872296 2.419645 3.403248 9 H 3.872271 3.701573 4.945799 3.389096 4.279832 10 H 2.660291 2.109139 3.701766 2.759613 3.834714 11 C 2.004522 2.332692 2.500576 2.676106 3.406720 12 H 2.350496 2.359321 2.588294 3.421135 4.168137 13 H 2.363566 3.052224 2.553998 2.793560 3.193790 14 C 2.831397 2.908093 3.650973 3.022189 3.890263 15 H 3.533098 3.810137 4.327326 3.347775 4.035821 16 H 3.526630 3.282957 4.351380 3.887367 4.844813 6 7 8 9 10 6 C 0.000000 7 H 1.088715 0.000000 8 C 1.417100 2.167837 0.000000 9 H 2.163004 2.477194 1.083111 0.000000 10 H 2.170805 3.083962 1.087390 1.808595 0.000000 11 C 3.021512 3.889200 2.831261 3.650653 2.908853 12 H 3.887198 4.844251 3.527420 4.352176 3.284887 13 H 3.345962 4.033249 3.532038 4.325868 3.810268 14 C 2.676409 3.406950 2.004515 2.500331 2.332747 15 H 2.794470 3.194598 2.363285 2.552821 3.051919 16 H 3.421558 4.168861 2.350847 2.589067 2.359066 11 12 13 14 15 11 C 0.000000 12 H 1.084135 0.000000 13 H 1.084598 1.816546 0.000000 14 C 1.430743 2.171478 2.169186 0.000000 15 H 2.169242 3.066296 2.466649 1.084594 0.000000 16 H 2.171444 2.474162 3.066472 1.084137 1.816538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371671 3.9732777 2.5036082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3271598106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100370733258 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-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=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.59D-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=1.83D-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 0.046289175 -0.011351676 -0.011357414 2 1 -0.003175908 0.001229880 0.001421621 3 1 0.000737129 -0.000572533 -0.000535485 4 6 -0.004953344 -0.012423572 -0.006890558 5 1 -0.001584811 0.000710980 0.001895188 6 6 -0.005003305 0.012395649 -0.006877653 7 1 -0.001589400 -0.000719205 0.001900553 8 6 0.046266572 0.011499033 -0.011342756 9 1 0.000727868 0.000572666 -0.000528716 10 1 -0.003167890 -0.001239484 0.001417327 11 6 -0.041976397 0.021884075 0.017461391 12 1 0.002377775 -0.000975894 -0.001338674 13 1 0.002316366 -0.000956987 -0.000663390 14 6 -0.041944949 -0.022005248 0.017443183 15 1 0.002317300 0.000972760 -0.000667839 16 1 0.002363822 0.000979556 -0.001336778 ------------------------------------------------------------------- Cartesian Forces: Max 0.046289175 RMS 0.014734490 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006500315 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 = 0.78382 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285951 1.392414 0.497266 2 1 0 -0.095390 1.059610 1.515935 3 1 0 -0.228906 2.469951 0.395112 4 6 0 -1.242619 0.681839 -0.290974 5 1 0 -1.848069 1.231839 -1.008697 6 6 0 -1.240163 -0.685829 -0.291279 7 1 0 -1.843450 -1.237648 -1.009428 8 6 0 -0.281309 -1.393420 0.497015 9 1 0 -0.220534 -2.470715 0.394438 10 1 0 -0.092369 -1.060367 1.515905 11 6 0 1.418461 0.725772 -0.224304 12 1 0 2.052377 1.236692 0.492929 13 1 0 1.358848 1.230564 -1.183438 14 6 0 1.421313 -0.721108 -0.223469 15 1 0 1.364416 -1.227326 -1.182013 16 1 0 2.056698 -1.228639 0.494873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088466 0.000000 3 H 1.083870 1.806414 0.000000 4 C 1.428793 2.173422 2.166949 0.000000 5 H 2.175757 3.078200 2.474932 1.088208 0.000000 6 C 2.418970 2.760994 3.384187 1.367671 2.135811 7 H 3.407808 3.835436 4.280862 2.135792 2.469492 8 C 2.785838 2.662728 3.865070 2.419038 3.407916 9 H 3.865050 3.706293 4.940672 3.384235 4.280953 10 H 2.662937 2.119979 3.706476 2.761009 3.835402 11 C 1.967256 2.330585 2.477833 2.662277 3.397292 12 H 2.343512 2.385540 2.595140 3.432108 4.179520 13 H 2.357186 3.070936 2.559075 2.804500 3.211674 14 C 2.810905 2.914939 3.645370 3.011536 3.888373 15 H 3.522318 3.826230 4.323871 3.351939 4.049394 16 H 3.515384 3.303048 4.348965 3.892682 4.854057 6 7 8 9 10 6 C 0.000000 7 H 1.088208 0.000000 8 C 1.428809 2.175758 0.000000 9 H 2.166949 2.474904 1.083872 0.000000 10 H 2.173390 3.078153 1.088466 1.806431 0.000000 11 C 3.010878 3.887352 2.810782 3.645089 2.915687 12 H 3.892543 4.853546 3.516191 4.349791 3.304981 13 H 3.350130 4.046859 3.521269 4.322453 3.826337 14 C 2.662573 3.397532 1.967238 2.477618 2.330612 15 H 2.805433 3.212522 2.356933 2.557983 3.070645 16 H 3.432487 4.180210 2.343807 2.595886 2.385228 11 12 13 14 15 11 C 0.000000 12 H 1.085040 0.000000 13 H 1.085498 1.814174 0.000000 14 C 1.446884 2.178176 2.175883 0.000000 15 H 2.175941 3.057794 2.457897 1.085495 0.000000 16 H 2.178138 2.465335 3.058006 1.085042 1.814167 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498388 4.0105464 2.5189664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4348128444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000110 0.000000 0.000166 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915954291420E-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=3.89D-04 Max=3.66D-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=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-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 0.054828470 -0.014156115 -0.014778327 2 1 -0.003507229 0.001451636 0.001370310 3 1 0.001008249 -0.000720248 -0.000704241 4 6 -0.004780231 -0.011856970 -0.007535008 5 1 -0.001975318 0.000922319 0.002425780 6 6 -0.004826866 0.011829649 -0.007521744 7 1 -0.001978933 -0.000932264 0.002430968 8 6 0.054796618 0.014333231 -0.014757492 9 1 0.000999277 0.000721526 -0.000698054 10 1 -0.003499296 -0.001462697 0.001366233 11 6 -0.050531094 0.024397596 0.021351360 12 1 0.002536299 -0.001269063 -0.001561834 13 1 0.002450075 -0.001244485 -0.000574804 14 6 -0.050491687 -0.024547856 0.021325935 15 1 0.002451651 0.001261760 -0.000579851 16 1 0.002520017 0.001271982 -0.001559230 ------------------------------------------------------------------- Cartesian Forces: Max 0.054828470 RMS 0.017438468 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004529556 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 = 1.04509 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268434 1.387785 0.492307 2 1 0 -0.108118 1.064997 1.520827 3 1 0 -0.224738 2.467151 0.392261 4 6 0 -1.243970 0.678416 -0.293279 5 1 0 -1.855771 1.235517 -0.999178 6 6 0 -1.241528 -0.682414 -0.293580 7 1 0 -1.851164 -1.241365 -0.999891 8 6 0 -0.263803 -1.388734 0.492064 9 1 0 -0.216397 -2.467908 0.391609 10 1 0 -0.105069 -1.065795 1.520783 11 6 0 1.402168 0.733291 -0.217371 12 1 0 2.061574 1.231798 0.487268 13 1 0 1.367532 1.225744 -1.185427 14 6 0 1.405032 -0.728676 -0.216544 15 1 0 1.373107 -1.222443 -1.184022 16 1 0 2.065833 -1.223735 0.489222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089838 0.000000 3 H 1.084873 1.803690 0.000000 4 C 1.439451 2.174991 2.169878 0.000000 5 H 2.183427 3.071449 2.472508 1.087638 0.000000 6 C 2.418729 2.762270 3.379940 1.360832 2.133922 7 H 3.412348 3.835562 4.282107 2.133903 2.476887 8 C 2.776523 2.665218 3.857374 2.418801 3.412457 9 H 3.857358 3.710563 4.935066 3.379990 4.282195 10 H 2.665428 2.130794 3.710740 2.762280 3.835518 11 C 1.929486 2.326441 2.454535 2.647795 3.387864 12 H 2.335229 2.409073 2.600451 3.441236 4.189885 13 H 2.348922 3.086616 2.562327 2.813439 3.228695 14 C 2.789689 2.919819 3.638695 3.000501 3.886311 15 H 3.509704 3.839611 4.318666 3.354963 4.062190 16 H 3.502691 3.320929 4.344969 3.896830 4.862328 6 7 8 9 10 6 C 0.000000 7 H 1.087639 0.000000 8 C 1.439469 2.183429 0.000000 9 H 2.169877 2.472477 1.084875 0.000000 10 H 2.174956 3.071396 1.089840 1.803705 0.000000 11 C 2.999859 3.885328 2.789578 3.638445 2.920557 12 H 3.896718 4.861862 3.503511 4.345817 3.322865 13 H 3.353155 4.059687 3.508664 4.317284 3.839698 14 C 2.648085 3.388111 1.929459 2.454345 2.326449 15 H 2.814397 3.229580 2.348699 2.561311 3.086343 16 H 3.441576 4.190541 2.335473 2.601167 2.408709 11 12 13 14 15 11 C 0.000000 12 H 1.086205 0.000000 13 H 1.086666 1.810978 0.000000 14 C 1.461970 2.184000 2.181719 0.000000 15 H 2.181778 3.048031 2.448194 1.086664 0.000000 16 H 2.183958 2.455537 3.048281 1.086208 1.810971 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642998 4.0505476 2.5349473 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5674295712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817174937007E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=6.87D-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=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-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 0.059541801 -0.016240746 -0.017622150 2 1 -0.003467858 0.001550595 0.001106296 3 1 0.001288452 -0.000843971 -0.000866185 4 6 -0.003897029 -0.010038946 -0.007438867 5 1 -0.002219761 0.001079685 0.002842793 6 6 -0.003936381 0.010014437 -0.007425723 7 1 -0.002222392 -0.001090712 0.002847724 8 6 0.059502319 0.016434737 -0.017597274 9 1 0.001279820 0.000846485 -0.000860481 10 1 -0.003460111 -0.001561633 0.001102600 11 6 -0.055858774 0.024636768 0.023976677 12 1 0.002366202 -0.001497563 -0.001640913 13 1 0.002276147 -0.001469468 -0.000362975 14 6 -0.055818823 -0.024805503 0.023944936 15 1 0.002277545 0.001486932 -0.000368321 16 1 0.002348844 0.001498903 -0.001638136 ------------------------------------------------------------------- Cartesian Forces: Max 0.059541801 RMS 0.018979383 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 = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303475 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250928 1.382899 0.486882 2 1 0 -0.119586 1.070284 1.524314 3 1 0 -0.219855 2.464120 0.389027 4 6 0 -1.244932 0.675783 -0.295361 5 1 0 -1.863689 1.239452 -0.988915 6 6 0 -1.242500 -0.679788 -0.295659 7 1 0 -1.859090 -1.245340 -0.989611 8 6 0 -0.246309 -1.383792 0.486647 9 1 0 -0.211543 -2.464867 0.388393 10 1 0 -0.116511 -1.071119 1.524258 11 6 0 1.385592 0.740251 -0.210205 12 1 0 2.069302 1.226488 0.481826 13 1 0 1.374798 1.220509 -1.186452 14 6 0 1.388467 -0.735686 -0.209389 15 1 0 1.380377 -1.217151 -1.185065 16 1 0 2.073501 -1.218423 0.483789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091441 0.000000 3 H 1.086085 1.800475 0.000000 4 C 1.449125 2.175604 2.171939 0.000000 5 H 2.190788 3.063794 2.469965 1.087014 0.000000 6 C 2.418732 2.763329 3.376204 1.355574 2.133064 7 H 3.416703 3.835076 4.283437 2.133047 2.484797 8 C 2.766695 2.667452 3.849241 2.418808 3.416813 9 H 3.849228 3.714305 4.928994 3.376255 4.283521 10 H 2.667662 2.141405 3.714477 2.763334 3.835024 11 C 1.891329 2.320138 2.430692 2.632692 3.378375 12 H 2.325502 2.429488 2.603956 3.448397 4.199008 13 H 2.338676 3.099032 2.563517 2.820241 3.244562 14 C 2.767817 2.922580 3.630918 2.989052 3.883987 15 H 3.495257 3.850062 4.311643 3.356638 4.073983 16 H 3.488532 3.336240 4.339307 3.899627 4.869442 6 7 8 9 10 6 C 0.000000 7 H 1.087015 0.000000 8 C 1.449144 2.190791 0.000000 9 H 2.171936 2.469930 1.086088 0.000000 10 H 2.175566 3.063735 1.091443 1.800487 0.000000 11 C 2.988424 3.883041 2.767717 3.630694 2.923309 12 H 3.899539 4.869017 3.489361 4.340171 3.338179 13 H 3.354831 4.071510 3.494228 4.310292 3.850131 14 C 2.632975 3.378627 1.891296 2.430523 2.320130 15 H 2.821221 3.245480 2.338482 2.562572 3.098779 16 H 3.448699 4.199631 2.325698 2.604640 2.429079 11 12 13 14 15 11 C 0.000000 12 H 1.087563 0.000000 13 H 1.088036 1.807076 0.000000 14 C 1.475940 2.188936 2.186673 0.000000 15 H 2.186733 3.037188 2.437667 1.088034 0.000000 16 H 2.188892 2.444915 3.037479 1.087566 1.807068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807305 4.0933789 2.5516171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7267338558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000016 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712729777606E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=3.26D-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 0.061496748 -0.017617736 -0.019836099 2 1 -0.003192292 0.001561290 0.000748398 3 1 0.001552023 -0.000935226 -0.001014943 4 6 -0.002696540 -0.007936369 -0.006943280 5 1 -0.002348253 0.001186657 0.003163300 6 6 -0.002728007 0.007915653 -0.006930397 7 1 -0.002349991 -0.001198272 0.003167938 8 6 0.061451292 0.017819270 -0.019808721 9 1 0.001543845 0.000938929 -0.001009684 10 1 -0.003184848 -0.001571392 0.000745149 11 6 -0.058705742 0.023524013 0.025591081 12 1 0.002004198 -0.001655669 -0.001606417 13 1 0.001919674 -0.001628440 -0.000105633 14 6 -0.058669197 -0.023702956 0.025554204 15 1 0.001920399 0.001645165 -0.000111067 16 1 0.001986690 0.001655084 -0.001603830 ------------------------------------------------------------------- Cartesian Forces: Max 0.061496748 RMS 0.019695745 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475518 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 = 1.56761 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233482 1.377804 0.481018 2 1 0 -0.129677 1.075419 1.526450 3 1 0 -0.214229 2.460890 0.385377 4 6 0 -1.245519 0.673786 -0.297233 5 1 0 -1.871747 1.243605 -0.977896 6 6 0 -1.243095 -0.677796 -0.297527 7 1 0 -1.867152 -1.249533 -0.978577 8 6 0 -0.228877 -1.378639 0.480790 9 1 0 -0.205943 -2.461623 0.384760 10 1 0 -0.126578 -1.076286 1.526383 11 6 0 1.368791 0.746654 -0.202831 12 1 0 2.075478 1.220840 0.476727 13 1 0 1.380560 1.214924 -1.186561 14 6 0 1.371676 -0.742140 -0.202025 15 1 0 1.386141 -1.211511 -1.185193 16 1 0 2.079618 -1.212779 0.478698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093224 0.000000 3 H 1.087471 1.796866 0.000000 4 C 1.457921 2.175369 2.173305 0.000000 5 H 2.197806 3.055297 2.467318 1.086350 0.000000 6 C 2.418872 2.764119 3.372873 1.351584 2.133047 7 H 3.420847 3.833977 4.284829 2.133029 2.493142 8 C 2.756447 2.669390 3.840742 2.418953 3.420958 9 H 3.840732 3.717518 4.922520 3.372925 4.284909 10 H 2.669602 2.151707 3.717687 2.764120 3.833917 11 C 1.852911 2.311688 2.406355 2.617029 3.368794 12 H 2.314294 2.446584 2.605538 3.453593 4.206784 13 H 2.326475 3.108168 2.562572 2.824895 3.259121 14 C 2.745404 2.923219 3.622090 2.977184 3.881359 15 H 3.479079 3.857559 4.302837 3.356852 4.084654 16 H 3.472975 3.348824 4.332007 3.900992 4.875323 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 C 1.457943 2.197810 0.000000 9 H 2.173301 2.467279 1.087475 0.000000 10 H 2.175328 3.055231 1.093228 1.796875 0.000000 11 C 2.976571 3.880447 2.745314 3.621890 2.923939 12 H 3.900925 4.874934 3.473810 4.332883 3.350764 13 H 3.355047 4.082210 3.478062 4.301516 3.857613 14 C 2.617306 3.369048 1.852872 2.406204 2.311669 15 H 2.825895 3.260069 2.326309 2.561692 3.107934 16 H 3.453861 4.207374 2.314447 2.606190 2.446136 11 12 13 14 15 11 C 0.000000 12 H 1.089063 0.000000 13 H 1.089560 1.802630 0.000000 14 C 1.488797 2.193019 2.190774 0.000000 15 H 2.190832 3.025475 2.426441 1.089559 0.000000 16 H 2.192973 2.433623 3.025807 1.089067 1.802622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991682 4.1389963 2.5689755 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9128949280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606414473739E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 0.061384357 -0.018302734 -0.021388009 2 1 -0.002783539 0.001514562 0.000373161 3 1 0.001777971 -0.000988914 -0.001145941 4 6 -0.001423689 -0.006020406 -0.006261187 5 1 -0.002388047 0.001248472 0.003402252 6 6 -0.001448258 0.006003703 -0.006248570 7 1 -0.002389028 -0.001260296 0.003406584 8 6 0.061334613 0.018504753 -0.021359315 9 1 0.001770366 0.000993663 -0.001141112 10 1 -0.002776492 -0.001523221 0.000370383 11 6 -0.059564257 0.021652077 0.026359755 12 1 0.001551786 -0.001746550 -0.001488560 13 1 0.001476261 -0.001726394 0.000146622 14 6 -0.059532890 -0.021834556 0.026319091 15 1 0.001476051 0.001741809 0.000141253 16 1 0.001534794 0.001744033 -0.001486406 ------------------------------------------------------------------- Cartesian Forces: Max 0.061384357 RMS 0.019788218 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= -0.0038860139 Current lowest Hessian eigenvalue = 0.0003134375 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967104 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82888 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216138 1.372555 0.474747 2 1 0 -0.138360 1.080393 1.527337 3 1 0 -0.207864 2.457506 0.381278 4 6 0 -1.245752 0.672277 -0.298915 5 1 0 -1.879905 1.247945 -0.966081 6 6 0 -1.243335 -0.676291 -0.299205 7 1 0 -1.875312 -1.253913 -0.966748 8 6 0 -0.211547 -1.373333 0.474528 9 1 0 -0.199603 -2.458221 0.380677 10 1 0 -0.135239 -1.081287 1.527262 11 6 0 1.351822 0.752519 -0.195270 12 1 0 2.080107 1.214919 0.472068 13 1 0 1.384818 1.209031 -1.185843 14 6 0 1.354715 -0.748058 -0.194477 15 1 0 1.390396 -1.205569 -1.184494 16 1 0 2.084191 -1.206869 0.474045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095150 0.000000 3 H 1.089001 1.792965 0.000000 4 C 1.465963 2.174413 2.174147 0.000000 5 H 2.204458 3.046011 2.464576 1.085658 0.000000 6 C 2.419071 2.764627 3.369858 1.348570 2.133689 7 H 3.424778 3.832291 4.286279 2.133672 2.501863 8 C 2.745892 2.671055 3.831975 2.419156 3.424890 9 H 3.831967 3.720265 4.915734 3.369910 4.286355 10 H 2.671268 2.161682 3.720431 2.764624 3.832224 11 C 1.814350 2.301200 2.381598 2.600879 3.359115 12 H 2.301651 2.460343 2.605202 3.456909 4.213201 13 H 2.312436 3.114156 2.559530 2.827481 3.272343 14 C 2.722579 2.921840 3.612310 2.964910 3.878423 15 H 3.461323 3.862221 4.292342 3.355568 4.094180 16 H 3.456145 3.358679 4.323166 3.900920 4.879972 6 7 8 9 10 6 C 0.000000 7 H 1.085660 0.000000 8 C 1.465986 2.204462 0.000000 9 H 2.174141 2.464531 1.089006 0.000000 10 H 2.174369 3.045939 1.095154 1.792972 0.000000 11 C 2.964311 3.877544 2.722498 3.612130 2.922552 12 H 3.900872 4.879618 3.456983 4.324048 3.360618 13 H 3.353767 4.091766 3.460320 4.291050 3.862262 14 C 2.601150 3.359370 1.814307 2.381462 2.301171 15 H 2.828500 3.273317 2.312297 2.558709 3.113941 16 H 3.457145 4.213759 2.301765 2.605823 2.459858 11 12 13 14 15 11 C 0.000000 12 H 1.090667 0.000000 13 H 1.091204 1.797812 0.000000 14 C 1.500580 2.196305 2.194063 0.000000 15 H 2.194120 3.013082 2.414608 1.091203 0.000000 16 H 2.196257 2.421792 3.013457 1.090671 1.797805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195499 4.1872774 2.5869768 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1250930889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501179728224E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.059578009 -0.018307277 -0.022251490 2 1 -0.002314029 0.001434504 0.000026280 3 1 0.001950770 -0.001001939 -0.001256185 4 6 -0.000213115 -0.004447282 -0.005504963 5 1 -0.002359680 0.001270084 0.003568372 6 6 -0.000232280 0.004434396 -0.005492591 7 1 -0.002360055 -0.001281822 0.003572400 8 6 0.059525702 0.018503948 -0.022222484 9 1 0.001943854 0.001007523 -0.001251782 10 1 -0.002307445 -0.001441494 0.000023974 11 6 -0.058701930 0.019343399 0.026366645 12 1 0.001078333 -0.001776340 -0.001312879 13 1 0.001013576 -0.001770678 0.000363816 14 6 -0.058676364 -0.019523528 0.026323638 15 1 0.001012327 0.001784404 0.000358568 16 1 0.001062327 0.001772102 -0.001311320 ------------------------------------------------------------------- Cartesian Forces: Max 0.059578009 RMS 0.019354048 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 = 0.001660499 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09015 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198931 1.367214 0.468100 2 1 0 -0.145669 1.085239 1.527098 3 1 0 -0.200772 2.454023 0.376682 4 6 0 -1.245652 0.671132 -0.300427 5 1 0 -1.888165 1.252457 -0.953384 6 6 0 -1.243239 -0.675150 -0.300714 7 1 0 -1.883572 -1.258466 -0.954038 8 6 0 -0.194356 -1.367935 0.467889 9 1 0 -0.192534 -2.454717 0.376096 10 1 0 -0.142525 -1.086154 1.527015 11 6 0 1.334736 0.757869 -0.187543 12 1 0 2.083251 1.208771 0.467920 13 1 0 1.387630 1.202848 -1.184401 14 6 0 1.337636 -0.753460 -0.186763 15 1 0 1.393202 -1.199342 -1.183070 16 1 0 2.087280 -1.200737 0.469901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097189 0.000000 3 H 1.090648 1.788872 0.000000 4 C 1.473360 2.172854 2.174615 0.000000 5 H 2.210723 3.035958 2.461733 1.084949 0.000000 6 C 2.419278 2.764873 3.367094 1.346284 2.134848 7 H 3.428511 3.830052 4.287797 2.134830 2.510927 8 C 2.735153 2.672519 3.823051 2.419366 3.428624 9 H 3.823044 3.722672 4.908747 3.367146 4.287869 10 H 2.672732 2.171395 3.722836 2.764867 3.829979 11 C 1.775755 2.288834 2.356496 2.584312 3.349361 12 H 2.287675 2.470870 2.603024 3.458469 4.218312 13 H 2.296726 3.117220 2.554494 2.828128 3.284305 14 C 2.699471 2.918617 3.601682 2.952246 3.875203 15 H 3.442159 3.864252 4.280263 3.352802 4.102614 16 H 3.438188 3.365918 4.312904 3.899453 4.883447 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 1.473384 2.210727 0.000000 9 H 2.174607 2.461683 1.090653 0.000000 10 H 2.172807 3.035879 1.097194 1.788877 0.000000 11 C 2.951662 3.874355 2.699399 3.601521 2.919320 12 H 3.899422 4.883125 3.439027 4.313789 3.367854 13 H 3.351008 4.100232 3.441173 4.279002 3.864283 14 C 2.584576 3.349615 1.775710 2.356376 2.288798 15 H 2.829161 3.285301 2.296613 2.553728 3.117023 16 H 3.458677 4.218839 2.287754 2.603616 2.470354 11 12 13 14 15 11 C 0.000000 12 H 1.092346 0.000000 13 H 1.092945 1.792787 0.000000 14 C 1.511332 2.198841 2.196571 0.000000 15 H 2.196626 3.000157 2.402197 1.092944 0.000000 16 H 2.198793 2.409512 3.000574 1.092350 1.792779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417580 4.2380750 2.6055491 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3620311304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399612597646E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-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 0.056239937 -0.017628134 -0.022392452 2 1 -0.001833963 0.001339304 -0.000265677 3 1 0.002058847 -0.000972054 -0.001343582 4 6 0.000860784 -0.003222200 -0.004727801 5 1 -0.002277590 0.001254843 0.003664411 6 6 0.000845577 0.003212719 -0.004715651 7 1 -0.002277526 -0.001266256 0.003668135 8 6 0.056186887 0.017814140 -0.022364054 9 1 0.002052721 0.000978233 -0.001339597 10 1 -0.001827889 -0.001344599 -0.000267535 11 6 -0.056224459 0.016753000 0.025636642 12 1 0.000630453 -0.001751255 -0.001099834 13 1 0.000578767 -0.001767885 0.000529125 14 6 -0.056204791 -0.016925287 0.025592740 15 1 0.000576478 0.001779799 0.000524072 16 1 0.000615768 0.001745632 -0.001098942 ------------------------------------------------------------------- Cartesian Forces: Max 0.056239937 RMS 0.018426372 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 = 0.001488849 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 = 2.35144 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181898 1.361850 0.461097 2 1 0 -0.151683 1.090038 1.525853 3 1 0 -0.192953 2.450504 0.371508 4 6 0 -1.245232 0.670255 -0.301790 5 1 0 -1.896574 1.257144 -0.939650 6 6 0 -1.242824 -0.674275 -0.302073 7 1 0 -1.891981 -1.263195 -0.940291 8 6 0 -0.177339 -1.362515 0.460895 9 1 0 -0.184737 -2.451175 0.370936 10 1 0 -0.148517 -1.090971 1.525764 11 6 0 1.317579 0.762714 -0.179664 12 1 0 2.085001 1.202409 0.464339 13 1 0 1.389092 1.196353 -1.182340 14 6 0 1.320484 -0.758358 -0.178897 15 1 0 1.394654 -1.192805 -1.181029 16 1 0 2.088977 -1.194397 0.466322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099317 0.000000 3 H 1.092390 1.784680 0.000000 4 C 1.480197 2.170794 2.174836 0.000000 5 H 2.216567 3.025107 2.458774 1.084228 0.000000 6 C 2.419462 2.764906 3.364548 1.344532 2.136415 7 H 3.432075 3.827298 4.289414 2.136398 2.520343 8 C 2.724369 2.673913 3.814099 2.419553 3.432187 9 H 3.814092 3.724932 4.901686 3.364600 4.289481 10 H 2.674128 2.181011 3.725094 2.764896 3.827219 11 C 1.737231 2.274787 2.331123 2.567385 3.339584 12 H 2.272501 2.478344 2.599122 3.458409 4.222217 13 H 2.279537 3.117627 2.547589 2.826980 3.295178 14 C 2.676196 2.913763 3.590297 2.939207 3.871751 15 H 3.421748 3.863902 4.266681 3.348590 4.110073 16 H 3.419254 3.370728 4.301337 3.896649 4.885839 6 7 8 9 10 6 C 0.000000 7 H 1.084230 0.000000 8 C 1.480221 2.216570 0.000000 9 H 2.174825 2.458718 1.092396 0.000000 10 H 2.170744 3.025021 1.099323 1.784684 0.000000 11 C 2.938637 3.870935 2.676135 3.590153 2.914458 12 H 3.896633 4.885547 3.420092 4.302221 3.372657 13 H 3.346804 4.107725 3.420780 4.265450 3.863925 14 C 2.567643 3.339837 1.737186 2.331016 2.274745 15 H 2.828026 3.296192 2.279447 2.546873 3.117447 16 H 3.458592 4.222714 2.272550 2.599685 2.477801 11 12 13 14 15 11 C 0.000000 12 H 1.094078 0.000000 13 H 1.094768 1.787702 0.000000 14 C 1.521075 2.200646 2.198295 0.000000 15 H 2.198346 2.986781 2.389165 1.094766 0.000000 16 H 2.200599 2.396809 2.987241 1.094083 1.787694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656500 4.2912489 2.6246045 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6222578204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304232048348E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.31D-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 0.051396996 -0.016242270 -0.021762887 2 1 -0.001378510 0.001242660 -0.000487485 3 1 0.002092675 -0.000897060 -0.001406365 4 6 0.001750916 -0.002292563 -0.003949760 5 1 -0.002151407 0.001203745 0.003687358 6 6 0.001738388 0.002285926 -0.003937872 7 1 -0.002151061 -0.001214617 0.003690791 8 6 0.051345220 0.016412411 -0.021736023 9 1 0.002087446 0.000903544 -0.001402808 10 1 -0.001372964 -0.001246360 -0.000488919 11 6 -0.052122506 0.013940801 0.024152755 12 1 0.000240013 -0.001675681 -0.000865230 13 1 0.000204924 -0.001722067 0.000633404 14 6 -0.052108699 -0.014099750 0.024109477 15 1 0.000201682 0.001732173 0.000628610 16 1 0.000226887 0.001669108 -0.000865045 ------------------------------------------------------------------- Cartesian Forces: Max 0.052122506 RMS 0.016998692 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431151 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61272 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165083 1.356550 0.453744 2 1 0 -0.156517 1.094946 1.523708 3 1 0 -0.184372 2.447030 0.365602 4 6 0 -1.244497 0.669571 -0.303020 5 1 0 -1.905250 1.262030 -0.924610 6 6 0 -1.242093 -0.673593 -0.303298 7 1 0 -1.900655 -1.268125 -0.925237 8 6 0 -0.160542 -1.357159 0.453551 9 1 0 -0.176175 -2.447674 0.365044 10 1 0 -0.153330 -1.095890 1.523614 11 6 0 1.300396 0.767041 -0.171635 12 1 0 2.085460 1.195811 0.461380 13 1 0 1.389321 1.189473 -1.179761 14 6 0 1.303305 -0.762737 -0.170883 15 1 0 1.394869 -1.185887 -1.178469 16 1 0 2.089386 -1.187826 0.463362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101514 0.000000 3 H 1.094207 1.780482 0.000000 4 C 1.486528 2.168312 2.174921 0.000000 5 H 2.221930 3.013344 2.455666 1.083502 0.000000 6 C 2.419616 2.764806 3.362215 1.343167 2.138327 7 H 3.435508 3.824062 4.291185 2.138309 2.530159 8 C 2.713712 2.675457 3.805280 2.419709 3.435619 9 H 3.805274 3.727337 4.894711 3.362267 4.291248 10 H 2.675672 2.190838 3.727498 2.764794 3.823978 11 C 1.698896 2.259271 2.305542 2.550145 3.329887 12 H 2.256289 2.482978 2.593619 3.456856 4.225059 13 H 2.261067 3.115654 2.538919 2.824176 3.305233 14 C 2.652866 2.907525 3.578212 2.925792 3.868153 15 H 3.400229 3.861445 4.251617 3.342962 4.116738 16 H 3.399496 3.373346 4.288556 3.892562 4.887267 6 7 8 9 10 6 C 0.000000 7 H 1.083504 0.000000 8 C 1.486551 2.221931 0.000000 9 H 2.174908 2.455604 1.094213 0.000000 10 H 2.168259 3.013250 1.101521 1.780485 0.000000 11 C 2.925237 3.867369 2.652814 3.578083 2.908213 12 H 3.892559 4.887003 3.400329 4.289436 3.375266 13 H 3.341189 4.114428 3.399281 4.250417 3.861463 14 C 2.550397 3.330139 1.698853 2.305448 2.259225 15 H 2.825232 3.306262 2.261001 2.538251 3.115489 16 H 3.457015 4.225527 2.256312 2.594157 2.482410 11 12 13 14 15 11 C 0.000000 12 H 1.095846 0.000000 13 H 1.096665 1.782693 0.000000 14 C 1.529781 2.201689 2.199172 0.000000 15 H 2.199220 2.972963 2.375367 1.096663 0.000000 16 H 2.201644 2.383641 2.973465 1.095852 1.782685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910715 4.3466860 2.6440363 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9043253501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217667020430E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=5.71D-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 0.044991745 -0.014107088 -0.020300418 2 1 -0.000972959 0.001155134 -0.000629982 3 1 0.002042596 -0.000774424 -0.001442537 4 6 0.002416153 -0.001591964 -0.003171235 5 1 -0.001986456 0.001114351 0.003627536 6 6 0.002405297 0.001587510 -0.003159679 7 1 -0.001986008 -0.001124483 0.003630681 8 6 0.044943610 0.014255997 -0.020276090 9 1 0.002038373 0.000780908 -0.001439420 10 1 -0.000967941 -0.001157442 -0.000631038 11 6 -0.046304561 0.010919407 0.021868362 12 1 -0.000070187 -0.001550829 -0.000621160 13 1 -0.000083680 -0.001633209 0.000671896 14 6 -0.046296683 -0.011059267 0.021827322 15 1 -0.000087728 0.001641601 0.000667417 16 1 -0.000081570 0.001543800 -0.000621656 ------------------------------------------------------------------- Cartesian Forces: Max 0.046304561 RMS 0.015040011 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509190 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87401 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148554 1.351441 0.446013 2 1 0 -0.160321 1.100239 1.520741 3 1 0 -0.174926 2.443716 0.358676 4 6 0 -1.243431 0.669028 -0.304122 5 1 0 -1.914426 1.267164 -0.907783 6 6 0 -1.241031 -0.673051 -0.304396 7 1 0 -1.909828 -1.273307 -0.908397 8 6 0 -0.144031 -1.351995 0.445829 9 1 0 -0.166747 -2.444330 0.358132 10 1 0 -0.157111 -1.101192 1.520643 11 6 0 1.283245 0.770790 -0.163447 12 1 0 2.084728 1.188910 0.459128 13 1 0 1.388448 1.182065 -1.176750 14 6 0 1.286156 -0.766537 -0.162711 15 1 0 1.393976 -1.178444 -1.175479 16 1 0 2.088603 -1.180958 0.461106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103758 0.000000 3 H 1.096079 1.776384 0.000000 4 C 1.492362 2.165455 2.174976 0.000000 5 H 2.226695 3.000413 2.452357 1.082778 0.000000 6 C 2.419750 2.764710 3.360132 1.342082 2.140555 7 H 3.438868 3.820367 4.293206 2.140537 2.540475 8 C 2.703440 2.677528 3.796837 2.419843 3.438977 9 H 3.796831 3.730372 4.888053 3.360183 4.293263 10 H 2.677744 2.201434 3.730531 2.764694 3.820277 11 C 1.660917 2.242523 2.279815 2.532634 3.320470 12 H 2.239226 2.484980 2.586631 3.453906 4.227032 13 H 2.241522 3.111565 2.528524 2.819836 3.314900 14 C 2.629595 2.900200 3.565436 2.911985 3.864557 15 H 3.377714 3.857180 4.234989 3.335915 4.122885 16 H 3.379074 3.374070 4.274613 3.887219 4.887883 6 7 8 9 10 6 C 0.000000 7 H 1.082780 0.000000 8 C 1.492384 2.226692 0.000000 9 H 2.174961 2.452289 1.096085 0.000000 10 H 2.165399 3.000312 1.103765 1.776385 0.000000 11 C 2.911445 3.863806 2.629553 3.565321 2.900880 12 H 3.887228 4.887649 3.379903 4.275485 3.375977 13 H 3.334160 4.120618 3.376791 4.233820 3.857194 14 C 2.532881 3.320720 1.660878 2.279735 2.242475 15 H 2.820898 3.315939 2.241478 2.527901 3.111416 16 H 3.454044 4.227472 2.239227 2.587143 2.484394 11 12 13 14 15 11 C 0.000000 12 H 1.097633 0.000000 13 H 1.098634 1.777906 0.000000 14 C 1.537330 2.201857 2.199044 0.000000 15 H 2.199087 2.958622 2.360516 1.098632 0.000000 16 H 2.201815 2.369873 2.959167 1.097639 1.777898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178432 4.4043038 2.6636941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2067052550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142755180130E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=8.90D-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=5.15D-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 0.036928414 -0.011167365 -0.017933574 2 1 -0.000636496 0.001085394 -0.000687228 3 1 0.001896093 -0.000601473 -0.001449097 4 6 0.002804033 -0.001057600 -0.002377644 5 1 -0.001783375 0.000979020 0.003465462 6 6 0.002794040 0.001054528 -0.002366547 7 1 -0.001783017 -0.000988193 0.003468328 8 6 0.036886815 0.011289443 -0.017912932 9 1 0.001893002 0.000607610 -0.001446449 10 1 -0.000631973 -0.001086586 -0.000687953 11 6 -0.038628190 0.007694971 0.018719523 12 1 -0.000282275 -0.001373074 -0.000377207 13 1 -0.000267074 -0.001495227 0.000642597 14 6 -0.038626530 -0.007809662 0.018682522 15 1 -0.000271706 0.001502067 0.000638526 16 1 -0.000291761 0.001366147 -0.000378326 ------------------------------------------------------------------- Cartesian Forces: Max 0.038628190 RMS 0.012508461 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814032 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 = 3.13528 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132447 1.346766 0.437816 2 1 0 -0.163295 1.106489 1.516977 3 1 0 -0.164389 2.440771 0.350118 4 6 0 -1.241993 0.668587 -0.305080 5 1 0 -1.924575 1.272622 -0.888270 6 6 0 -1.239598 -0.672612 -0.305349 7 1 0 -1.919976 -1.278816 -0.888868 8 6 0 -0.127943 -1.347267 0.437641 9 1 0 -0.156224 -2.441350 0.349587 10 1 0 -0.160061 -1.107446 1.516875 11 6 0 1.266240 0.773809 -0.155063 12 1 0 2.082881 1.181575 0.457755 13 1 0 1.386637 1.173864 -1.173376 14 6 0 1.269150 -0.769606 -0.154343 15 1 0 1.392136 -1.170207 -1.172128 16 1 0 2.086706 -1.173661 0.459724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106017 0.000000 3 H 1.097979 1.772533 0.000000 4 C 1.497636 2.162230 2.175121 0.000000 5 H 2.230633 2.985787 2.448762 1.082075 0.000000 6 C 2.419910 2.764869 3.358402 1.341201 2.143111 7 H 3.442242 3.816241 4.295638 2.143093 2.551442 8 C 2.694037 2.680883 3.789225 2.420003 3.442346 9 H 3.789218 3.734971 4.882128 3.358451 4.295689 10 H 2.681098 2.213937 3.735129 2.764850 3.816145 11 C 1.623611 2.224852 2.254034 2.514918 3.311753 12 H 2.221568 2.484532 2.578252 3.449618 4.228449 13 H 2.221137 3.105612 2.516300 2.814061 3.324930 14 C 2.606561 2.892221 3.551906 2.897752 3.861247 15 H 3.354315 3.851493 4.216535 3.327398 4.128990 16 H 3.358225 3.373333 4.259526 3.880598 4.887920 6 7 8 9 10 6 C 0.000000 7 H 1.082078 0.000000 8 C 1.497656 2.230627 0.000000 9 H 2.175104 2.448689 1.097985 0.000000 10 H 2.162171 2.985677 1.106025 1.772533 0.000000 11 C 2.897231 3.860533 2.606532 3.551806 2.892893 12 H 3.880619 4.887718 3.359046 4.260385 3.375225 13 H 3.325666 4.126775 3.353420 4.215402 3.851506 14 C 2.515160 3.312001 1.623578 2.253967 2.224803 15 H 2.815126 3.325977 2.221114 2.515719 3.105477 16 H 3.449737 4.228860 2.221552 2.578740 2.483931 11 12 13 14 15 11 C 0.000000 12 H 1.099418 0.000000 13 H 1.100682 1.773528 0.000000 14 C 1.543418 2.200893 2.197568 0.000000 15 H 2.197605 2.943556 2.344078 1.100678 0.000000 16 H 2.200856 2.355240 2.944144 1.099425 1.773522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456739 4.4640108 2.6832889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5270378734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000262 -0.000001 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825378408817E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=8.32D-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 0.027149280 -0.007379601 -0.014601346 2 1 -0.000384786 0.001041230 -0.000655630 3 1 0.001633576 -0.000376993 -0.001420485 4 6 0.002826680 -0.000634737 -0.001536550 5 1 -0.001534881 0.000780940 0.003164014 6 6 0.002816966 0.000632044 -0.001526110 7 1 -0.001534860 -0.000788880 0.003166601 8 6 0.027117862 0.007469206 -0.014585707 9 1 0.001631748 0.000382388 -0.001418359 10 1 -0.000380696 -0.001041658 -0.000656095 11 6 -0.028956560 0.004328967 0.014648588 12 1 -0.000380430 -0.001131401 -0.000142454 13 1 -0.000324771 -0.001292248 0.000546734 14 6 -0.028961605 -0.004412189 0.014617675 15 1 -0.000329678 0.001297728 0.000543200 16 1 -0.000387844 0.001125207 -0.000144075 ------------------------------------------------------------------- Cartesian Forces: Max 0.028961605 RMS 0.009376155 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002627081 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 = 3.39651 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117121 1.343128 0.428899 2 1 0 -0.165799 1.115136 1.512326 3 1 0 -0.152300 2.438699 0.338390 4 6 0 -1.240109 0.668226 -0.305788 5 1 0 -1.936807 1.278447 -0.864166 6 6 0 -1.237721 -0.672253 -0.306050 7 1 0 -1.932209 -1.284705 -0.864744 8 6 0 -0.112633 -1.343579 0.428733 9 1 0 -0.144145 -2.439238 0.337875 10 1 0 -0.162532 -1.116095 1.512220 11 6 0 1.249716 0.775735 -0.146394 12 1 0 2.079974 1.173592 0.457717 13 1 0 1.384229 1.164373 -1.169662 14 6 0 1.252620 -0.771578 -0.145693 15 1 0 1.389689 -1.160675 -1.168442 16 1 0 2.083746 -1.165723 0.459671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108226 0.000000 3 H 1.099866 1.769217 0.000000 4 C 1.502119 2.158566 2.175515 0.000000 5 H 2.233262 2.968308 2.444747 1.081454 0.000000 6 C 2.420259 2.765911 3.357300 1.340481 2.146030 7 H 3.445804 3.811811 4.298761 2.146013 2.563156 8 C 2.686710 2.687429 3.783564 2.420347 3.445899 9 H 3.783558 3.743444 4.877944 3.357346 4.298805 10 H 2.687643 2.231233 3.743601 2.765887 3.811705 11 C 1.587810 2.206859 2.228478 2.497237 3.304821 12 H 2.203815 2.481756 2.568615 3.444022 4.230000 13 H 2.200318 3.098075 2.501810 2.807061 3.337007 14 C 2.584246 2.884550 3.537516 2.883118 3.858919 15 H 3.330316 3.845175 4.195684 3.317362 4.136118 16 H 3.337528 3.372069 4.243403 3.872636 4.887878 6 7 8 9 10 6 C 0.000000 7 H 1.081458 0.000000 8 C 1.502134 2.233250 0.000000 9 H 2.175496 2.444670 1.099872 0.000000 10 H 2.158503 2.968189 1.108234 1.769217 0.000000 11 C 2.882621 3.858249 2.584232 3.537431 2.885215 12 H 3.872672 4.887714 3.338341 4.244245 3.373941 13 H 3.315666 4.133971 3.329457 4.194592 3.845191 14 C 2.497475 3.305068 1.587787 2.228426 2.206813 15 H 2.808124 3.338057 2.200317 2.501272 3.097955 16 H 3.444123 4.230381 2.203785 2.569080 2.481146 11 12 13 14 15 11 C 0.000000 12 H 1.101167 0.000000 13 H 1.102819 1.769890 0.000000 14 C 1.547316 2.198251 2.194023 0.000000 15 H 2.194051 2.927404 2.325054 1.102814 0.000000 16 H 2.198222 2.339319 2.928036 1.101174 1.769885 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737098 4.5253722 2.7019722 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8580493427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000334 -0.000001 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399910632655E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -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 0.015867826 -0.002809513 -0.010330563 2 1 -0.000229887 0.001029102 -0.000537878 3 1 0.001221267 -0.000109008 -0.001344294 4 6 0.002308718 -0.000276386 -0.000583822 5 1 -0.001213381 0.000484816 0.002649059 6 6 0.002298947 0.000272685 -0.000574373 7 1 -0.001214010 -0.000491079 0.002651382 8 6 0.015850993 0.002861936 -0.010321281 9 1 0.001220835 0.000113160 -0.001342782 10 1 -0.000226102 -0.001029183 -0.000538156 11 6 -0.017352284 0.001099606 0.009685324 12 1 -0.000349984 -0.000803380 0.000070531 13 1 -0.000229503 -0.000990603 0.000394116 14 6 -0.017364117 -0.001145711 0.009662800 15 1 -0.000234221 0.000994913 0.000391348 16 1 -0.000355098 0.000798643 0.000068589 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364117 RMS 0.005713543 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 = 0.005018834 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65744 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104041 1.342720 0.418473 2 1 0 -0.168782 1.131247 1.506355 3 1 0 -0.138131 2.439265 0.318397 4 6 0 -1.237860 0.667952 -0.305611 5 1 0 -1.954167 1.283991 -0.831277 6 6 0 -1.235486 -0.671984 -0.305861 7 1 0 -1.949585 -1.290336 -0.831823 8 6 0 -0.099564 -1.343127 0.418315 9 1 0 -0.129971 -2.439755 0.317900 10 1 0 -0.165458 -1.132209 1.506245 11 6 0 1.235365 0.775703 -0.137327 12 1 0 2.076137 1.164994 0.460663 13 1 0 1.382892 1.152924 -1.165416 14 6 0 1.238252 -0.771580 -0.136649 15 1 0 1.388287 -1.149169 -1.164233 16 1 0 2.079848 -1.157178 0.462585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110135 0.000000 3 H 1.101630 1.767229 0.000000 4 C 1.505043 2.154250 2.176314 0.000000 5 H 2.233447 2.945412 2.440162 1.081168 0.000000 6 C 2.421541 2.770131 3.357642 1.339938 2.149048 7 H 3.449965 3.808202 4.302825 2.149033 2.574332 8 C 2.685852 2.703914 3.783909 2.421617 3.450041 9 H 3.783901 3.763772 4.879027 3.357681 4.302857 10 H 2.704125 2.263458 3.763928 2.770099 3.808085 11 C 1.557059 2.190830 2.204908 2.481285 3.303488 12 H 2.187817 2.476746 2.558708 3.437558 4.233983 13 H 2.180757 3.089745 2.483926 2.800501 3.356306 14 C 2.565186 2.880965 3.522929 2.869134 3.859976 15 H 3.307796 3.841458 4.171931 3.306934 4.147665 16 H 3.319761 3.373823 4.227840 3.863731 4.889444 6 7 8 9 10 6 C 0.000000 7 H 1.081172 0.000000 8 C 1.505052 2.233430 0.000000 9 H 2.176293 2.440086 1.101635 0.000000 10 H 2.154180 2.945280 1.110144 1.767229 0.000000 11 C 2.868677 3.859372 2.565194 3.522860 2.881625 12 H 3.863792 4.889335 3.320563 4.228653 3.375667 13 H 3.305303 4.145625 3.306986 4.170890 3.841483 14 C 2.481517 3.303737 1.557049 2.204871 2.190788 15 H 2.801552 3.357352 2.180775 2.483433 3.089638 16 H 3.437639 4.234330 2.187779 2.559148 2.476136 11 12 13 14 15 11 C 0.000000 12 H 1.102740 0.000000 13 H 1.105001 1.767729 0.000000 14 C 1.547286 2.192978 2.187007 0.000000 15 H 2.187019 2.910116 2.302099 1.104994 0.000000 16 H 2.192960 2.322176 2.910791 1.102747 1.767726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972766 4.5842608 2.7156067 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1565357744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000474 -0.000001 0.000620 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165388108340E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=5.44D-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 0.004765970 0.001792980 -0.005694157 2 1 -0.000160135 0.001035911 -0.000374700 3 1 0.000622663 0.000133330 -0.001187474 4 6 0.000904293 0.000042965 0.000582263 5 1 -0.000730433 0.000035513 0.001784040 6 6 0.000894874 -0.000049578 0.000590165 7 1 -0.000732031 -0.000039190 0.001786151 8 6 0.004766934 -0.001776744 -0.005691451 9 1 0.000623513 -0.000131049 -0.001186705 10 1 -0.000156465 -0.001036080 -0.000374839 11 6 -0.005243784 -0.000929547 0.004425889 12 1 -0.000192568 -0.000369306 0.000236218 13 1 0.000047600 -0.000538438 0.000229325 14 6 -0.005259150 0.000920762 0.004413351 15 1 0.000043834 0.000541723 0.000227654 16 1 -0.000195115 0.000366749 0.000234269 ------------------------------------------------------------------- Cartesian Forces: Max 0.005694157 RMS 0.002186947 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014496136 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91535 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098531 1.350812 0.406102 2 1 0 -0.173009 1.164935 1.498747 3 1 0 -0.127088 2.446294 0.281589 4 6 0 -1.237611 0.667813 -0.301862 5 1 0 -1.976940 1.284216 -0.794738 6 6 0 -1.235261 -0.671866 -0.302091 7 1 0 -1.972413 -1.290671 -0.795228 8 6 0 -0.094035 -1.351199 0.405949 9 1 0 -0.118886 -2.446738 0.281105 10 1 0 -0.169565 -1.165908 1.498630 11 6 0 1.230621 0.773961 -0.129352 12 1 0 2.072722 1.159382 0.470730 13 1 0 1.390436 1.143457 -1.159893 14 6 0 1.233473 -0.769835 -0.128699 15 1 0 1.395735 -1.139606 -1.158752 16 1 0 2.076380 -1.151616 0.472588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110842 0.000000 3 H 1.102906 1.767898 0.000000 4 C 1.505060 2.150046 2.176389 0.000000 5 H 2.230443 2.920354 2.435335 1.081428 0.000000 6 C 2.425885 2.783026 3.360306 1.339681 2.149196 7 H 3.454281 3.811847 4.304610 2.149187 2.574890 8 C 2.702014 2.744335 3.799672 2.425937 3.454329 9 H 3.799661 3.811793 4.893039 3.360331 4.304628 10 H 2.744547 2.330846 3.811954 2.782989 3.811725 11 C 1.544705 2.184890 2.192931 2.476529 3.315350 12 H 2.180633 2.469850 2.555598 3.434654 4.244615 13 H 2.170797 3.084346 2.465387 2.805190 3.390041 14 C 2.560740 2.893114 3.516098 2.864101 3.869041 15 H 3.299057 3.851515 4.153583 3.306892 4.169215 16 H 3.316143 3.388091 4.223353 3.859098 4.895794 6 7 8 9 10 6 C 0.000000 7 H 1.081433 0.000000 8 C 1.505062 2.230425 0.000000 9 H 2.176369 2.435272 1.102910 0.000000 10 H 2.149972 2.920208 1.110850 1.767898 0.000000 11 C 2.863709 3.868530 2.560774 3.516041 2.893775 12 H 3.859207 4.895767 3.316934 4.224123 3.389897 13 H 3.305376 4.167340 3.298307 4.152594 3.851560 14 C 2.476754 3.315605 1.544704 2.192902 2.184854 15 H 2.806206 3.391076 2.170824 2.464926 3.084239 16 H 3.434714 4.244929 2.180591 2.556013 2.469258 11 12 13 14 15 11 C 0.000000 12 H 1.103532 0.000000 13 H 1.106383 1.767682 0.000000 14 C 1.543798 2.187586 2.179148 0.000000 15 H 2.179143 2.898081 2.283070 1.106376 0.000000 16 H 2.187576 2.311002 2.898772 1.103538 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962840 4.6135314 2.7083596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164798335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000490 -0.000001 0.000344 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587060600338E-03 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434373 0.003136791 -0.003416887 2 1 -0.000070397 0.000932239 -0.000337064 3 1 0.000154376 0.000055281 -0.000940228 4 6 -0.000619192 0.000142772 0.001528509 5 1 -0.000259091 -0.000240423 0.000834528 6 6 -0.000626067 -0.000151014 0.001534766 7 1 -0.000260691 0.000239364 0.000836400 8 6 0.000443317 -0.003134853 -0.003415878 9 1 0.000155066 -0.000054552 -0.000940009 10 1 -0.000066908 -0.000932456 -0.000337084 11 6 0.000136078 -0.000303333 0.001847309 12 1 -0.000075527 -0.000070770 0.000305379 13 1 0.000303369 -0.000148301 0.000178550 14 6 0.000126613 0.000308749 0.001840375 15 1 0.000301041 0.000150778 0.000177639 16 1 -0.000076360 0.000069728 0.000303694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416887 RMS 0.001135303 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029669314 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16572 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097327 1.361611 0.393657 2 1 0 -0.175229 1.203297 1.490381 3 1 0 -0.122738 2.454276 0.240910 4 6 0 -1.240416 0.667683 -0.295266 5 1 0 -1.994476 1.280231 -0.770670 6 6 0 -1.238088 -0.671763 -0.295471 7 1 0 -1.990009 -1.286767 -0.771101 8 6 0 -0.092798 -1.361993 0.393509 9 1 0 -0.114489 -2.454695 0.240431 10 1 0 -0.171639 -1.204283 1.490261 11 6 0 1.232448 0.773469 -0.123201 12 1 0 2.069719 1.157212 0.485360 13 1 0 1.406253 1.139575 -1.153135 14 6 0 1.235271 -0.769323 -0.122573 15 1 0 1.411463 -1.135615 -1.152028 16 1 0 2.073343 -1.149485 0.487141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110826 0.000000 3 H 1.103582 1.768863 0.000000 4 C 1.504261 2.147100 2.174535 0.000000 5 H 2.227432 2.903090 2.430037 1.081588 0.000000 6 C 2.431222 2.799069 3.362116 1.339448 2.146676 7 H 3.457284 3.822061 4.301891 2.146668 2.567002 8 C 2.723608 2.791171 3.819435 2.431259 3.457317 9 H 3.819420 3.866132 4.908978 3.362132 4.301901 10 H 2.791393 2.407583 3.866305 2.799044 3.821957 11 C 1.543164 2.184022 2.189570 2.481099 3.330024 12 H 2.178596 2.460078 2.559101 3.435987 4.255635 13 H 2.168553 3.081124 2.451452 2.821963 3.425058 14 C 2.565773 2.912449 3.516802 2.867723 3.879686 15 H 3.301777 3.869164 4.145041 3.319395 4.193109 16 H 3.320566 3.405606 4.227351 3.859438 4.902322 6 7 8 9 10 6 C 0.000000 7 H 1.081591 0.000000 8 C 1.504261 2.227416 0.000000 9 H 2.174515 2.429985 1.103586 0.000000 10 H 2.147028 2.902935 1.110835 1.768862 0.000000 11 C 2.867389 3.879250 2.565826 3.516747 2.913113 12 H 3.859590 4.902358 3.321341 4.228076 3.407370 13 H 3.317992 4.191382 3.301076 4.144087 3.869233 14 C 2.481314 3.330281 1.543168 2.189544 2.183993 15 H 2.822936 3.426071 2.168579 2.451008 3.081010 16 H 3.436027 4.255919 2.178553 2.559501 2.459512 11 12 13 14 15 11 C 0.000000 12 H 1.103915 0.000000 13 H 1.106800 1.767813 0.000000 14 C 1.542795 2.185731 2.176048 0.000000 15 H 2.176037 2.893337 2.275197 1.106793 0.000000 16 H 2.185721 2.306701 2.894014 1.103920 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809319 4.6165032 2.6886971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093796242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000104 0.000000 -0.000152 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138656716132E-03 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=9.41D-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 0.000188606 0.002407148 -0.002750488 2 1 -0.000015216 0.000741409 -0.000326716 3 1 0.000065594 -0.000061641 -0.000736674 4 6 -0.000769610 0.000060519 0.001575040 5 1 -0.000216948 -0.000129835 0.000456325 6 6 -0.000773653 -0.000066462 0.001580323 7 1 -0.000217839 0.000129004 0.000457637 8 6 0.000196387 -0.002406244 -0.002749097 9 1 0.000065691 0.000062091 -0.000736548 10 1 -0.000012261 -0.000741527 -0.000326780 11 6 0.000519020 0.000004274 0.001324755 12 1 -0.000087119 -0.000043057 0.000276423 13 1 0.000316474 -0.000063771 0.000181132 14 6 0.000513499 0.000000217 0.001319339 15 1 0.000314829 0.000065726 0.000180282 16 1 -0.000087455 0.000042149 0.000275047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750488 RMS 0.000917328 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 = 0.025174153 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42634 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096359 1.371879 0.380608 2 1 0 -0.176338 1.241826 1.480917 3 1 0 -0.119495 2.460790 0.199311 4 6 0 -1.244229 0.667519 -0.287833 5 1 0 -2.010689 1.276307 -0.749163 6 6 0 -1.241918 -0.671623 -0.288014 7 1 0 -2.006271 -1.282916 -0.749536 8 6 0 -0.091794 -1.372256 0.380468 9 1 0 -0.111207 -2.461187 0.198836 10 1 0 -0.172595 -1.242820 1.480797 11 6 0 1.235215 0.773284 -0.117157 12 1 0 2.066042 1.155147 0.502017 13 1 0 1.424946 1.137058 -1.145344 14 6 0 1.238015 -0.769118 -0.116555 15 1 0 1.430071 -1.132986 -1.144270 16 1 0 2.069640 -1.147463 0.503716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110851 0.000000 3 H 1.104142 1.769638 0.000000 4 C 1.503511 2.144458 2.172132 0.000000 5 H 2.224900 2.887784 2.424710 1.082086 0.000000 6 C 2.436240 2.815291 3.362935 1.339144 2.144318 7 H 3.460192 3.833784 4.298321 2.144312 2.559227 8 C 2.744139 2.837527 3.837424 2.436271 3.460218 9 H 3.837403 3.919219 4.921984 3.362944 4.298325 10 H 2.837760 2.484648 3.919407 2.815289 3.833708 11 C 1.542458 2.183084 2.187023 2.487562 3.344901 12 H 2.176624 2.448270 2.563769 3.437956 4.266131 13 H 2.167496 3.077715 2.438373 2.842585 3.461205 14 C 2.571302 2.931929 3.517799 2.873117 3.890763 15 H 3.305993 3.887401 4.137825 3.335744 4.218962 16 H 3.324724 3.421701 4.231367 3.860368 4.908508 6 7 8 9 10 6 C 0.000000 7 H 1.082089 0.000000 8 C 1.503509 2.224885 0.000000 9 H 2.172112 2.424665 1.104146 0.000000 10 H 2.144391 2.887622 1.110859 1.769636 0.000000 11 C 2.872828 3.890385 2.571366 3.517742 2.932586 12 H 3.860549 4.908591 3.325477 4.232045 3.423412 13 H 3.334443 4.217367 3.305337 4.136902 3.887489 14 C 2.487765 3.345152 1.542465 2.187000 2.183059 15 H 2.843512 3.462188 2.167521 2.437948 3.077593 16 H 3.437976 4.266385 2.176584 2.564160 2.447733 11 12 13 14 15 11 C 0.000000 12 H 1.104296 0.000000 13 H 1.107021 1.767803 0.000000 14 C 1.542404 2.184275 2.174134 0.000000 15 H 2.174119 2.889684 2.270050 1.107016 0.000000 16 H 2.184265 2.302613 2.890340 1.104301 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664544 4.6144429 2.6679327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856707098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716007721024E-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=2.81D-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 0.000133099 0.001726028 -0.002148702 2 1 -0.000001094 0.000566300 -0.000314886 3 1 0.000045324 -0.000123982 -0.000555262 4 6 -0.000644054 0.000058058 0.001277839 5 1 -0.000155949 -0.000088570 0.000344209 6 6 -0.000646188 -0.000062126 0.001281805 7 1 -0.000156447 0.000087994 0.000345135 8 6 0.000139056 -0.001725298 -0.002147438 9 1 0.000045059 0.000124341 -0.000555118 10 1 0.000001251 -0.000566315 -0.000314958 11 6 0.000456972 0.000028814 0.001010691 12 1 -0.000091085 -0.000038593 0.000214286 13 1 0.000256495 -0.000045627 0.000171731 14 6 0.000453433 -0.000025827 0.001006480 15 1 0.000255273 0.000047059 0.000170928 16 1 -0.000091144 0.000037745 0.000213259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148702 RMS 0.000705414 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 = 0.033016903 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 = 4.68762 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095394 1.381478 0.367300 2 1 0 -0.177186 1.279895 1.470538 3 1 0 -0.116405 2.465867 0.157674 4 6 0 -1.248294 0.667346 -0.280218 5 1 0 -2.026575 1.272719 -0.727290 6 6 0 -1.245995 -0.671473 -0.280376 7 1 0 -2.022195 -1.279397 -0.727610 8 6 0 -0.090793 -1.381849 0.367167 9 1 0 -0.108086 -2.466243 0.157205 10 1 0 -0.173289 -1.280894 1.470417 11 6 0 1.238172 0.773093 -0.111085 12 1 0 2.061903 1.153079 0.519282 13 1 0 1.444389 1.134881 -1.136977 14 6 0 1.240951 -0.768913 -0.110508 15 1 0 1.449434 -1.130700 -1.135937 16 1 0 2.065480 -1.145441 0.520898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110920 0.000000 3 H 1.104665 1.770265 0.000000 4 C 1.502811 2.141876 2.169700 0.000000 5 H 2.222480 2.872410 2.419817 1.082622 0.000000 6 C 2.440896 2.831234 3.363148 1.338821 2.142176 7 H 3.462896 3.845242 4.294505 2.142170 2.552120 8 C 2.763331 2.882667 3.853500 2.440925 3.462921 9 H 3.853473 3.970285 4.932117 3.363152 4.294504 10 H 2.882909 2.560792 3.970486 2.831255 3.845195 11 C 1.541876 2.182113 2.184627 2.494454 3.359748 12 H 2.174672 2.436081 2.568891 3.439846 4.275969 13 H 2.166701 3.074032 2.425639 2.864117 3.497776 14 C 2.576490 2.951005 3.518258 2.878885 3.901975 15 H 3.310174 3.905198 4.130445 3.353052 4.245710 16 H 3.328406 3.437095 4.234867 3.861228 4.914304 6 7 8 9 10 6 C 0.000000 7 H 1.082626 0.000000 8 C 1.502810 2.222464 0.000000 9 H 2.169681 2.419776 1.104669 0.000000 10 H 2.141814 2.872243 1.110927 1.770262 0.000000 11 C 2.878631 3.901642 2.576558 3.518194 2.951650 12 H 3.861429 4.914422 3.329129 4.235498 3.438746 13 H 3.351843 4.244235 3.309557 4.129550 3.905299 14 C 2.494644 3.359990 1.541885 2.184606 2.182092 15 H 2.864998 3.498721 2.166725 2.425234 3.073901 16 H 3.439848 4.276190 2.174635 2.569276 2.435574 11 12 13 14 15 11 C 0.000000 12 H 1.104665 0.000000 13 H 1.107190 1.767724 0.000000 14 C 1.542009 2.182808 2.172431 0.000000 15 H 2.172414 2.886263 2.265587 1.107185 0.000000 16 H 2.182800 2.298524 2.886897 1.104670 1.767719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537032 4.6108812 2.6477617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650945085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000072 0.000000 -0.000201 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115149684848E-02 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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 0.000089229 0.001208990 -0.001582473 2 1 0.000004566 0.000417986 -0.000293839 3 1 0.000031680 -0.000160641 -0.000394994 4 6 -0.000467911 0.000066842 0.000957118 5 1 -0.000090604 -0.000070036 0.000268160 6 6 -0.000468947 -0.000069575 0.000959773 7 1 -0.000090878 0.000069730 0.000268783 8 6 0.000093481 -0.001208400 -0.001581502 9 1 0.000031197 0.000160878 -0.000394838 10 1 0.000006321 -0.000417913 -0.000293880 11 6 0.000331553 0.000039954 0.000745361 12 1 -0.000084780 -0.000031463 0.000149909 13 1 0.000185639 -0.000035904 0.000150801 14 6 0.000329363 -0.000038054 0.000742311 15 1 0.000184772 0.000036870 0.000150090 16 1 -0.000084681 0.000030734 0.000149221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582473 RMS 0.000516258 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 = 0.045038509 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 = 4.94893 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094434 1.390655 0.353850 2 1 0 -0.177939 1.317933 1.459338 3 1 0 -0.113410 2.469747 0.115931 4 6 0 -1.252324 0.667171 -0.272509 5 1 0 -2.042011 1.269347 -0.704929 6 6 0 -1.250034 -0.671318 -0.272645 7 1 0 -2.037662 -1.276092 -0.705205 8 6 0 -0.089799 -1.391019 0.353725 9 1 0 -0.105067 -2.470101 0.115473 10 1 0 -0.173887 -1.318933 1.459217 11 6 0 1.241085 0.772902 -0.104974 12 1 0 2.057375 1.151062 0.536685 13 1 0 1.463914 1.132823 -1.128215 14 6 0 1.243846 -0.768708 -0.104422 15 1 0 1.468883 -1.128537 -1.127208 16 1 0 2.060934 -1.143470 0.538221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111020 0.000000 3 H 1.105172 1.770758 0.000000 4 C 1.502153 2.139413 2.167323 0.000000 5 H 2.220087 2.856778 2.415425 1.083148 0.000000 6 C 2.445330 2.847152 3.362915 1.338491 2.140158 7 H 3.465439 3.856524 4.290492 2.140153 2.545442 8 C 2.781678 2.927212 3.868155 2.445359 3.465463 9 H 3.868122 4.020010 4.939855 3.362916 4.290487 10 H 2.927459 2.636869 4.020220 2.847194 3.856503 11 C 1.541347 2.181229 2.182370 2.501266 3.374185 12 H 2.172813 2.423997 2.574542 3.441373 4.284923 13 H 2.165975 3.070078 2.413134 2.885657 3.534024 14 C 2.581444 2.969998 3.518279 2.884591 3.912945 15 H 3.314185 3.922685 4.122705 3.370466 4.272534 16 H 3.331876 3.452465 4.238094 3.861785 4.919479 6 7 8 9 10 6 C 0.000000 7 H 1.083151 0.000000 8 C 1.502151 2.220071 0.000000 9 H 2.167303 2.415386 1.105176 0.000000 10 H 2.139357 2.856609 1.111026 1.770754 0.000000 11 C 2.884365 3.912651 2.581513 3.518208 2.970624 12 H 3.862000 4.919624 3.332568 4.238679 3.454051 13 H 3.369339 4.271165 3.313601 4.121835 3.922793 14 C 2.501445 3.374415 1.541356 2.182352 2.181211 15 H 2.886492 3.534928 2.165998 2.412751 3.069940 16 H 3.441358 4.285112 2.172779 2.574923 2.423519 11 12 13 14 15 11 C 0.000000 12 H 1.105016 0.000000 13 H 1.107348 1.767603 0.000000 14 C 1.541612 2.181367 2.170807 0.000000 15 H 2.170789 2.882956 2.261366 1.107344 0.000000 16 H 2.181361 2.294536 2.883566 1.105020 1.767597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416739 4.6071100 2.6283822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490019373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000079 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146067128759E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=9.27D-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 0.000048457 0.000808028 -0.001062120 2 1 0.000008876 0.000290429 -0.000272669 3 1 0.000020079 -0.000186868 -0.000253090 4 6 -0.000290050 0.000076484 0.000665203 5 1 -0.000031590 -0.000056964 0.000196776 6 6 -0.000290446 -0.000078174 0.000666751 7 1 -0.000031731 0.000056895 0.000197164 8 6 0.000051233 -0.000807636 -0.001061481 9 1 0.000019454 0.000186978 -0.000252954 10 1 0.000010094 -0.000290305 -0.000272664 11 6 0.000200374 0.000051056 0.000508284 12 1 -0.000075021 -0.000024637 0.000090834 13 1 0.000118260 -0.000028454 0.000126875 14 6 0.000199156 -0.000049912 0.000506351 15 1 0.000117702 0.000029024 0.000126290 16 1 -0.000074845 0.000024056 0.000090452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062120 RMS 0.000351331 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 = 0.066042639 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 = 5.21025 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093493 1.399584 0.340325 2 1 0 -0.178613 1.356272 1.447344 3 1 0 -0.110523 2.472558 0.073985 4 6 0 -1.256167 0.666997 -0.264710 5 1 0 -2.056791 1.266106 -0.682311 6 6 0 -1.253884 -0.671163 -0.264829 7 1 0 -2.052468 -1.272913 -0.682550 8 6 0 -0.088823 -1.399942 0.340207 9 1 0 -0.102163 -2.472890 0.073538 10 1 0 -0.174407 -1.357270 1.447221 11 6 0 1.243824 0.772722 -0.098835 12 1 0 2.052465 1.149090 0.554034 13 1 0 1.483222 1.130813 -1.119143 14 6 0 1.246570 -0.768517 -0.098305 15 1 0 1.488122 -1.126429 -1.118164 16 1 0 2.056008 -1.141543 0.555498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111131 0.000000 3 H 1.105668 1.771114 0.000000 4 C 1.501519 2.137136 2.165008 0.000000 5 H 2.217688 2.840971 2.411529 1.083662 0.000000 6 C 2.449635 2.863257 3.362298 1.338162 2.138215 7 H 3.467866 3.867867 4.286263 2.138209 2.539023 8 C 2.799529 2.971621 3.881700 2.449664 3.467889 9 H 3.881662 4.068866 4.945454 3.362295 4.286253 10 H 2.971870 2.713546 4.069084 2.863315 3.867866 11 C 1.540856 2.180488 2.180267 2.507718 3.387911 12 H 2.171072 2.412185 2.580800 3.442353 4.292811 13 H 2.165252 3.065842 2.400803 2.906791 3.569429 14 C 2.586276 2.989132 3.517947 2.889997 3.923385 15 H 3.318047 3.940006 4.114558 3.387607 4.298907 16 H 3.335263 3.468141 4.241160 3.861873 4.923826 6 7 8 9 10 6 C 0.000000 7 H 1.083665 0.000000 8 C 1.501517 2.217672 0.000000 9 H 2.164988 2.411493 1.105671 0.000000 10 H 2.137085 2.840801 1.111137 1.771110 0.000000 11 C 2.889794 3.923122 2.586344 3.517867 2.989738 12 H 3.862098 4.923993 3.335925 4.241701 3.469666 13 H 3.386550 4.297629 3.317491 4.113710 3.940117 14 C 2.507884 3.388128 1.540865 2.180252 2.180472 15 H 2.907585 3.570293 2.165274 2.400441 3.065696 16 H 3.442322 4.292971 2.171042 2.581177 2.411734 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 H 1.107506 1.767453 0.000000 14 C 1.541241 2.179960 2.169232 0.000000 15 H 2.169213 2.879707 2.257248 1.107502 0.000000 16 H 2.179955 2.290636 2.880297 1.105349 1.767447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296497 4.6038747 2.6098526 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375616307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165866204787E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000012953 0.000482401 -0.000597073 2 1 0.000012590 0.000177213 -0.000252954 3 1 0.000010281 -0.000206411 -0.000126868 4 6 -0.000134953 0.000085221 0.000405258 5 1 0.000016817 -0.000045841 0.000130823 6 6 -0.000134944 -0.000086070 0.000405953 7 1 0.000016748 0.000045959 0.000131033 8 6 0.000014486 -0.000482247 -0.000596778 9 1 0.000009557 0.000206432 -0.000126771 10 1 0.000013330 -0.000177082 -0.000252934 11 6 0.000086819 0.000060889 0.000298689 12 1 -0.000063786 -0.000018653 0.000039147 13 1 0.000058826 -0.000022172 0.000103039 14 6 0.000086343 -0.000060284 0.000297797 15 1 0.000058531 0.000022414 0.000102606 16 1 -0.000063596 0.000018231 0.000039032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597073 RMS 0.000211504 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 = 0.109219997 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47158 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092574 1.408317 0.326748 2 1 0 -0.179198 1.394979 1.434529 3 1 0 -0.107756 2.474319 0.031833 4 6 0 -1.259774 0.666827 -0.256819 5 1 0 -2.070856 1.262967 -0.659535 6 6 0 -1.257497 -0.671008 -0.256926 7 1 0 -2.066553 -1.269830 -0.659748 8 6 0 -0.087872 -1.408669 0.326633 9 1 0 -0.099383 -2.474629 0.031388 10 1 0 -0.174845 -1.395982 1.434400 11 6 0 1.246349 0.772559 -0.092677 12 1 0 2.047178 1.147159 0.571266 13 1 0 1.502212 1.128829 -1.109797 14 6 0 1.249083 -0.768344 -0.092158 15 1 0 1.507069 -1.124362 -1.108827 16 1 0 2.050701 -1.139646 0.572689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111243 0.000000 3 H 1.106149 1.771337 0.000000 4 C 1.500903 2.135067 2.162751 0.000000 5 H 2.215284 2.825050 2.408138 1.084167 0.000000 6 C 2.453836 2.879593 3.361304 1.337838 2.136331 7 H 3.470192 3.879345 4.281801 2.136325 2.532800 8 C 2.816990 3.015994 3.894213 2.453865 3.470215 9 H 3.894169 4.116922 4.948955 3.361297 4.281788 10 H 3.016248 2.790964 4.117149 2.879665 3.879360 11 C 1.540396 2.179897 2.178322 2.513717 3.400835 12 H 2.169454 2.400705 2.587678 3.442727 4.299591 13 H 2.164513 3.061302 2.388652 2.927385 3.603824 14 C 2.591019 3.008443 3.517279 2.895029 3.933210 15 H 3.321775 3.957175 4.106003 3.404364 4.324667 16 H 3.338597 3.484184 4.244078 3.861434 4.927287 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500902 2.215266 0.000000 9 H 2.162730 2.408105 1.106152 0.000000 10 H 2.135019 2.824877 1.111249 1.771333 0.000000 11 C 2.894841 3.932968 2.591085 3.517188 3.009041 12 H 3.861671 4.927475 3.339242 4.244589 3.485678 13 H 3.403351 4.323447 3.321234 4.105157 3.957288 14 C 2.513875 3.401043 1.540406 2.178309 2.179881 15 H 2.928154 3.604665 2.164535 2.388305 3.061147 16 H 3.442681 4.299725 2.169427 2.588059 2.400273 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107667 1.767284 0.000000 14 C 1.540906 2.178586 2.167701 0.000000 15 H 2.167681 2.876497 2.253196 1.107664 0.000000 16 H 2.178582 2.286808 2.877078 1.105657 1.767277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174223 4.6014105 2.5921796 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308396138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175967586904E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.93D-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 -0.000016757 0.000211238 -0.000189993 2 1 0.000015714 0.000075257 -0.000233820 3 1 0.000002184 -0.000219710 -0.000015081 4 6 -0.000011257 0.000092918 0.000175456 5 1 0.000055165 -0.000036307 0.000072163 6 6 -0.000010995 -0.000093101 0.000175565 7 1 0.000055127 0.000036560 0.000072241 8 6 -0.000016195 -0.000211356 -0.000190024 9 1 0.000001409 0.000219764 -0.000015022 10 1 0.000016039 -0.000075152 -0.000233894 11 6 -0.000001573 0.000068677 0.000115643 12 1 -0.000052073 -0.000013533 -0.000005070 13 1 0.000008382 -0.000016727 0.000080648 14 6 -0.000001466 -0.000068554 0.000115721 15 1 0.000008291 0.000016730 0.000080486 16 1 -0.000051994 0.000013296 -0.000005017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233894 RMS 0.000105503 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 = 0.228164438 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 = 5.73294 # 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 -0.372635 1.414488 0.518642 2 1 0 -0.025559 1.036113 1.475493 3 1 0 -0.248876 2.483494 0.409038 4 6 0 -1.233250 0.709430 -0.278394 5 1 0 -1.816913 1.217371 -1.046130 6 6 0 -1.230679 -0.713361 -0.278727 7 1 0 -1.812121 -1.223009 -1.047021 8 6 0 -0.367958 -1.415760 0.518379 9 1 0 -0.240156 -2.484219 0.408094 10 1 0 -0.022789 -1.036674 1.475634 11 6 0 1.497833 0.686011 -0.256668 12 1 0 1.998074 1.253591 0.518447 13 1 0 1.306610 1.247250 -1.163763 14 6 0 1.500659 -0.681134 -0.255813 15 1 0 1.312190 -1.244396 -1.162223 16 1 0 2.002690 -1.245654 0.520372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085906 0.000000 3 H 1.081713 1.811658 0.000000 4 C 1.368588 2.154381 2.142161 0.000000 5 H 2.138529 3.098449 2.485824 1.089993 0.000000 6 C 2.428946 2.755043 3.414211 1.422793 2.158774 7 H 3.388187 3.828644 4.278084 2.158750 2.440385 8 C 2.830252 2.654240 3.902604 2.428994 3.388294 9 H 3.902523 3.684852 4.967720 3.414220 4.278166 10 H 2.654510 2.072790 3.685149 2.755125 3.828694 11 C 2.151845 2.333169 2.593280 2.731270 3.448643 12 H 2.376162 2.249072 2.563867 3.372317 4.123510 13 H 2.382923 2.963938 2.534076 2.742994 3.125881 14 C 2.915586 2.876752 3.676652 3.067318 3.903231 15 H 3.568418 3.734681 4.336237 3.328341 3.983097 16 H 3.566304 3.198830 4.357578 3.864154 4.807264 6 7 8 9 10 6 C 0.000000 7 H 1.089997 0.000000 8 C 1.368587 2.138513 0.000000 9 H 2.142148 2.485777 1.081712 0.000000 10 H 2.154370 3.098422 1.085903 1.811705 0.000000 11 C 3.066513 3.901899 2.915358 3.675986 2.877640 12 H 3.863836 4.806436 3.567007 4.358105 3.200846 13 H 3.326427 3.980238 3.567268 4.334407 3.734975 14 C 2.731624 3.448790 2.151924 2.592745 2.333498 15 H 2.743855 3.126507 2.382579 2.532358 2.963716 16 H 3.372916 4.124320 2.376743 2.564567 2.249170 11 12 13 14 15 11 C 0.000000 12 H 1.083139 0.000000 13 H 1.083687 1.818789 0.000000 14 C 1.367148 2.142443 2.140256 0.000000 15 H 2.140319 3.087884 2.491653 1.083681 0.000000 16 H 2.142429 2.499251 3.087946 1.083134 1.818768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833480 3.8275885 2.4374253 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9259392069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000877 0.000001 -0.002920 Rot= 0.999999 0.000002 -0.001452 -0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879191840 A.U. after 17 cycles NFock= 16 Conv=0.37D-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=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.22D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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 -0.010093305 0.003787291 0.003839704 2 1 0.000491743 -0.000060873 -0.000617695 3 1 -0.000415913 0.000208848 0.000273802 4 6 0.000140548 0.002556831 0.000617868 5 1 0.000235804 -0.000162948 -0.000294584 6 6 0.000142901 -0.002564625 0.000617058 7 1 0.000230796 0.000163726 -0.000290668 8 6 -0.010062212 -0.003829658 0.003816466 9 1 -0.000430001 -0.000216842 0.000288248 10 1 0.000500406 0.000066354 -0.000625589 11 6 0.010475255 -0.002375752 -0.004170515 12 1 -0.000458537 0.000020361 0.000061414 13 1 -0.000359115 0.000023566 0.000289551 14 6 0.010421373 0.002424139 -0.004151272 15 1 -0.000366993 -0.000018653 0.000288746 16 1 -0.000452749 -0.000021765 0.000057465 ------------------------------------------------------------------- Cartesian Forces: Max 0.010475255 RMS 0.003363127 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 = 0.000024264 at pt 19 Maximum DWI gradient std dev = 0.034797568 at pt 21 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389810 1.420528 0.524392 2 1 0 -0.015426 1.034177 1.467286 3 1 0 -0.258180 2.488208 0.414656 4 6 0 -1.232687 0.714063 -0.277023 5 1 0 -1.813073 1.214787 -1.052185 6 6 0 -1.230117 -0.718010 -0.277348 7 1 0 -1.808398 -1.220427 -1.052988 8 6 0 -0.385091 -1.421873 0.524095 9 1 0 -0.249658 -2.489033 0.413919 10 1 0 -0.012495 -1.034622 1.467331 11 6 0 1.515199 0.681026 -0.263551 12 1 0 1.991475 1.255667 0.521095 13 1 0 1.299996 1.249338 -1.160591 14 6 0 1.517934 -0.676064 -0.262681 15 1 0 1.305422 -1.246422 -1.159064 16 1 0 1.996142 -1.247752 0.522940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085578 0.000000 3 H 1.081346 1.811399 0.000000 4 C 1.360808 2.151002 2.139083 0.000000 5 H 2.133917 3.100304 2.488155 1.090160 0.000000 6 C 2.433567 2.754883 3.421019 1.432076 2.162386 7 H 3.387501 3.827502 4.279151 2.162364 2.435219 8 C 2.842405 2.656773 3.913670 2.433604 3.387589 9 H 3.913632 3.684760 4.977249 3.421048 4.279253 10 H 2.656928 2.068801 3.684945 2.754912 3.827517 11 C 2.190155 2.337375 2.621211 2.748117 3.461826 12 H 2.386988 2.229795 2.567379 3.365345 4.117216 13 H 2.392472 2.946585 2.538527 2.735269 3.115148 14 C 2.941882 2.875570 3.691340 3.081976 3.910785 15 H 3.580567 3.720683 4.343836 3.326183 3.974164 16 H 3.579453 3.185183 4.364755 3.861864 4.801586 6 7 8 9 10 6 C 0.000000 7 H 1.090160 0.000000 8 C 1.360809 2.133910 0.000000 9 H 2.139082 2.488141 1.081347 0.000000 10 H 2.150988 3.100290 1.085581 1.811418 0.000000 11 C 3.081275 3.909608 2.941713 3.690930 2.876326 12 H 3.861550 4.800814 3.580125 4.365425 3.186955 13 H 3.324462 3.971578 3.579533 4.342341 3.720898 14 C 2.748410 3.461994 2.190149 2.620882 2.337460 15 H 2.735982 3.115734 2.391995 2.537051 2.946136 16 H 3.365982 4.118109 2.387591 2.568323 2.229781 11 12 13 14 15 11 C 0.000000 12 H 1.082922 0.000000 13 H 1.083499 1.818310 0.000000 14 C 1.357094 2.137786 2.135629 0.000000 15 H 2.135652 3.090963 2.495766 1.083500 0.000000 16 H 2.137770 2.503423 3.091011 1.082917 1.818305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3605975 3.7814026 2.4150282 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7315440575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000353 0.000001 -0.000117 Rot= 1.000000 0.000001 0.000045 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109545768387 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-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=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-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 -0.015331763 0.005856927 0.005794947 2 1 0.000630764 -0.000049200 -0.000719488 3 1 -0.000832588 0.000400615 0.000504266 4 6 0.000035254 0.003469598 0.000851475 5 1 0.000278873 -0.000218657 -0.000431563 6 6 0.000038094 -0.003476470 0.000856238 7 1 0.000274816 0.000218858 -0.000429042 8 6 -0.015308098 -0.005911787 0.005784283 9 1 -0.000834770 -0.000404932 0.000507877 10 1 0.000634606 0.000053053 -0.000723583 11 6 0.016037766 -0.003349474 -0.006364456 12 1 -0.000435865 0.000087217 0.000080707 13 1 -0.000375706 0.000084896 0.000284774 14 6 0.016003972 0.003413155 -0.006360969 15 1 -0.000382026 -0.000084301 0.000285814 16 1 -0.000433329 -0.000089496 0.000078720 ------------------------------------------------------------------- Cartesian Forces: Max 0.016037766 RMS 0.005111293 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 = 0.000017207 at pt 45 Maximum DWI gradient std dev = 0.020806248 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406784 1.426980 0.530632 2 1 0 -0.007605 1.033558 1.460035 3 1 0 -0.270461 2.493809 0.421729 4 6 0 -1.232670 0.717843 -0.276059 5 1 0 -1.810038 1.212216 -1.057795 6 6 0 -1.230096 -0.721796 -0.276379 7 1 0 -1.805404 -1.217853 -1.058569 8 6 0 -0.402042 -1.428386 0.530324 9 1 0 -0.261949 -2.494687 0.421019 10 1 0 -0.004632 -1.033955 1.460058 11 6 0 1.532936 0.677230 -0.270573 12 1 0 1.987627 1.257469 0.522466 13 1 0 1.296023 1.251122 -1.158342 14 6 0 1.535641 -0.672200 -0.269699 15 1 0 1.301381 -1.248206 -1.156805 16 1 0 1.992325 -1.249568 0.524285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085317 0.000000 3 H 1.081003 1.810940 0.000000 4 C 1.354885 2.148135 2.137010 0.000000 5 H 2.130340 3.101637 2.490335 1.090353 0.000000 6 C 2.438514 2.755157 3.427590 1.439642 2.165028 7 H 3.387749 3.826787 4.280627 2.165009 2.430073 8 C 2.855370 2.661036 3.925904 2.438544 3.387824 9 H 3.925871 3.686836 4.988503 3.427618 4.280724 10 H 2.661158 2.067516 3.686993 2.755173 3.826795 11 C 2.228580 2.344193 2.651694 2.765909 3.475831 12 H 2.400418 2.215880 2.576363 3.361421 4.113579 13 H 2.404810 2.933033 2.548484 2.730769 3.107932 14 C 2.969866 2.878055 3.709945 3.097709 3.919909 15 H 3.594704 3.710492 4.354898 3.326030 3.967923 16 H 3.594394 3.176163 4.375338 3.861586 4.798053 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.354885 2.130336 0.000000 9 H 2.137010 2.490329 1.081005 0.000000 10 H 2.148120 3.101625 1.085318 1.810952 0.000000 11 C 3.097040 3.918774 2.969713 3.709578 2.878776 12 H 3.861268 4.797288 3.595052 4.376021 3.177861 13 H 3.324386 3.965430 3.593714 4.353474 3.710701 14 C 2.766190 3.476008 2.228557 2.651392 2.344220 15 H 2.731416 3.108486 2.404271 2.547007 2.932498 16 H 3.362083 4.114507 2.401042 2.577350 2.215851 11 12 13 14 15 11 C 0.000000 12 H 1.082743 0.000000 13 H 1.083334 1.817546 0.000000 14 C 1.349434 2.134348 2.132198 0.000000 15 H 2.132213 3.093428 2.499334 1.083336 0.000000 16 H 2.134335 2.507042 3.093463 1.082739 1.817544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352358 3.7317651 2.3908435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979581249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106582651833 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-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=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-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 -0.017298273 0.006970273 0.006932304 2 1 0.000502976 0.000057628 -0.000663050 3 1 -0.001226360 0.000536503 0.000697093 4 6 -0.000421086 0.003229163 0.000642204 5 1 0.000231361 -0.000234237 -0.000449254 6 6 -0.000419115 -0.003235827 0.000646959 7 1 0.000228135 0.000234499 -0.000447054 8 6 -0.017273978 -0.007031901 0.006922469 9 1 -0.001226446 -0.000541408 0.000698867 10 1 0.000506270 -0.000054304 -0.000664891 11 6 0.018594082 -0.002810198 -0.007357170 12 1 -0.000206170 0.000098778 -0.000001283 13 1 -0.000175887 0.000094635 0.000198997 14 6 0.018569420 0.002880080 -0.007353208 15 1 -0.000181330 -0.000093979 0.000200236 16 1 -0.000203599 -0.000099705 -0.000003216 ------------------------------------------------------------------- Cartesian Forces: Max 0.018594082 RMS 0.005837215 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 = 0.000010755 at pt 45 Maximum DWI gradient std dev = 0.011162648 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423493 1.433692 0.537236 2 1 0 -0.002487 1.034455 1.454124 3 1 0 -0.285967 2.500230 0.430212 4 6 0 -1.233137 0.720835 -0.275445 5 1 0 -1.807915 1.209728 -1.062814 6 6 0 -1.230561 -0.724794 -0.275761 7 1 0 -1.803313 -1.215363 -1.063564 8 6 0 -0.418729 -1.435157 0.536919 9 1 0 -0.277450 -2.501167 0.429516 10 1 0 0.000520 -1.034818 1.454133 11 6 0 1.550941 0.674528 -0.277679 12 1 0 1.986948 1.259000 0.522440 13 1 0 1.295090 1.252622 -1.157200 14 6 0 1.553625 -0.669430 -0.276802 15 1 0 1.300393 -1.249702 -1.155651 16 1 0 1.991675 -1.251100 0.524238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085043 0.000000 3 H 1.080681 1.810319 0.000000 4 C 1.350607 2.145755 2.135727 0.000000 5 H 2.127661 3.102461 2.492157 1.090566 0.000000 6 C 2.443642 2.756016 3.433867 1.445632 2.166833 7 H 3.388799 3.826671 4.282445 2.166817 2.425095 8 C 2.868853 2.667115 3.939071 2.443665 3.388864 9 H 3.939042 3.691348 5.001405 3.433891 4.282536 10 H 2.667214 2.069275 3.691484 2.756024 3.826675 11 C 2.266894 2.354109 2.684871 2.784464 3.490672 12 H 2.416809 2.208237 2.591390 3.360832 4.112960 13 H 2.420213 2.924093 2.564400 2.729876 3.104737 14 C 2.999129 2.884582 3.732387 3.114303 3.930521 15 H 3.610852 3.704834 4.369610 3.328145 3.964718 16 H 3.611276 3.172559 4.389644 3.863604 4.797008 6 7 8 9 10 6 C 0.000000 7 H 1.090567 0.000000 8 C 1.350606 2.127659 0.000000 9 H 2.135729 2.492156 1.080682 0.000000 10 H 2.145742 3.102452 1.085044 1.810328 0.000000 11 C 3.113658 3.929418 2.998989 3.732047 2.885280 12 H 3.863280 4.796245 3.611921 4.390330 3.174201 13 H 3.326564 3.962300 3.609899 4.368236 3.705045 14 C 2.784737 3.490855 2.266861 2.684582 2.354098 15 H 2.730469 3.105262 2.419621 2.562910 2.923494 16 H 3.361518 4.113919 2.417454 2.592405 2.208208 11 12 13 14 15 11 C 0.000000 12 H 1.082543 0.000000 13 H 1.083149 1.816562 0.000000 14 C 1.343961 2.131995 2.129842 0.000000 15 H 2.129851 3.095308 2.502330 1.083151 0.000000 16 H 2.131985 2.510106 3.095334 1.082540 1.816562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078869 3.6792553 2.3651888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2276865535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400219110 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-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=6.43D-09 Max=4.05D-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 -0.017529997 0.007254745 0.007301517 2 1 0.000292397 0.000181830 -0.000527868 3 1 -0.001539085 0.000612764 0.000827977 4 6 -0.000808000 0.002651701 0.000420083 5 1 0.000156518 -0.000227603 -0.000408824 6 6 -0.000807401 -0.002658255 0.000424813 7 1 0.000153766 0.000227704 -0.000406977 8 6 -0.017506217 -0.007316823 0.007293435 9 1 -0.001538031 -0.000618503 0.000828689 10 1 0.000295200 -0.000179691 -0.000529152 11 6 0.019268419 -0.002053658 -0.007596404 12 1 0.000076566 0.000093672 -0.000104743 13 1 0.000080152 0.000087805 0.000087430 14 6 0.019251063 0.002124460 -0.007592572 15 1 0.000075616 -0.000086672 0.000088771 16 1 0.000079034 -0.000093475 -0.000106174 ------------------------------------------------------------------- Cartesian Forces: Max 0.019268419 RMS 0.005979829 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007659320 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 = 1.04469 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439927 1.440441 0.544003 2 1 0 0.000117 1.036779 1.449612 3 1 0 -0.304479 2.507244 0.439856 4 6 0 -1.233954 0.723193 -0.275051 5 1 0 -1.806621 1.207336 -1.067202 6 6 0 -1.231378 -0.727158 -0.275362 7 1 0 -1.802048 -1.212970 -1.067933 8 6 0 -0.435141 -1.441964 0.543679 9 1 0 -0.295947 -2.508249 0.439164 10 1 0 0.003154 -1.037121 1.449610 11 6 0 1.569059 0.672614 -0.284800 12 1 0 1.989267 1.260301 0.521124 13 1 0 1.297025 1.253878 -1.157119 14 6 0 1.571727 -0.667450 -0.283920 15 1 0 1.302282 -1.250944 -1.155556 16 1 0 1.994020 -1.252391 0.522907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084762 0.000000 3 H 1.080398 1.809600 0.000000 4 C 1.347507 2.143765 2.134913 0.000000 5 H 2.125600 3.102861 2.493474 1.090800 0.000000 6 C 2.448722 2.757460 3.439772 1.450353 2.167990 7 H 3.390325 3.827166 4.284406 2.167976 2.420311 8 C 2.882408 2.674757 3.952732 2.448739 3.390381 9 H 3.952704 3.698091 5.015500 3.439793 4.284489 10 H 2.674838 2.073902 3.698211 2.757462 3.827169 11 C 2.304885 2.366934 2.720503 2.803486 3.506180 12 H 2.435971 2.206528 2.612038 3.363262 4.115137 13 H 2.438366 2.919615 2.585745 2.732312 3.105298 14 C 3.029095 2.894734 3.758016 3.131424 3.942283 15 H 3.628684 3.703540 4.387596 3.332417 3.964370 16 H 3.629861 3.174071 4.407363 3.867749 4.798289 6 7 8 9 10 6 C 0.000000 7 H 1.090801 0.000000 8 C 1.347505 2.125598 0.000000 9 H 2.134916 2.493478 1.080399 0.000000 10 H 2.143753 3.102854 1.084763 1.809607 0.000000 11 C 3.130798 3.941204 3.028966 3.757693 2.895416 12 H 3.867420 4.797525 3.630495 4.408048 3.175670 13 H 3.330889 3.962013 3.627764 4.386260 3.703757 14 C 2.803755 3.506370 2.304845 2.720220 2.366898 15 H 2.732861 3.105799 2.437731 2.584238 2.918964 16 H 3.363971 4.116122 2.436635 2.613071 2.206506 11 12 13 14 15 11 C 0.000000 12 H 1.082342 0.000000 13 H 1.082964 1.815417 0.000000 14 C 1.340067 2.130413 2.128248 0.000000 15 H 2.128253 3.096701 2.504828 1.082967 0.000000 16 H 2.130406 2.512697 3.096720 1.082338 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797384 3.6249600 2.3386584 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9307464809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000422 -0.000001 -0.000025 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100220042597 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-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 -0.016877881 0.007011962 0.007171314 2 1 0.000086548 0.000289457 -0.000377531 3 1 -0.001751576 0.000635772 0.000895924 4 6 -0.001063606 0.002055040 0.000273528 5 1 0.000083686 -0.000211484 -0.000346462 6 6 -0.001064228 -0.002061387 0.000278099 7 1 0.000081301 0.000211411 -0.000344886 8 6 -0.016855616 -0.007071618 0.007164659 9 1 -0.001750017 -0.000642141 0.000896046 10 1 0.000089084 -0.000288357 -0.000378474 11 6 0.018876515 -0.001413648 -0.007406558 12 1 0.000330047 0.000082528 -0.000196260 13 1 0.000311385 0.000075115 -0.000015220 14 6 0.018864378 0.001482146 -0.007402996 15 1 0.000307688 -0.000073459 -0.000013891 16 1 0.000332292 -0.000081337 -0.000197294 ------------------------------------------------------------------- Cartesian Forces: Max 0.018876515 RMS 0.005805384 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= -0.0001511264 Current lowest Hessian eigenvalue = 0.0000210040 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005493012 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 = 1.30592 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456097 1.447074 0.550797 2 1 0 0.000533 1.040363 1.446427 3 1 0 -0.325632 2.514616 0.450374 4 6 0 -1.235028 0.725050 -0.274776 5 1 0 -1.806045 1.205035 -1.070984 6 6 0 -1.232453 -0.729021 -0.275083 7 1 0 -1.801498 -1.210671 -1.071698 8 6 0 -0.451290 -1.448653 0.550466 9 1 0 -0.317080 -2.515698 0.449681 10 1 0 0.003598 -1.040696 1.446418 11 6 0 1.587198 0.671249 -0.291891 12 1 0 1.994259 1.261413 0.518694 13 1 0 1.301489 1.254927 -1.157988 14 6 0 1.589855 -0.666020 -0.291007 15 1 0 1.306707 -1.251974 -1.156411 16 1 0 1.999037 -1.253483 0.520466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084472 0.000000 3 H 1.080164 1.808848 0.000000 4 C 1.345222 2.142096 2.134336 0.000000 5 H 2.123938 3.102935 2.494224 1.091052 0.000000 6 C 2.453608 2.759451 3.445257 1.454073 2.168649 7 H 3.392079 3.828240 4.286333 2.168637 2.415711 8 C 2.895731 2.683672 3.966524 2.453621 3.392127 9 H 3.966499 3.706744 5.030322 3.445274 4.286408 10 H 2.683739 2.081062 3.706851 2.759449 3.828241 11 C 2.342452 2.382331 2.758238 2.822790 3.522217 12 H 2.457589 2.210089 2.637628 3.368319 4.119778 13 H 2.458856 2.919161 2.611736 2.737655 3.109152 14 C 3.059366 2.907983 3.786183 3.148858 3.954915 15 H 3.647862 3.706166 4.408343 3.338611 3.966537 16 H 3.649879 3.180119 4.428044 3.873782 4.801633 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345220 2.123938 0.000000 9 H 2.134340 2.494230 1.080164 0.000000 10 H 2.142085 3.102929 1.084473 1.808853 0.000000 11 C 3.148248 3.953856 3.059246 3.785873 2.908653 12 H 3.873445 4.800866 3.650504 4.428726 3.181683 13 H 3.337129 3.964233 3.646971 4.407037 3.706391 14 C 2.823056 3.522414 2.342407 2.757958 2.382277 15 H 2.738167 3.109634 2.458185 2.610214 2.918468 16 H 3.369049 4.120787 2.458271 2.638673 2.210078 11 12 13 14 15 11 C 0.000000 12 H 1.082146 0.000000 13 H 1.082790 1.814176 0.000000 14 C 1.337271 2.129355 2.127168 0.000000 15 H 2.127171 3.097712 2.506906 1.082793 0.000000 16 H 2.129349 2.514901 3.097725 1.082142 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516574 3.5697038 2.3116902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6157089099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000435 -0.000001 0.000005 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971596575157E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-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=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015800488 0.006476769 0.006754520 2 1 -0.000078930 0.000366895 -0.000242312 3 1 -0.001864736 0.000617670 0.000909822 4 6 -0.001209253 0.001547464 0.000202993 5 1 0.000024303 -0.000192237 -0.000282032 6 6 -0.001210719 -0.001553506 0.000207308 7 1 0.000022223 0.000192021 -0.000280676 8 6 -0.015780325 -0.006532585 0.006749061 9 1 -0.001863026 -0.000624385 0.000909616 10 1 -0.000076580 -0.000366610 -0.000243034 11 6 0.017914219 -0.000953204 -0.006986317 12 1 0.000523551 0.000070303 -0.000262515 13 1 0.000485769 0.000061651 -0.000095645 14 6 0.017905671 0.001017706 -0.006983151 15 1 0.000482789 -0.000059590 -0.000094393 16 1 0.000525531 -0.000068363 -0.000263245 ------------------------------------------------------------------- Cartesian Forces: Max 0.017914219 RMS 0.005466832 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119289 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56718 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472029 1.453494 0.557532 2 1 0 -0.000875 1.045002 1.444428 3 1 0 -0.348982 2.522132 0.461479 4 6 0 -1.236305 0.726516 -0.274549 5 1 0 -1.806066 1.202814 -1.074225 6 6 0 -1.233731 -0.730493 -0.274851 7 1 0 -1.801542 -1.208453 -1.074923 8 6 0 -0.467203 -1.455130 0.557197 9 1 0 -0.340408 -2.523298 0.460782 10 1 0 0.002217 -1.045334 1.444412 11 6 0 1.605316 0.670258 -0.298925 12 1 0 2.001549 1.262369 0.515350 13 1 0 1.308076 1.255805 -1.159666 14 6 0 1.607965 -0.664964 -0.298039 15 1 0 1.313261 -1.252827 -1.158076 16 1 0 2.006351 -1.254412 0.517113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.079978 1.808115 0.000000 4 C 1.343493 2.140701 2.133850 0.000000 5 H 2.122529 3.102778 2.494410 1.091316 0.000000 6 C 2.458222 2.761926 3.450294 1.457011 2.168926 7 H 3.393889 3.829829 4.288091 2.168916 2.411271 8 C 2.908629 2.693567 3.980170 2.458231 3.393930 9 H 3.980146 3.716935 5.045437 3.450309 4.288159 10 H 2.693624 2.090339 3.717030 2.761922 3.829829 11 C 2.379567 2.399909 2.797665 2.842282 3.538676 12 H 2.481309 2.218138 2.667377 3.375615 4.126527 13 H 2.481255 2.922173 2.641502 2.745442 3.115764 14 C 3.089700 2.923789 3.816293 3.166487 3.968207 15 H 3.668071 3.712142 4.431289 3.346446 3.970819 16 H 3.671070 3.190012 4.451176 3.881445 4.806749 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 C 1.343492 2.122529 0.000000 9 H 2.133854 2.494418 1.079979 0.000000 10 H 2.140691 3.102773 1.084176 1.808119 0.000000 11 C 3.165891 3.967166 3.089588 3.815992 2.924450 12 H 3.881102 4.805979 3.671688 4.451855 3.191548 13 H 3.345005 3.968561 3.667206 4.430008 3.712375 14 C 2.842546 3.538880 2.379519 2.797387 2.399842 15 H 2.745922 3.116229 2.480552 2.639966 2.921443 16 H 3.376363 4.127558 2.482007 2.668431 2.218141 11 12 13 14 15 11 C 0.000000 12 H 1.081961 0.000000 13 H 1.082632 1.812905 0.000000 14 C 1.335225 2.128643 2.126426 0.000000 15 H 2.126427 3.098436 2.508638 1.082635 0.000000 16 H 2.128639 2.516786 3.098445 1.081958 1.812908 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242225 3.5140608 2.2845795 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2892329936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942811410115E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=6.19D-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=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-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 -0.014538892 0.005808464 0.006197831 2 1 -0.000197794 0.000412570 -0.000133153 3 1 -0.001890912 0.000571356 0.000882633 4 6 -0.001284622 0.001146376 0.000183667 5 1 -0.000019284 -0.000172698 -0.000224741 6 6 -0.001286567 -0.001152081 0.000187650 7 1 -0.000021096 0.000172386 -0.000223576 8 6 -0.014521069 -0.005859811 0.006193364 9 1 -0.001889258 -0.000578154 0.000882258 10 1 -0.000195606 -0.000412873 -0.000133719 11 6 0.016672313 -0.000639961 -0.006453701 12 1 0.000654187 0.000058668 -0.000302447 13 1 0.000599431 0.000049277 -0.000151655 14 6 0.016666231 0.000699674 -0.006450950 15 1 0.000597037 -0.000046965 -0.000150510 16 1 0.000655903 -0.000056226 -0.000302951 ------------------------------------------------------------------- Cartesian Forces: Max 0.016672313 RMS 0.005051378 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252613 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82846 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487753 1.459649 0.564167 2 1 0 -0.003781 1.050483 1.443450 3 1 0 -0.374065 2.529605 0.472917 4 6 0 -1.237760 0.727676 -0.274324 5 1 0 -1.806570 1.200660 -1.077010 6 6 0 -1.235188 -0.731660 -0.274622 7 1 0 -1.802068 -1.206304 -1.077693 8 6 0 -0.482908 -1.461341 0.563827 9 1 0 -0.365470 -2.530861 0.472215 10 1 0 -0.000661 -1.050821 1.443428 11 6 0 1.623407 0.669524 -0.305892 12 1 0 2.010784 1.263196 0.511276 13 1 0 1.316397 1.256542 -1.162013 14 6 0 1.626051 -0.664166 -0.305003 15 1 0 1.321553 -1.253534 -1.160410 16 1 0 2.015608 -1.255203 0.513033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 H 1.079841 1.807442 0.000000 4 C 1.342148 2.139545 2.133374 0.000000 5 H 2.121277 3.102470 2.494081 1.091587 0.000000 6 C 2.462531 2.764809 3.454880 1.459338 2.168908 7 H 3.395650 3.831852 4.289592 2.168899 2.406968 8 C 2.920994 2.704174 3.993464 2.462538 3.395685 9 H 3.993442 3.728289 5.060473 3.454891 4.289652 10 H 2.704222 2.101306 3.728374 2.764803 3.831850 11 C 2.416257 2.419312 2.838369 2.861932 3.555484 12 H 2.506807 2.229949 2.700513 3.384817 4.135064 13 H 2.505176 2.928100 2.674201 2.755251 3.124623 14 C 3.119970 2.941676 3.847830 3.184270 3.982016 15 H 3.689053 3.720899 4.455897 3.355655 3.976830 16 H 3.693217 3.203092 4.476262 3.890520 4.813371 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 C 1.342147 2.121277 0.000000 9 H 2.133378 2.494090 1.079842 0.000000 10 H 2.139536 3.102466 1.083875 1.807445 0.000000 11 C 3.183687 3.980991 3.119865 3.847538 2.942330 12 H 3.890170 4.812598 3.693827 4.476938 3.204605 13 H 3.354250 3.974612 3.688212 4.454638 3.721141 14 C 2.862196 3.555695 2.416207 2.838093 2.419236 15 H 2.755703 3.125073 2.504447 2.672653 2.927339 16 H 3.385583 4.136116 2.507519 2.701573 2.229966 11 12 13 14 15 11 C 0.000000 12 H 1.081790 0.000000 13 H 1.082492 1.811661 0.000000 14 C 1.333693 2.128157 2.125905 0.000000 15 H 2.125904 3.098951 2.510082 1.082495 0.000000 16 H 2.128153 2.518404 3.098958 1.081787 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977856 3.4583929 2.2575059 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9560686639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000445 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916157121429E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=2.69D-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 -0.013221266 0.005102507 0.005589990 2 1 -0.000276425 0.000430326 -0.000050530 3 1 -0.001847014 0.000508185 0.000827240 4 6 -0.001321242 0.000840548 0.000192949 5 1 -0.000048583 -0.000153930 -0.000177594 6 6 -0.001323366 -0.000845948 0.000196547 7 1 -0.000050155 0.000153562 -0.000176598 8 6 -0.013205810 -0.005149222 0.005586332 9 1 -0.001845537 -0.000514802 0.000826807 10 1 -0.000274394 -0.000431032 -0.000050993 11 6 0.015317456 -0.000429966 -0.005877177 12 1 0.000730902 0.000048033 -0.000320375 13 1 0.000660948 0.000038561 -0.000186052 14 6 0.015313096 0.000484620 -0.005874800 15 1 0.000659024 -0.000036140 -0.000185030 16 1 0.000732368 -0.000045303 -0.000320714 ------------------------------------------------------------------- Cartesian Forces: Max 0.015317456 RMS 0.004608325 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727487 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 = 2.08975 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503298 1.465509 0.570681 2 1 0 -0.007933 1.056602 1.443344 3 1 0 -0.400428 2.536882 0.484477 4 6 0 -1.239395 0.728596 -0.274069 5 1 0 -1.807459 1.198564 -1.079426 6 6 0 -1.236826 -0.732586 -0.274363 7 1 0 -1.802979 -1.204214 -1.080095 8 6 0 -0.498436 -1.467255 0.570337 9 1 0 -0.391811 -2.538232 0.483768 10 1 0 -0.004785 -1.056951 1.443316 11 6 0 1.641488 0.668971 -0.312789 12 1 0 2.021672 1.263909 0.506628 13 1 0 1.326119 1.257161 -1.164903 14 6 0 1.644126 -0.663547 -0.311897 15 1 0 1.331250 -1.254119 -1.163286 16 1 0 2.026516 -1.255875 0.508380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806850 0.000000 4 C 1.341075 2.138596 2.132875 0.000000 5 H 2.120129 3.102067 2.493316 1.091864 0.000000 6 C 2.466533 2.768012 3.459021 1.461185 2.168661 7 H 3.397301 3.834218 4.290785 2.168654 2.402782 8 C 2.932769 2.715252 4.006257 2.466538 3.397331 9 H 4.006236 3.740452 5.075122 3.459030 4.290837 10 H 2.715293 2.113556 3.740527 2.768006 3.834216 11 C 2.452571 2.440257 2.879956 2.881760 3.572596 12 H 2.533816 2.244930 2.736333 3.395674 4.145128 13 H 2.530302 2.936473 2.709078 2.766736 3.135291 14 C 3.150121 2.961264 3.880356 3.202216 3.996249 15 H 3.710605 3.731938 4.481687 3.366018 3.984241 16 H 3.716150 3.218803 4.502847 3.900836 4.821282 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341073 2.120130 0.000000 9 H 2.132879 2.493325 1.079747 0.000000 10 H 2.138589 3.102063 1.083574 1.806852 0.000000 11 C 3.201645 3.995239 3.150024 3.880072 2.961913 12 H 3.900480 4.820506 3.716754 4.503521 3.220296 13 H 3.364646 3.982061 3.709785 4.480448 3.732189 14 C 2.882024 3.572812 2.452520 2.879682 2.440174 15 H 2.767163 3.135730 2.529550 2.707522 2.935684 16 H 3.396456 4.146197 2.534541 2.737399 2.244963 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 1.082370 1.810485 0.000000 14 C 1.332521 2.127818 2.125528 0.000000 15 H 2.125527 3.099315 2.511286 1.082372 0.000000 16 H 2.127815 2.519789 3.099320 1.081632 1.810488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725504 3.4029082 2.2305692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6194456430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891765879651E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=3.00D-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=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-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 -0.011916052 0.004411047 0.004980469 2 1 -0.000324635 0.000425720 0.000009550 3 1 -0.001750461 0.000437131 0.000754512 4 6 -0.001339186 0.000612209 0.000215520 5 1 -0.000066368 -0.000136212 -0.000140515 6 6 -0.001341298 -0.000617356 0.000218687 7 1 -0.000067720 0.000135826 -0.000139669 8 6 -0.011902857 -0.004453171 0.004977480 9 1 -0.001749218 -0.000443402 0.000754080 10 1 -0.000322769 -0.000426686 0.000009163 11 6 0.013943822 -0.000288818 -0.005295856 12 1 0.000765792 0.000038512 -0.000321896 13 1 0.000682388 0.000029599 -0.000203262 14 6 0.013940689 0.000338425 -0.005293785 15 1 0.000680845 -0.000027174 -0.000202360 16 1 0.000767028 -0.000035651 -0.000322117 ------------------------------------------------------------------- Cartesian Forces: Max 0.013943822 RMS 0.004165154 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 = 0.002442616 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 = 2.35105 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518692 1.471057 0.577068 2 1 0 -0.013159 1.063170 1.443991 3 1 0 -0.427638 2.543841 0.495982 4 6 0 -1.241227 0.729327 -0.273764 5 1 0 -1.808653 1.196523 -1.081556 6 6 0 -1.238661 -0.733324 -0.274054 7 1 0 -1.804193 -1.202179 -1.082213 8 6 0 -0.513813 -1.472858 0.576720 9 1 0 -0.419002 -2.545288 0.495266 10 1 0 -0.009983 -1.063535 1.443958 11 6 0 1.659587 0.668546 -0.319617 12 1 0 2.033985 1.264518 0.501527 13 1 0 1.336976 1.257681 -1.168226 14 6 0 1.662221 -0.663058 -0.318722 15 1 0 1.342084 -1.254601 -1.166596 16 1 0 2.038847 -1.256438 0.503276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083278 0.000000 3 H 1.079690 1.806350 0.000000 4 C 1.340200 2.137822 2.132345 0.000000 5 H 2.119057 3.101608 2.492206 1.092141 0.000000 6 C 2.470235 2.771448 3.462733 1.462654 2.168239 7 H 3.398811 3.836836 4.291650 2.168233 2.398706 8 C 2.943920 2.726582 4.018434 2.470238 3.398836 9 H 4.018415 3.753100 5.089136 3.462740 4.291696 10 H 2.726617 2.126707 3.753166 2.771441 3.836835 11 C 2.488567 2.462543 2.922061 2.901812 3.589985 12 H 2.562133 2.262649 2.774218 3.408008 4.156518 13 H 2.556381 2.946927 2.745480 2.779632 3.147417 14 C 3.180137 2.982267 3.913496 3.220368 4.010851 15 H 3.732569 3.744852 4.508242 3.377369 3.992792 16 H 3.739744 3.236704 4.530532 3.912281 4.830317 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119058 0.000000 9 H 2.132348 2.492216 1.079690 0.000000 10 H 2.137815 3.101605 1.083279 1.806352 0.000000 11 C 3.219806 4.009854 3.180047 3.913220 2.982912 12 H 3.911919 4.829538 3.740342 4.531204 3.238180 13 H 3.376026 3.990645 3.731769 4.507022 3.745110 14 C 2.902076 3.590208 2.488516 2.921789 2.462455 15 H 2.780037 3.147845 2.555610 2.743918 2.946114 16 H 3.408804 4.157604 2.562870 2.775287 2.262697 11 12 13 14 15 11 C 0.000000 12 H 1.081496 0.000000 13 H 1.082264 1.809405 0.000000 14 C 1.331607 2.127573 2.125249 0.000000 15 H 2.125248 3.099569 2.512288 1.082267 0.000000 16 H 2.127570 2.520961 3.099571 1.081493 1.809408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486339 3.3477113 2.2038183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2814923797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869659556253E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-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 -0.010659421 0.003759750 0.004395295 2 1 -0.000351481 0.000404360 0.000052143 3 1 -0.001617155 0.000364874 0.000672808 4 6 -0.001349741 0.000444127 0.000241942 5 1 -0.000075464 -0.000119525 -0.000112138 6 6 -0.001351704 -0.000449104 0.000244681 7 1 -0.000076615 0.000119143 -0.000111425 8 6 -0.010648352 -0.003797435 0.004392825 9 1 -0.001616167 -0.000370674 0.000672412 10 1 -0.000349783 -0.000405479 0.000051825 11 6 0.012603863 -0.000193112 -0.004731647 12 1 0.000770105 0.000030175 -0.000312159 13 1 0.000675198 0.000022303 -0.000207621 14 6 0.012601622 0.000237849 -0.004729815 15 1 0.000673963 -0.000019951 -0.000206835 16 1 0.000771133 -0.000027301 -0.000312292 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603863 RMS 0.003736889 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327054 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61236 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533954 1.476280 0.583326 2 1 0 -0.019361 1.070008 1.445305 3 1 0 -0.455289 2.550385 0.507286 4 6 0 -1.243287 0.729908 -0.273394 5 1 0 -1.810084 1.194538 -1.083476 6 6 0 -1.240724 -0.733913 -0.273680 7 1 0 -1.805643 -1.200201 -1.084121 8 6 0 -0.529060 -1.478135 0.582974 9 1 0 -0.446635 -2.551931 0.506564 10 1 0 -0.016156 -1.070393 1.445267 11 6 0 1.677737 0.668216 -0.326379 12 1 0 2.047557 1.265032 0.496064 13 1 0 1.348763 1.258119 -1.171892 14 6 0 1.680368 -0.662664 -0.325481 15 1 0 1.353851 -1.254998 -1.170249 16 1 0 2.052436 -1.256901 0.497811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079662 1.805942 0.000000 4 C 1.339474 2.137192 2.131792 0.000000 5 H 2.118045 3.101118 2.490846 1.092416 0.000000 6 C 2.473648 2.775025 3.466039 1.463823 2.167686 7 H 3.400164 3.839615 4.292193 2.167682 2.394743 8 C 2.954419 2.737962 4.029905 2.473649 3.400185 9 H 4.029889 3.765932 5.102323 3.466044 4.292232 10 H 2.737992 2.140404 3.765990 2.775019 3.839614 11 C 2.524303 2.486049 2.964347 2.922156 3.607645 12 H 2.591609 2.282814 2.813627 3.421707 4.169090 13 H 2.583216 2.959201 2.782839 2.793748 3.160723 14 C 3.210021 3.004483 3.946925 3.238785 4.025793 15 H 3.754825 3.759321 4.535202 3.389592 4.002280 16 H 3.763908 3.256469 4.558969 3.924788 4.840360 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118046 0.000000 9 H 2.131795 2.490855 1.079663 0.000000 10 H 2.137186 3.101115 1.082992 1.805943 0.000000 11 C 3.238233 4.024809 3.209937 3.946657 3.005123 12 H 3.924421 4.839577 3.764501 4.559640 3.257930 13 H 3.388276 4.000164 3.754045 4.533999 3.759587 14 C 2.922420 3.607873 2.524253 2.964080 2.485958 15 H 2.794134 3.161142 2.582428 2.781274 2.958365 16 H 3.422516 4.170191 2.592357 2.814700 2.282878 11 12 13 14 15 11 C 0.000000 12 H 1.081374 0.000000 13 H 1.082174 1.808436 0.000000 14 C 1.330883 2.127388 2.125036 0.000000 15 H 2.125035 3.099739 2.513123 1.082177 0.000000 16 H 2.127385 2.521939 3.099740 1.081371 1.808439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261084 3.2928421 2.1772723 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9435915100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849790130723E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-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=7.11D-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=1.57D-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 -0.009470110 0.003159499 0.003847327 2 1 -0.000363793 0.000371147 0.000081829 3 1 -0.001460757 0.000296052 0.000588207 4 6 -0.001358152 0.000321669 0.000266664 5 1 -0.000078421 -0.000103752 -0.000090793 6 6 -0.001359917 -0.000326507 0.000268953 7 1 -0.000079393 0.000103394 -0.000090204 8 6 -0.009460952 -0.003193021 0.003845326 9 1 -0.001460010 -0.000301284 0.000587875 10 1 -0.000362288 -0.000372360 0.000081537 11 6 0.011326209 -0.000127644 -0.004196428 12 1 0.000752897 0.000023070 -0.000295220 13 1 0.000648649 0.000016514 -0.000202841 14 6 0.011324627 0.000167769 -0.004194787 15 1 0.000647671 -0.000014286 -0.000202159 16 1 0.000753739 -0.000020261 -0.000295287 ------------------------------------------------------------------- Cartesian Forces: Max 0.011326209 RMS 0.003331539 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87367 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549097 1.481160 0.589455 2 1 0 -0.026495 1.076946 1.447231 3 1 0 -0.482998 2.556439 0.518270 4 6 0 -1.245617 0.730370 -0.272947 5 1 0 -1.811702 1.192618 -1.085250 6 6 0 -1.243056 -0.734383 -0.273229 7 1 0 -1.807279 -1.198288 -1.085884 8 6 0 -0.544188 -1.483068 0.589101 9 1 0 -0.474329 -2.558085 0.517541 10 1 0 -0.023262 -1.077355 1.447188 11 6 0 1.695976 0.667958 -0.333079 12 1 0 2.062268 1.265459 0.490306 13 1 0 1.361323 1.258487 -1.175823 14 6 0 1.698604 -0.662341 -0.332178 15 1 0 1.366393 -1.255324 -1.174168 16 1 0 2.067163 -1.257272 0.492051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082719 0.000000 3 H 1.079658 1.805621 0.000000 4 C 1.338866 2.136676 2.131229 0.000000 5 H 2.117089 3.100614 2.489325 1.092686 0.000000 6 C 2.476779 2.778654 3.468958 1.464756 2.167042 7 H 3.401356 3.842467 4.292436 2.167038 2.390910 8 C 2.964233 2.749194 4.040592 2.476780 3.401374 9 H 4.040577 3.778668 5.114532 3.468962 4.292469 10 H 2.749220 2.154304 3.778718 2.778649 3.842466 11 C 2.559827 2.510713 3.006507 2.942869 3.625581 12 H 2.622133 2.305250 2.854084 3.436710 4.182742 13 H 2.610650 2.973114 2.820665 2.808955 3.175001 14 C 3.239779 3.027769 3.980352 3.257544 4.041070 15 H 3.777276 3.775097 4.562251 3.402614 4.012558 16 H 3.788577 3.277857 4.587854 3.938332 4.851334 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117090 0.000000 9 H 2.131232 2.489333 1.079659 0.000000 10 H 2.136672 3.100612 1.082720 1.805621 0.000000 11 C 3.257000 4.040097 3.239701 3.980092 3.028407 12 H 3.937959 4.850548 3.789166 4.588524 3.279304 13 H 3.401323 4.010470 3.776513 4.561066 3.775370 14 C 2.943133 3.625814 2.559779 3.006244 2.510619 15 H 2.809323 3.175412 2.609848 2.819100 2.972259 16 H 3.437531 4.183857 2.622891 2.855161 2.305327 11 12 13 14 15 11 C 0.000000 12 H 1.081267 0.000000 13 H 1.082098 1.807583 0.000000 14 C 1.330302 2.127239 2.124871 0.000000 15 H 2.124870 3.099848 2.513817 1.082100 0.000000 16 H 2.127235 2.522736 3.099848 1.081264 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050294 3.2383024 2.1509353 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6066527838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832064396343E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.22D-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 -0.008357436 0.002613789 0.003342457 2 1 -0.000366125 0.000330172 0.000102027 3 1 -0.001292583 0.000233618 0.000505053 4 6 -0.001365963 0.000233018 0.000286338 5 1 -0.000077263 -0.000088807 -0.000074809 6 6 -0.001367496 -0.000237785 0.000288215 7 1 -0.000078074 0.000088481 -0.000074327 8 6 -0.008350023 -0.002643397 0.003340820 9 1 -0.001292054 -0.000238242 0.000504786 10 1 -0.000364816 -0.000331425 0.000101768 11 6 0.010125790 -0.000082596 -0.003696321 12 1 0.000720981 0.000017195 -0.000274034 13 1 0.000609736 0.000012023 -0.000191839 14 6 0.010124698 0.000118411 -0.003694829 15 1 0.000608969 -0.000009950 -0.000191254 16 1 0.000721659 -0.000014506 -0.000274051 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125790 RMS 0.002953194 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 = 0.002372590 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13498 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564124 1.485675 0.595457 2 1 0 -0.034554 1.083817 1.449737 3 1 0 -0.510407 2.561949 0.528831 4 6 0 -1.248265 0.730738 -0.272417 5 1 0 -1.813471 1.190779 -1.086933 6 6 0 -1.245707 -0.734759 -0.272696 7 1 0 -1.809064 -1.196455 -1.087557 8 6 0 -0.559203 -1.487637 0.595100 9 1 0 -0.501725 -2.563693 0.528096 10 1 0 -0.031293 -1.084254 1.449688 11 6 0 1.714340 0.667755 -0.339717 12 1 0 2.078033 1.265805 0.484300 13 1 0 1.374538 1.258799 -1.179953 14 6 0 1.716966 -0.662073 -0.338815 15 1 0 1.379592 -1.255592 -1.178286 16 1 0 2.082942 -1.257559 0.486045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805375 0.000000 4 C 1.338352 2.136252 2.130673 0.000000 5 H 2.116192 3.100110 2.487725 1.092946 0.000000 6 C 2.479632 2.782245 3.471513 1.465500 2.166341 7 H 3.402387 3.845307 4.292414 2.166338 2.387238 8 C 2.973316 2.760079 4.050422 2.479633 3.402401 9 H 4.050410 3.791042 5.125650 3.471516 4.292442 10 H 2.760101 2.168074 3.791085 2.782241 3.845306 11 C 2.595177 2.536510 3.048253 2.964038 3.643808 12 H 2.653619 2.329852 2.895168 3.452996 4.197405 13 H 2.638553 2.988548 2.858524 2.825166 3.190091 14 C 3.269413 3.052027 4.013517 3.276725 4.056690 15 H 3.799834 3.791984 4.589114 3.416393 4.023522 16 H 3.813695 3.300687 4.616919 3.952914 4.863194 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116193 0.000000 9 H 2.130675 2.487732 1.079671 0.000000 10 H 2.136248 3.100108 1.082464 1.805375 0.000000 11 C 3.276189 4.055726 3.269341 4.013265 3.052661 12 H 3.952537 4.862405 3.814280 4.617588 3.302122 13 H 3.415124 4.021459 3.799088 4.587944 3.792264 14 C 2.964303 3.644046 2.595130 3.047996 2.536413 15 H 2.825519 3.190495 2.637739 2.856960 2.987675 16 H 3.453826 4.198532 2.654385 2.896249 2.329943 11 12 13 14 15 11 C 0.000000 12 H 1.081176 0.000000 13 H 1.082032 1.806846 0.000000 14 C 1.329830 2.127111 2.124740 0.000000 15 H 2.124739 3.099911 2.514396 1.082034 0.000000 16 H 2.127107 2.523369 3.099910 1.081173 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854510 3.1840770 2.1248060 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2713188931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816359755812E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=6.54D-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 -0.007325798 0.002122851 0.002882869 2 1 -0.000361209 0.000284781 0.000115058 3 1 -0.001121816 0.000179251 0.000426427 4 6 -0.001372279 0.000168990 0.000298978 5 1 -0.000073651 -0.000074656 -0.000062701 6 6 -0.001373582 -0.000173718 0.000300481 7 1 -0.000074319 0.000074366 -0.000062312 8 6 -0.007319947 -0.002148827 0.002881532 9 1 -0.001121471 -0.000183259 0.000426223 10 1 -0.000360097 -0.000286040 0.000114827 11 6 0.009009582 -0.000051566 -0.003234124 12 1 0.000679348 0.000012486 -0.000250664 13 1 0.000563544 0.000008602 -0.000176848 14 6 0.009008858 0.000083393 -0.003232755 15 1 0.000562953 -0.000006701 -0.000176349 16 1 0.000679885 -0.000009953 -0.000250642 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009582 RMS 0.002603758 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 = 0.002440955 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39629 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579030 1.489797 0.601330 2 1 0 -0.043545 1.090453 1.452798 3 1 0 -0.537183 2.566873 0.538889 4 6 0 -1.251287 0.731029 -0.271799 5 1 0 -1.815371 1.189040 -1.088567 6 6 0 -1.248732 -0.735061 -0.272076 7 1 0 -1.810979 -1.194724 -1.089181 8 6 0 -0.574097 -1.491812 0.600970 9 1 0 -0.528490 -2.568713 0.538150 10 1 0 -0.040258 -1.090921 1.452745 11 6 0 1.732862 0.667594 -0.346294 12 1 0 2.094789 1.266079 0.478085 13 1 0 1.388313 1.259064 -1.184222 14 6 0 1.735487 -0.661847 -0.345388 15 1 0 1.393354 -1.255812 -1.182543 16 1 0 2.099711 -1.257771 0.479831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079695 1.805194 0.000000 4 C 1.337914 2.135899 2.130137 0.000000 5 H 2.115359 3.099616 2.486121 1.093194 0.000000 6 C 2.482203 2.785708 3.473720 1.466092 2.165619 7 H 3.403261 3.848054 4.292177 2.165616 2.383769 8 C 2.981613 2.770413 4.059327 2.482203 3.403272 9 H 4.059316 3.802795 5.135593 3.473723 4.292199 10 H 2.770431 2.181376 3.802831 2.785704 3.848053 11 C 2.630371 2.563428 3.089323 2.985753 3.662353 12 H 2.685990 2.356561 2.936501 3.470566 4.213037 13 H 2.666809 3.005415 2.896034 2.842327 3.205876 14 C 3.298915 3.077172 4.046185 3.296413 4.072676 15 H 3.822417 3.809811 4.615541 3.430906 4.035102 16 H 3.839211 3.324810 4.645922 3.968559 4.875922 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337913 2.115360 0.000000 9 H 2.130139 2.486127 1.079696 0.000000 10 H 2.135896 3.099615 1.082228 1.805193 0.000000 11 C 3.295885 4.071722 3.298849 4.045941 3.077804 12 H 3.968178 4.875130 3.839793 4.646593 3.326235 13 H 3.429658 4.033061 3.821686 4.614388 3.810097 14 C 2.986017 3.662596 2.630327 3.089073 2.563330 15 H 2.842666 3.206275 2.665986 2.894474 3.004526 16 H 3.471405 4.214174 2.686764 2.937586 2.356665 11 12 13 14 15 11 C 0.000000 12 H 1.081099 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329445 2.126995 2.124635 0.000000 15 H 2.124634 3.099940 2.514882 1.081978 0.000000 16 H 2.126991 2.523855 3.099938 1.081097 1.806220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674341 3.1301478 2.0988847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9381101318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802534765688E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=6.32D-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=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006377053 0.001685972 0.002468748 2 1 -0.000350552 0.000237751 0.000122326 3 1 -0.000955784 0.000133589 0.000354522 4 6 -0.001374731 0.000122692 0.000303532 5 1 -0.000068933 -0.000061350 -0.000053202 6 6 -0.001375823 -0.000127394 0.000304706 7 1 -0.000069476 0.000061096 -0.000052894 8 6 -0.006372586 -0.001708606 0.002467660 9 1 -0.000955584 -0.000136997 0.000354371 10 1 -0.000349638 -0.000238988 0.000122124 11 6 0.007979930 -0.000030298 -0.002810735 12 1 0.000631665 0.000008824 -0.000226526 13 1 0.000513724 0.000006027 -0.000159555 14 6 0.007979477 0.000058456 -0.002809471 15 1 0.000513277 -0.000004306 -0.000159131 16 1 0.000632084 -0.000006467 -0.000226476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979930 RMS 0.002283893 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 = 0.002496303 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65760 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593799 1.493491 0.607071 2 1 0 -0.053471 1.096685 1.456392 3 1 0 -0.563028 2.571182 0.548390 4 6 0 -1.254740 0.731259 -0.271095 5 1 0 -1.817400 1.187430 -1.090179 6 6 0 -1.252187 -0.735303 -0.271368 7 1 0 -1.813022 -1.193121 -1.090785 8 6 0 -0.588858 -1.495558 0.606709 9 1 0 -0.554328 -2.573114 0.547647 10 1 0 -0.050161 -1.097189 1.456334 11 6 0 1.751572 0.667469 -0.352803 12 1 0 2.112484 1.266289 0.471693 13 1 0 1.402573 1.259293 -1.188575 14 6 0 1.754196 -0.661656 -0.351895 15 1 0 1.407602 -1.255993 -1.186886 16 1 0 2.117417 -1.257916 0.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082015 0.000000 3 H 1.079726 1.805064 0.000000 4 C 1.337541 2.135602 2.129634 0.000000 5 H 2.114599 3.099146 2.484578 1.093425 0.000000 6 C 2.484482 2.788953 3.475599 1.466564 2.164906 7 H 3.403984 3.850629 4.291778 2.164904 2.380556 8 C 2.989053 2.779986 4.067240 2.484482 3.403993 9 H 4.067231 3.813673 5.144304 3.475600 4.291797 10 H 2.780002 2.193876 3.813704 2.788950 3.850629 11 C 2.665415 2.591447 3.129480 3.008099 3.681256 12 H 2.719175 2.385321 2.977749 3.489440 4.229616 13 H 2.695310 3.023633 2.932863 2.860402 3.222277 14 C 3.328266 3.103115 4.078146 3.316690 4.089068 15 H 3.844938 3.828413 4.641318 3.446144 4.047259 16 H 3.865073 3.350088 4.674654 3.985297 4.889520 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114600 0.000000 9 H 2.129635 2.484583 1.079726 0.000000 10 H 2.135599 3.099145 1.082014 1.805063 0.000000 11 C 3.316168 4.088122 3.328206 4.077911 3.103745 12 H 3.984912 4.888726 3.865653 4.675326 3.351504 13 H 3.444914 4.045238 3.844222 4.640180 3.828705 14 C 3.008363 3.681502 2.665373 3.129238 2.591347 15 H 2.860729 3.222671 2.694480 2.931310 3.022730 16 H 3.490286 4.230763 2.719955 2.978838 2.385436 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.081929 1.805690 0.000000 14 C 1.329127 2.126885 2.124551 0.000000 15 H 2.124550 3.099944 2.515292 1.081931 0.000000 16 H 2.126882 2.524210 3.099942 1.081034 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510474 3.0765067 2.0731763 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6075224047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= -0.000237 0.000000 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790436604153E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=1.21D-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 -0.005511764 0.001302478 0.002099125 2 1 -0.000334979 0.000191432 0.000124640 3 1 -0.000800149 0.000096496 0.000290793 4 6 -0.001370237 0.000089057 0.000299735 5 1 -0.000064179 -0.000049018 -0.000045280 6 6 -0.001371142 -0.000093725 0.000300628 7 1 -0.000064610 0.000048795 -0.000045041 8 6 -0.005508502 -0.001322060 0.002098245 9 1 -0.000800057 -0.000099344 0.000290683 10 1 -0.000334257 -0.000192625 0.000124469 11 6 0.007036500 -0.000015887 -0.002425973 12 1 0.000580684 0.000006054 -0.000202601 13 1 0.000462884 0.000004100 -0.000141223 14 6 0.007036247 0.000040692 -0.002424805 15 1 0.000462553 -0.000002559 -0.000140863 16 1 0.000581007 -0.000003886 -0.000202532 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036500 RMS 0.001993522 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 = 0.002520625 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 = 3.91890 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608409 1.496720 0.612673 2 1 0 -0.064312 1.102350 1.460480 3 1 0 -0.587687 2.574861 0.557307 4 6 0 -1.258680 0.731439 -0.270307 5 1 0 -1.819582 1.185978 -1.091780 6 6 0 -1.256130 -0.735496 -0.270578 7 1 0 -1.815217 -1.191676 -1.092379 8 6 0 -0.603459 -1.498839 0.612308 9 1 0 -0.578982 -2.576881 0.556560 10 1 0 -0.060980 -1.102892 1.460416 11 6 0 1.770490 0.667370 -0.359236 12 1 0 2.131074 1.266446 0.465153 13 1 0 1.417249 1.259492 -1.192961 14 6 0 1.773113 -0.661491 -0.358324 15 1 0 1.422268 -1.256143 -1.191261 16 1 0 2.136017 -1.258002 0.466903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804974 0.000000 4 C 1.337222 2.135348 2.129173 0.000000 5 H 2.113921 3.098709 2.483152 1.093634 0.000000 6 C 2.486457 2.791894 3.477164 1.466938 2.164236 7 H 3.404566 3.852962 4.291281 2.164234 2.377659 8 C 2.995564 2.788595 4.074102 2.486456 3.404573 9 H 4.074094 3.823441 5.151749 3.477165 4.291296 10 H 2.788607 2.205245 3.823466 2.791891 3.852962 11 C 2.700294 2.620509 3.168528 3.031152 3.700566 12 H 2.753099 2.416055 3.018626 3.509639 4.247140 13 H 2.723946 3.043101 2.968737 2.879362 3.239245 14 C 3.357433 3.129746 4.109225 3.337629 4.105917 15 H 3.867310 3.847614 4.666262 3.462098 4.059981 16 H 3.891223 3.376375 4.702933 4.003164 4.904008 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113922 0.000000 9 H 2.129174 2.483157 1.079760 0.000000 10 H 2.135346 3.098708 1.081825 1.804973 0.000000 11 C 3.337113 4.104978 3.357380 4.108998 3.130375 12 H 4.002777 4.903211 3.891803 4.703607 3.377782 13 H 3.460884 4.057976 3.866607 4.665138 3.847912 14 C 3.031417 3.700817 2.700255 3.168293 2.620410 15 H 2.879678 3.239636 2.723111 2.967191 3.042187 16 H 3.510492 4.248295 2.753884 3.019718 2.416180 11 12 13 14 15 11 C 0.000000 12 H 1.080986 0.000000 13 H 1.081889 1.805253 0.000000 14 C 1.328864 2.126779 2.124484 0.000000 15 H 2.124483 3.099931 2.515641 1.081891 0.000000 16 H 2.126776 2.524454 3.099928 1.080983 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363626 3.0231645 2.0476927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2800818604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779906821504E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=2.97D-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 -0.004729696 0.000971969 0.001772225 2 1 -0.000315056 0.000147828 0.000122521 3 1 -0.000659033 0.000067280 0.000236013 4 6 -0.001355705 0.000064458 0.000288131 5 1 -0.000060157 -0.000037840 -0.000038170 6 6 -0.001356447 -0.000069065 0.000288795 7 1 -0.000060496 0.000037641 -0.000037987 8 6 -0.004727459 -0.000988791 0.001771520 9 1 -0.000659019 -0.000069620 0.000235937 10 1 -0.000314508 -0.000148959 0.000122376 11 6 0.006177445 -0.000006302 -0.002079052 12 1 0.000528534 0.000004007 -0.000179578 13 1 0.000412862 0.000002657 -0.000122782 14 6 0.006177335 0.000028060 -0.002077974 15 1 0.000412624 -0.000001290 -0.000122479 16 1 0.000528777 -0.000002033 -0.000179496 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177445 RMS 0.001732075 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 = 0.002508043 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18020 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622827 1.499452 0.618127 2 1 0 -0.076008 1.107298 1.464999 3 1 0 -0.610968 2.577904 0.565644 4 6 0 -1.263158 0.731579 -0.269442 5 1 0 -1.821967 1.184713 -1.093359 6 6 0 -1.260610 -0.735651 -0.269712 7 1 0 -1.817614 -1.190419 -1.093952 8 6 0 -0.617872 -1.501622 0.617760 9 1 0 -0.602260 -2.580007 0.564893 10 1 0 -0.072658 -1.107882 1.464931 11 6 0 1.789627 0.667295 -0.365577 12 1 0 2.150517 1.266556 0.458491 13 1 0 1.432277 1.259666 -1.197328 14 6 0 1.792250 -0.661348 -0.364662 15 1 0 1.437288 -1.256269 -1.195616 16 1 0 2.155469 -1.258040 0.460244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336949 2.135130 2.128764 0.000000 5 H 2.113335 3.098317 2.481893 1.093818 0.000000 6 C 2.488114 2.794453 3.478434 1.467232 2.163635 7 H 3.405016 3.854987 4.290746 2.163634 2.375136 8 C 3.001078 2.796050 4.079864 2.488114 3.405022 9 H 4.079858 3.831886 5.157918 3.478434 4.290759 10 H 2.796060 2.215182 3.831907 2.794451 3.854987 11 C 2.734976 2.650511 3.206315 3.054975 3.720350 12 H 2.787680 2.448639 3.058907 3.531184 4.265627 13 H 2.752603 3.063678 3.003442 2.899175 3.256767 14 C 3.386373 3.156922 4.139284 3.359290 4.123288 15 H 3.889439 3.867219 4.690231 3.478756 4.073278 16 H 3.917604 3.403505 4.730618 4.022193 4.919424 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.128765 2.481896 1.079793 0.000000 10 H 2.135128 3.098317 1.081660 1.804910 0.000000 11 C 3.358779 4.122355 3.386326 4.139066 3.157549 12 H 4.021803 4.918624 3.918182 4.731295 3.404906 13 H 3.477557 4.071289 3.888749 4.689121 3.867523 14 C 3.055240 3.720604 2.734941 3.206089 2.650412 15 H 2.899482 3.257154 2.751766 3.001905 3.062755 16 H 3.532042 4.266788 2.788469 3.060002 2.448773 11 12 13 14 15 11 C 0.000000 12 H 1.080947 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328645 2.126676 2.124431 0.000000 15 H 2.124430 3.099906 2.515941 1.081857 0.000000 16 H 2.126673 2.524602 3.099903 1.080945 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234452 2.9701567 2.0224516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9563568444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770786179351E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 -0.004029920 0.000694083 0.001485622 2 1 -0.000291364 0.000108604 0.000116458 3 1 -0.000535039 0.000044907 0.000190256 4 6 -0.001328633 0.000046304 0.000270073 5 1 -0.000057338 -0.000028015 -0.000031380 6 6 -0.001329245 -0.000050811 0.000270555 7 1 -0.000057595 0.000027833 -0.000031245 8 6 -0.004028527 -0.000708435 0.001485058 9 1 -0.000535075 -0.000046804 0.000190202 10 1 -0.000290976 -0.000109655 0.000116344 11 6 0.005400060 -0.000000086 -0.001768784 12 1 0.000476888 0.000002524 -0.000157955 13 1 0.000364907 0.000001565 -0.000104898 14 6 0.005400050 0.000019089 -0.001767796 15 1 0.000364741 -0.000000362 -0.000104643 16 1 0.000477068 -0.000000741 -0.000157866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400060 RMS 0.001498586 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 = 0.002463448 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44149 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637019 1.501661 0.623420 2 1 0 -0.088451 1.111408 1.469860 3 1 0 -0.632749 2.580320 0.573434 4 6 0 -1.268214 0.731686 -0.268511 5 1 0 -1.824637 1.183659 -1.094884 6 6 0 -1.265668 -0.735775 -0.268779 7 1 0 -1.820293 -1.189373 -1.095471 8 6 0 -0.632060 -1.503882 0.623051 9 1 0 -0.624041 -2.582502 0.572681 10 1 0 -0.085086 -1.112037 1.469787 11 6 0 1.808985 0.667237 -0.371809 12 1 0 2.170773 1.266630 0.451733 13 1 0 1.447590 1.259821 -1.201622 14 6 0 1.811608 -0.661222 -0.370891 15 1 0 1.452595 -1.256374 -1.199900 16 1 0 2.175733 -1.258038 0.453490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804866 0.000000 4 C 1.336716 2.134939 2.128411 0.000000 5 H 2.112849 3.097979 2.480835 1.093974 0.000000 6 C 2.489446 2.796568 3.479425 1.467463 2.163128 7 H 3.405347 3.856656 4.290232 2.163128 2.373036 8 C 3.005548 2.802203 4.084504 2.489445 3.405351 9 H 4.084499 3.838848 5.162829 3.479426 4.290241 10 H 2.802211 2.223448 3.838865 2.796567 3.856656 11 C 2.769419 2.681286 3.242751 3.079607 3.740687 12 H 2.822838 2.482895 3.098439 3.554088 4.285114 13 H 2.781162 3.085168 3.036832 2.919797 3.274853 14 C 3.415039 3.184463 4.168240 3.381712 4.141259 15 H 3.911233 3.887008 4.713129 3.496093 4.087179 16 H 3.944159 3.431299 4.757620 4.042407 4.935818 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112849 0.000000 9 H 2.128412 2.480838 1.079825 0.000000 10 H 2.134938 3.097979 1.081520 1.804865 0.000000 11 C 3.381206 4.140332 3.414998 4.168031 3.185091 12 H 4.042016 4.935017 3.944738 4.758300 3.432694 13 H 3.494907 4.085202 3.910554 4.712032 3.887317 14 C 3.079872 3.740944 2.769388 3.242534 2.681189 15 H 2.920096 3.275238 2.780323 3.035304 3.084238 16 H 3.554950 4.286282 2.823631 3.099539 2.483038 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 H 1.081827 1.804611 0.000000 14 C 1.328462 2.126575 2.124389 0.000000 15 H 2.124389 3.099874 2.516201 1.081828 0.000000 16 H 2.126572 2.524674 3.099871 1.080916 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123395 2.9175450 1.9974730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6369268918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762918938176E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-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 -0.003410569 0.000467997 0.001236261 2 1 -0.000264690 0.000075016 0.000107099 3 1 -0.000429295 0.000028227 0.000152943 4 6 -0.001287688 0.000032814 0.000247649 5 1 -0.000055853 -0.000019705 -0.000024714 6 6 -0.001288181 -0.000037176 0.000247982 7 1 -0.000056042 0.000019533 -0.000024618 8 6 -0.003409851 -0.000480156 0.001235819 9 1 -0.000429362 -0.000029748 0.000152903 10 1 -0.000264436 -0.000075976 0.000107012 11 6 0.004701063 0.000003823 -0.001493687 12 1 0.000427070 0.000001454 -0.000138085 13 1 0.000319814 0.000000717 -0.000088001 14 6 0.004701116 0.000012706 -0.001492785 15 1 0.000319701 0.000000332 -0.000087786 16 1 0.000427203 0.000000142 -0.000137992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701116 RMS 0.001291719 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 = 0.002400362 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 = 4.70278 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650950 1.503343 0.628532 2 1 0 -0.101483 1.114608 1.474940 3 1 0 -0.652992 2.582135 0.580729 4 6 0 -1.273874 0.731766 -0.267522 5 1 0 -1.827694 1.182831 -1.096303 6 6 0 -1.271330 -0.735875 -0.267789 7 1 0 -1.823358 -1.188554 -1.096885 8 6 0 -0.645989 -1.505614 0.628162 9 1 0 -0.644285 -2.584389 0.579974 10 1 0 -0.098108 -1.115284 1.474864 11 6 0 1.828557 0.667195 -0.377909 12 1 0 2.191809 1.266674 0.444900 13 1 0 1.463115 1.259960 -1.205788 14 6 0 1.831179 -0.661111 -0.376987 15 1 0 1.468114 -1.256462 -1.204055 16 1 0 2.196776 -1.258004 0.446661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336517 2.134770 2.128119 0.000000 5 H 2.112466 3.097701 2.480003 1.094099 0.000000 6 C 2.490454 2.798202 3.480160 1.467643 2.162731 7 H 3.405571 3.857939 4.289783 2.162731 2.371388 8 C 3.008961 2.806970 4.088030 2.490453 3.405574 9 H 4.088026 3.844239 5.166531 3.480160 4.289791 10 H 2.806977 2.229894 3.844253 2.798201 3.857939 11 C 2.803573 2.712616 3.277814 3.105065 3.761667 12 H 2.858498 2.518590 3.137161 3.578356 4.305663 13 H 2.809491 3.107314 3.068827 2.941163 3.293533 14 C 3.443385 3.212164 4.196066 3.404915 4.159915 15 H 3.932599 3.906741 4.734910 3.514064 4.101720 16 H 3.970851 3.459572 4.783912 4.063822 4.953258 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.128119 2.480005 1.079852 0.000000 10 H 2.134769 3.097700 1.081404 1.804829 0.000000 11 C 3.404414 4.158992 3.443349 4.195865 3.212793 12 H 4.063430 4.952455 3.971431 4.784596 3.460964 13 H 3.512889 4.099754 3.931932 4.733825 3.907057 14 C 3.105331 3.761927 2.803547 3.277606 2.712522 15 H 2.941456 3.293916 2.808652 3.067308 3.106379 16 H 3.579220 4.306836 2.859294 3.138263 2.518742 11 12 13 14 15 11 C 0.000000 12 H 1.080899 0.000000 13 H 1.081804 1.804386 0.000000 14 C 1.328309 2.126477 2.124357 0.000000 15 H 2.124357 3.099839 2.516427 1.081805 0.000000 16 H 2.126474 2.524684 3.099837 1.080897 1.804388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030522 2.8654148 1.9727735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3223156669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756156598561E-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=1.55D-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=9.13D-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 -0.002868588 0.000291825 0.001020615 2 1 -0.000236039 0.000047827 0.000095301 3 1 -0.000341570 0.000016149 0.000122961 4 6 -0.001232971 0.000022744 0.000223350 5 1 -0.000055545 -0.000013002 -0.000018208 6 6 -0.001233358 -0.000026915 0.000223563 7 1 -0.000055677 0.000012833 -0.000018143 8 6 -0.002868383 -0.000302064 0.001020275 9 1 -0.000341652 -0.000017361 0.000122929 10 1 -0.000235896 -0.000048686 0.000095240 11 6 0.004076669 0.000006202 -0.001251958 12 1 0.000380096 0.000000672 -0.000120207 13 1 0.000278016 0.000000030 -0.000072322 14 6 0.004076763 0.000008117 -0.001251140 15 1 0.000277943 0.000000879 -0.000072140 16 1 0.000380192 0.000000750 -0.000120116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076763 RMS 0.001109790 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 = 0.002334487 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 = 4.96408 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664587 1.504516 0.633441 2 1 0 -0.114908 1.116885 1.480099 3 1 0 -0.671737 2.583393 0.587582 4 6 0 -1.280151 0.731825 -0.266481 5 1 0 -1.831262 1.182228 -1.097548 6 6 0 -1.277609 -0.735955 -0.266747 7 1 0 -1.826932 -1.187962 -1.098127 8 6 0 -0.659626 -1.506835 0.633069 9 1 0 -0.663034 -2.585714 0.586826 10 1 0 -0.111527 -1.117610 1.480020 11 6 0 1.848328 0.667165 -0.383853 12 1 0 2.213605 1.266697 0.438006 13 1 0 1.478764 1.260084 -1.209764 14 6 0 1.850951 -0.661011 -0.382927 15 1 0 1.483758 -1.256536 -1.208022 16 1 0 2.218578 -1.257945 0.439773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804797 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112185 3.097484 2.479400 1.094194 0.000000 6 C 2.491153 2.799350 3.480665 1.467783 2.162450 7 H 3.405703 3.858834 4.289430 2.162450 2.370194 8 C 3.011355 2.810353 4.090499 2.491152 3.405705 9 H 4.090496 3.848067 5.169115 3.480666 4.289436 10 H 2.810358 2.234497 3.848078 2.799349 3.858834 11 C 2.837391 2.744241 3.311548 3.131347 3.783389 12 H 2.894606 2.555460 3.175101 3.603986 4.327356 13 H 2.837447 3.129802 3.099396 2.963182 3.312842 14 C 3.471375 3.239812 4.222796 3.428899 4.179343 15 H 3.953452 3.926175 4.755567 3.532601 4.116933 16 H 3.997667 3.488159 4.809538 4.086451 4.971821 6 7 8 9 10 6 C 0.000000 7 H 1.094193 0.000000 8 C 1.336349 2.112185 0.000000 9 H 2.127886 2.479402 1.079875 0.000000 10 H 2.134620 3.097484 1.081311 1.804796 0.000000 11 C 3.428402 4.178423 3.471345 4.222604 3.240443 12 H 4.086057 4.971015 3.998247 4.810226 3.489549 13 H 3.531437 4.114975 3.952795 4.754492 3.926498 14 C 3.131613 3.783651 2.837369 3.311348 2.744152 15 H 2.963470 3.313224 2.836611 3.097888 3.128866 16 H 3.604853 4.328532 2.895404 3.176206 2.555621 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328179 2.126383 2.124333 0.000000 15 H 2.124333 3.099804 2.516626 1.081786 0.000000 16 H 2.126380 2.524648 3.099801 1.080886 1.804214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955375 2.8138674 1.9483600 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0129067911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750360886087E-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=1.32D-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=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-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 -0.002399544 0.000162125 0.000834905 2 1 -0.000206566 0.000027233 0.000082075 3 1 -0.000270515 0.000007750 0.000098904 4 6 -0.001166049 0.000015221 0.000199613 5 1 -0.000056050 -0.000007894 -0.000012047 6 6 -0.001166347 -0.000019160 0.000199736 7 1 -0.000056135 0.000007724 -0.000012008 8 6 -0.002399695 -0.000170698 0.000834644 9 1 -0.000270602 -0.000008711 0.000098878 10 1 -0.000206508 -0.000027987 0.000082036 11 6 0.003522571 0.000007628 -0.001041455 12 1 0.000336680 0.000000062 -0.000104473 13 1 0.000239684 -0.000000569 -0.000057928 14 6 0.003522690 0.000004730 -0.001040719 15 1 0.000239639 0.000001350 -0.000057775 16 1 0.000336748 0.000001196 -0.000104386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522690 RMS 0.000950819 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 = 0.002279393 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 = 5.22537 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677904 1.505227 0.638115 2 1 0 -0.128501 1.118300 1.485182 3 1 0 -0.689092 2.584162 0.594029 4 6 0 -1.287043 0.731867 -0.265384 5 1 0 -1.835471 1.181837 -1.098545 6 6 0 -1.284503 -0.736020 -0.265650 7 1 0 -1.831146 -1.187583 -1.099122 8 6 0 -0.672944 -1.507594 0.637742 9 1 0 -0.680393 -2.586546 0.593270 10 1 0 -0.125118 -1.119074 1.485100 11 6 0 1.868281 0.667145 -0.389615 12 1 0 2.236164 1.266704 0.431055 13 1 0 1.494429 1.260196 -1.213481 14 6 0 1.870904 -0.660921 -0.388684 15 1 0 1.499421 -1.256598 -1.211728 16 1 0 2.241142 -1.257869 0.432828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804763 0.000000 4 C 1.336206 2.134486 2.127706 0.000000 5 H 2.111998 3.097326 2.479014 1.094259 0.000000 6 C 2.491575 2.800045 3.480973 1.467890 2.162280 7 H 3.405758 3.859368 4.289185 2.162280 2.369423 8 C 3.012825 2.812452 4.092022 2.491574 3.405760 9 H 4.092019 3.850451 5.170715 3.480973 4.289190 10 H 2.812457 2.237377 3.850459 2.800045 3.859368 11 C 2.870830 2.775886 3.344049 3.158432 3.805952 12 H 2.931135 2.593231 3.212379 3.630986 4.350298 13 H 2.864870 3.152272 3.128537 2.985734 3.332805 14 C 3.498991 3.267204 4.248514 3.453649 4.199628 15 H 3.973706 3.945072 4.775121 3.551611 4.132829 16 H 4.024632 3.516935 4.834610 4.110309 4.991597 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.127707 2.479016 1.079894 0.000000 10 H 2.134486 3.097326 1.081239 1.804761 0.000000 11 C 3.453156 4.198711 3.498968 4.248330 3.267840 12 H 4.109914 4.990789 4.025215 4.835302 3.518324 13 H 3.550454 4.130877 3.973058 4.774057 3.945403 14 C 3.158698 3.806215 2.870813 3.343858 2.775803 15 H 2.986017 3.333185 2.864037 3.127039 3.151337 16 H 3.631855 4.351476 2.931936 3.213486 2.593401 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328069 2.126294 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126291 2.524578 3.099768 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896898 2.7630107 1.9242245 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7088748983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745405727262E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.55D-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 -0.001997655 0.000073634 0.000675420 2 1 -0.000177430 0.000012866 0.000068438 3 1 -0.000214029 0.000002273 0.000079357 4 6 -0.001089675 0.000009616 0.000178325 5 1 -0.000056920 -0.000004265 -0.000006460 6 6 -0.001089888 -0.000013293 0.000178372 7 1 -0.000056967 0.000004092 -0.000006442 8 6 -0.001998033 -0.000080776 0.000675225 9 1 -0.000214114 -0.000003036 0.000079332 10 1 -0.000177433 -0.000013517 0.000068418 11 6 0.003033925 0.000008520 -0.000859712 12 1 0.000297258 -0.000000474 -0.000090961 13 1 0.000204812 -0.000001146 -0.000044755 14 6 0.003034058 0.000002110 -0.000859053 15 1 0.000204786 0.000001811 -0.000044625 16 1 0.000297305 0.000001584 -0.000090879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034058 RMS 0.000812635 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 = 0.002247617 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 = 5.48666 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690880 1.505553 0.642517 2 1 0 -0.142034 1.118980 1.490036 3 1 0 -0.705203 2.584531 0.600072 4 6 0 -1.294540 0.731896 -0.264221 5 1 0 -1.840454 1.181624 -1.099216 6 6 0 -1.292001 -0.736074 -0.264486 7 1 0 -1.836131 -1.187385 -1.099792 8 6 0 -0.685923 -1.507966 0.642143 9 1 0 -0.696510 -2.586972 0.599311 10 1 0 -0.138653 -1.119804 1.489953 11 6 0 1.888397 0.667133 -0.395168 12 1 0 2.259520 1.266701 0.424037 13 1 0 1.509980 1.260296 -1.216855 14 6 0 1.891021 -0.660839 -0.394233 15 1 0 1.514970 -1.256648 -1.215091 16 1 0 2.264503 -1.257779 0.425817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336086 2.134367 2.127575 0.000000 5 H 2.111891 3.097221 2.478815 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 H 3.405753 3.859597 4.289042 2.162207 2.369013 8 C 3.013523 2.813465 4.092759 2.491765 3.405755 9 H 4.092757 3.851612 5.171510 3.481122 4.289046 10 H 2.813468 2.238787 3.851619 2.800356 3.859598 11 C 2.903861 2.807278 3.375452 3.186288 3.829453 12 H 2.968104 2.631660 3.249191 3.659379 4.374622 13 H 2.891574 3.174331 3.156241 3.008663 3.353421 14 C 3.526232 3.294167 4.273341 3.479139 4.220849 15 H 3.993274 3.963204 4.793604 3.570968 4.149394 16 H 4.051820 3.545838 4.859306 4.135425 5.012691 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.127576 2.478816 1.079907 0.000000 10 H 2.134366 3.097221 1.081183 1.804724 0.000000 11 C 3.478649 4.219933 3.526215 4.273164 3.294808 12 H 4.135030 5.011880 4.052405 4.860003 3.547227 13 H 3.569818 4.147445 3.992636 4.792549 3.963544 14 C 3.186554 3.829716 2.903850 3.375268 2.807202 15 H 3.008943 3.353799 2.890746 3.154752 3.173399 16 H 3.660248 4.375801 2.968906 3.250300 2.631840 11 12 13 14 15 11 C 0.000000 12 H 1.080885 0.000000 13 H 1.081762 1.803989 0.000000 14 C 1.327974 2.126210 2.124301 0.000000 15 H 2.124301 3.099740 2.516949 1.081763 0.000000 16 H 2.126207 2.524486 3.099738 1.080883 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853477 2.7129503 1.9003437 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4101671528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741178083904E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.65D-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 -0.001656131 0.000019384 0.000538853 2 1 -0.000149624 0.000003880 0.000055249 3 1 -0.000169671 -0.000000912 0.000063144 4 6 -0.001007275 0.000005427 0.000160430 5 1 -0.000057740 -0.000001901 -0.000001625 6 6 -0.001007411 -0.000008823 0.000160415 7 1 -0.000057756 0.000001725 -0.000001623 8 6 -0.001656628 -0.000025307 0.000538710 9 1 -0.000169748 0.000000306 0.000063121 10 1 -0.000149668 -0.000004430 0.000055244 11 6 0.002605485 0.000009203 -0.000704009 12 1 0.000261979 -0.000001035 -0.000079709 13 1 0.000173282 -0.000001774 -0.000032626 14 6 0.002605627 -0.000000088 -0.000703423 15 1 0.000173269 0.000002337 -0.000032516 16 1 0.000262010 0.000002009 -0.000079634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605627 RMS 0.000693024 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 = 0.002261156 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 = 5.74796 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703500 1.505590 0.646602 2 1 0 -0.155282 1.119103 1.494514 3 1 0 -0.720235 2.584601 0.605677 4 6 0 -1.302627 0.731914 -0.262971 5 1 0 -1.846333 1.181547 -1.099485 6 6 0 -1.300090 -0.736119 -0.263237 7 1 0 -1.842010 -1.187327 -1.100062 8 6 0 -0.698548 -1.508048 0.646226 9 1 0 -0.711548 -2.587096 0.604914 10 1 0 -0.151906 -1.119977 1.494432 11 6 0 1.908658 0.667128 -0.400486 12 1 0 2.283748 1.266694 0.416921 13 1 0 1.525253 1.260384 -1.219783 14 6 0 1.911283 -0.660763 -0.399546 15 1 0 1.530242 -1.256688 -1.218009 16 1 0 2.288736 -1.257681 0.418708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804685 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478757 1.094322 0.000000 6 C 2.491784 2.800380 3.481153 1.468036 2.162207 7 H 3.405707 3.859598 4.288982 2.162207 2.368878 8 C 3.013642 2.813655 4.092908 2.491783 3.405708 9 H 4.092906 3.851848 5.171705 3.481153 4.288985 10 H 2.813658 2.239082 3.851854 2.800379 3.859599 11 C 2.936457 2.838160 3.405899 3.214881 3.853983 12 H 3.005574 2.670554 3.285791 3.689218 4.400489 13 H 2.917337 3.195554 3.182463 3.031777 3.374652 14 C 3.553111 3.320554 4.297412 3.505342 4.243076 15 H 4.012051 3.980346 4.811027 3.590513 4.166569 16 H 4.079347 3.574868 4.883850 4.161858 5.035230 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111846 0.000000 9 H 2.127483 2.478758 1.079917 0.000000 10 H 2.134262 3.097158 1.081143 1.804683 0.000000 11 C 3.504854 4.242160 3.553100 4.297242 3.321202 12 H 4.161462 5.034415 4.079934 4.884551 3.576260 13 H 3.589368 4.164622 4.011421 4.809979 3.980696 14 C 3.215148 3.854244 2.936452 3.405722 2.838095 15 H 3.032055 3.375026 2.916515 3.180983 3.194628 16 H 3.690087 4.401667 3.006378 3.286901 2.670745 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803927 0.000000 14 C 1.327894 2.126132 2.124291 0.000000 15 H 2.124291 3.099714 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823147 2.6637838 1.8766839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1165633450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737577732980E-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=9.70D-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 -0.001367655 -0.000008733 0.000422430 2 1 -0.000123892 -0.000000906 0.000043103 3 1 -0.000135012 -0.000002387 0.000049464 4 6 -0.000922418 0.000002291 0.000145912 5 1 -0.000058210 -0.000000533 0.000002375 6 6 -0.000922484 -0.000005400 0.000145847 7 1 -0.000058201 0.000000354 0.000002362 8 6 -0.001368192 0.000003843 0.000422328 9 1 -0.000135077 0.000001903 0.000049441 10 1 -0.000123962 0.000000448 0.000043111 11 6 0.002231735 0.000009943 -0.000571495 12 1 0.000230781 -0.000001731 -0.000070758 13 1 0.000144958 -0.000002545 -0.000021273 14 6 0.002231878 -0.000002150 -0.000570976 15 1 0.000144951 0.000003017 -0.000021181 16 1 0.000230800 0.000002585 -0.000070690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231878 RMS 0.000589853 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 = 0.002393445 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 = 6.00925 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715747 1.505439 0.650321 2 1 0 -0.168032 1.118867 1.498481 3 1 0 -0.734343 2.584480 0.610784 4 6 0 -1.311291 0.731924 -0.261611 5 1 0 -1.853227 1.181560 -1.099283 6 6 0 -1.308753 -0.736158 -0.261878 7 1 0 -1.848901 -1.187360 -1.099863 8 6 0 -0.710800 -1.507942 0.649944 9 1 0 -0.725662 -2.587026 0.610018 10 1 0 -0.164665 -1.119788 1.498401 11 6 0 1.929046 0.667129 -0.405538 12 1 0 2.308973 1.266685 0.409654 13 1 0 1.540037 1.260461 -1.222135 14 6 0 1.931672 -0.660692 -0.404594 15 1 0 1.545026 -1.256719 -1.220351 16 1 0 2.313965 -1.257579 0.411449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804643 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097126 2.478793 1.094332 0.000000 6 C 2.491691 2.800220 3.481109 1.468084 2.162254 7 H 3.405635 3.859456 4.288978 2.162254 2.368925 8 C 3.013385 2.813314 4.092677 2.491690 3.405636 9 H 4.092676 3.851488 5.171513 3.481109 4.288980 10 H 2.813317 2.238658 3.851493 2.800219 3.859457 11 C 2.968591 2.868291 3.435518 3.244178 3.879627 12 H 3.043658 2.709788 3.322470 3.720601 4.428097 13 H 2.941881 3.215479 3.207089 3.054837 3.396404 14 C 3.579636 3.346234 4.320853 3.532227 4.266374 15 H 4.029892 3.996252 4.827358 3.610045 4.184254 16 H 4.107369 3.604087 4.908495 4.189702 5.059367 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.127418 2.478794 1.079925 0.000000 10 H 2.134172 3.097127 1.081113 1.804641 0.000000 11 C 3.531741 4.265454 3.579631 4.320688 3.346891 12 H 4.189305 5.058547 4.107958 4.909200 3.605483 13 H 3.608904 4.182307 4.029269 4.826317 3.996613 14 C 3.244444 3.879885 2.968592 3.435349 2.868237 15 H 3.055112 3.396774 2.941066 3.205619 3.214562 16 H 3.721469 4.429272 3.044464 3.323581 2.709992 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803894 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126059 2.524269 3.099691 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803909 2.6156002 1.8532110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8278114128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000255 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734516291247E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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=9.71D-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 -0.001124956 -0.000019065 0.000323885 2 1 -0.000100689 -0.000002785 0.000032303 3 1 -0.000107878 -0.000002707 0.000037871 4 6 -0.000838346 -0.000000038 0.000134037 5 1 -0.000058169 0.000000133 0.000005563 6 6 -0.000838342 -0.000002787 0.000133926 7 1 -0.000058136 -0.000000313 0.000005535 8 6 -0.001125485 0.000015044 0.000323820 9 1 -0.000107931 0.000002319 0.000037847 10 1 -0.000100776 0.000002412 0.000032323 11 6 0.001907164 0.000011014 -0.000459325 12 1 0.000203400 -0.000002709 -0.000064207 13 1 0.000119716 -0.000003589 -0.000010321 14 6 0.001907309 -0.000004366 -0.000458866 15 1 0.000119712 0.000003982 -0.000010243 16 1 0.000203408 0.000003456 -0.000064147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907309 RMS 0.000501170 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 = 0.002828033 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27054 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727598 1.505196 0.653621 2 1 0 -0.180081 1.118455 1.501806 3 1 0 -0.747653 2.584261 0.615320 4 6 0 -1.320519 0.731927 -0.260118 5 1 0 -1.861249 1.181618 -1.098543 6 6 0 -1.317982 -0.736192 -0.260386 7 1 0 -1.856918 -1.187443 -1.099128 8 6 0 -0.722658 -1.507741 0.653244 9 1 0 -0.738978 -2.586855 0.614550 10 1 0 -0.176727 -1.119421 1.501730 11 6 0 1.949536 0.667134 -0.410290 12 1 0 2.335371 1.266678 0.402151 13 1 0 1.554068 1.260527 -1.223745 14 6 0 1.952164 -0.660627 -0.409341 15 1 0 1.559058 -1.256741 -1.221951 16 1 0 2.340367 -1.257474 0.403955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335822 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491543 2.799975 3.481027 1.468121 2.162323 7 H 3.405554 3.859250 4.289004 2.162323 2.369065 8 C 3.012942 2.812713 4.092255 2.491542 3.405554 9 H 4.092254 3.850833 5.171124 3.481027 4.289006 10 H 2.812715 2.237879 3.850837 2.799975 3.859250 11 C 3.000218 2.897425 3.464402 3.274143 3.906465 12 H 3.082517 2.749311 3.359540 3.753678 4.457683 13 H 2.964856 3.233587 3.229915 3.077540 3.418522 14 C 3.605801 3.371066 4.343758 3.559765 4.290801 15 H 4.046586 4.010612 4.842497 3.629309 4.202299 16 H 4.136072 3.633590 4.933505 4.219099 5.085297 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.127372 2.478878 1.079931 0.000000 10 H 2.134099 3.097116 1.081093 1.804599 0.000000 11 C 3.559280 4.289877 3.605802 4.343599 3.371735 12 H 4.218700 5.084470 4.136664 4.934213 3.634993 13 H 3.628170 4.200347 4.045971 4.841460 4.010987 14 C 3.274408 3.906717 3.000227 3.464239 2.897388 15 H 3.077813 3.418885 2.964048 3.228453 3.232683 16 H 3.754543 4.458852 3.083326 3.360650 2.749532 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327764 2.125999 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080916 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794118 2.5684840 1.8299036 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5438109330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000287 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731915884320E-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=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-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 -0.000921278 -0.000019157 0.000241245 2 1 -0.000080225 -0.000002957 0.000022898 3 1 -0.000086478 -0.000002376 0.000028152 4 6 -0.000757674 -0.000001706 0.000123820 5 1 -0.000057565 0.000000360 0.000008049 6 6 -0.000757604 -0.000000846 0.000123669 7 1 -0.000057512 -0.000000539 0.000008009 8 6 -0.000921770 0.000015869 0.000241209 9 1 -0.000086517 0.000002063 0.000028127 10 1 -0.000080321 0.000002658 0.000022931 11 6 0.001626492 0.000012751 -0.000364783 12 1 0.000179407 -0.000004181 -0.000060289 13 1 0.000097504 -0.000005102 0.000000757 14 6 0.001626636 -0.000007095 -0.000364377 15 1 0.000097498 0.000005428 0.000000822 16 1 0.000179405 0.000004830 -0.000060238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626636 RMS 0.000425234 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 = 0.003976659 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 = 6.53183 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739019 1.504932 0.656448 2 1 0 -0.191229 1.118009 1.504357 3 1 0 -0.760248 2.584018 0.619218 4 6 0 -1.330308 0.731925 -0.258475 5 1 0 -1.870509 1.181687 -1.097203 6 6 0 -1.327769 -0.736223 -0.258746 7 1 0 -1.866168 -1.187541 -1.097796 8 6 0 -0.734084 -1.507518 0.656072 9 1 0 -0.751577 -2.586657 0.618444 10 1 0 -0.187891 -1.119016 1.504288 11 6 0 1.970097 0.667144 -0.414702 12 1 0 2.363180 1.266676 0.394293 13 1 0 1.567006 1.260579 -1.224396 14 6 0 1.972726 -0.660565 -0.413748 15 1 0 1.571996 -1.256753 -1.222592 16 1 0 2.368179 -1.257370 0.396106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804560 0.000000 4 C 1.335758 2.134043 2.127337 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491382 2.799720 3.480934 1.468150 2.162396 7 H 3.405474 3.859039 4.289040 2.162396 2.369233 8 C 3.012453 2.812058 4.091785 2.491381 3.405474 9 H 4.091785 3.850114 5.170683 3.480934 4.289041 10 H 2.812059 2.237027 3.850117 2.799720 3.859040 11 C 3.031264 2.925303 3.492589 3.304736 3.934567 12 H 3.122360 2.789149 3.397320 3.788657 4.489533 13 H 2.985806 3.249279 3.250618 3.099502 3.440772 14 C 3.631564 3.394872 4.366175 3.587920 4.316417 15 H 4.061833 4.023022 4.856248 3.647977 4.220492 16 H 4.165666 3.663498 4.959143 4.250245 5.113262 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.127338 2.478975 1.079937 0.000000 10 H 2.134043 3.097120 1.081079 1.804559 0.000000 11 C 3.587434 4.315484 3.631571 4.366020 3.395556 12 H 4.249844 5.112426 4.166260 4.959852 3.664911 13 H 3.646837 4.218531 4.061223 4.855215 4.023413 14 C 3.304998 3.934810 3.031281 3.492432 2.925287 15 H 3.099772 3.441124 2.985007 3.249162 3.248391 16 H 3.789520 4.490692 3.123171 3.398429 2.789391 11 12 13 14 15 11 C 0.000000 12 H 1.080938 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124277 3.099675 2.517337 1.081782 0.000000 16 H 2.125943 2.524052 3.099673 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792801 2.5225244 1.8067649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2647964571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729707780087E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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 -0.000750682 -0.000014885 0.000172582 2 1 -0.000062537 -0.000002344 0.000014755 3 1 -0.000069421 -0.000001800 0.000020177 4 6 -0.000682243 -0.000002742 0.000114470 5 1 -0.000056417 0.000000346 0.000010021 6 6 -0.000682100 0.000000445 0.000114275 7 1 -0.000056345 -0.000000524 0.000009966 8 6 -0.000751137 0.000012208 0.000172580 9 1 -0.000069445 0.000001549 0.000020150 10 1 -0.000062641 0.000002110 0.000014801 11 6 0.001384814 0.000015646 -0.000285358 12 1 0.000158197 -0.000006472 -0.000059476 13 1 0.000078413 -0.000007394 0.000012718 14 6 0.001384963 -0.000010841 -0.000284998 15 1 0.000078398 0.000007666 0.000012771 16 1 0.000158183 0.000007031 -0.000059434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384963 RMS 0.000360516 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 = 0.006559367 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 = 6.79310 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749954 1.504689 0.658748 2 1 0 -0.201271 1.117611 1.505998 3 1 0 -0.772162 2.583794 0.622428 4 6 0 -1.340655 0.731918 -0.256675 5 1 0 -1.881115 1.181746 -1.095202 6 6 0 -1.338113 -0.736252 -0.256949 7 1 0 -1.876758 -1.187635 -1.095808 8 6 0 -0.745027 -1.507314 0.658371 9 1 0 -0.763495 -2.586476 0.621649 10 1 0 -0.197954 -1.118656 1.505939 11 6 0 1.990679 0.667158 -0.418724 12 1 0 2.392699 1.266681 0.385910 13 1 0 1.578419 1.260616 -1.223806 14 6 0 1.993308 -0.660507 -0.417765 15 1 0 1.583410 -1.256755 -1.221991 16 1 0 2.397701 -1.257268 0.387732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804523 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480849 1.468172 2.162460 7 H 3.405402 3.858861 4.289072 2.162460 2.369385 8 C 3.012008 2.811472 4.091356 2.491234 3.405402 9 H 4.091356 3.849471 5.170277 3.480848 4.289073 10 H 2.811473 2.236270 3.849473 2.799500 3.858862 11 C 3.061613 2.951628 3.520054 3.335902 3.963989 12 H 3.163441 2.829399 3.436142 3.825810 4.523979 13 H 3.004147 3.261837 3.268733 3.120234 3.462821 14 C 3.656835 3.417418 4.388088 3.616644 4.343267 15 H 4.075211 4.032943 4.868308 3.665627 4.238549 16 H 4.196379 3.693945 4.985667 4.283390 5.143554 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.127311 2.479066 1.079944 0.000000 10 H 2.134003 3.097132 1.081071 1.804521 0.000000 11 C 3.616156 4.342322 3.656849 4.387935 3.418124 12 H 4.282986 5.142705 4.196976 4.986376 3.695373 13 H 3.664485 4.236574 4.074608 4.867276 4.033354 14 C 3.336161 3.964218 3.061639 3.519901 2.951638 15 H 3.120502 3.463158 3.003359 3.267282 3.260971 16 H 3.826667 4.525123 3.164255 3.437247 2.829669 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125902 2.124276 0.000000 15 H 2.124276 3.099682 2.517377 1.081808 0.000000 16 H 2.125900 2.523955 3.099680 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799830 2.4778283 1.7838302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9914817855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727831116808E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=9.64D-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 -0.000608177 -0.000010068 0.000115882 2 1 -0.000047558 -0.000001523 0.000007620 3 1 -0.000055684 -0.000001251 0.000013787 4 6 -0.000613140 -0.000003096 0.000105640 5 1 -0.000054768 0.000000204 0.000011718 6 6 -0.000612926 0.000001038 0.000105400 7 1 -0.000054678 -0.000000380 0.000011644 8 6 -0.000608599 0.000007898 0.000115912 9 1 -0.000055696 0.000001047 0.000013757 10 1 -0.000047670 0.000001346 0.000007686 11 6 0.001177706 0.000020455 -0.000218785 12 1 0.000138926 -0.000010093 -0.000062605 13 1 0.000062765 -0.000010957 0.000026669 14 6 0.001177865 -0.000016379 -0.000218461 15 1 0.000062737 0.000011193 0.000026709 16 1 0.000138896 0.000010564 -0.000062573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177865 RMS 0.000305693 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 = 0.011448003 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05436 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760331 1.504487 0.660459 2 1 0 -0.209994 1.117296 1.506582 3 1 0 -0.783385 2.583607 0.624912 4 6 0 -1.351555 0.731909 -0.254720 5 1 0 -1.893167 1.181787 -1.092480 6 6 0 -1.349007 -0.736278 -0.255000 7 1 0 -1.888787 -1.187714 -1.093105 8 6 0 -0.755412 -1.507149 0.660084 9 1 0 -0.774718 -2.586329 0.624126 10 1 0 -0.206703 -1.118374 1.506537 11 6 0 2.011205 0.667174 -0.422294 12 1 0 2.424284 1.266696 0.376769 13 1 0 1.587770 1.260635 -1.221608 14 6 0 2.013836 -0.660452 -0.421330 15 1 0 1.592763 -1.256747 -1.219783 16 1 0 2.429289 -1.257169 0.378600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081070 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479143 1.094338 0.000000 6 C 2.491111 2.799332 3.480777 1.468189 2.162512 7 H 3.405341 3.858729 4.289098 2.162512 2.369506 8 C 3.011640 2.811005 4.091003 2.491110 3.405341 9 H 4.091002 3.848958 5.169943 3.480777 4.289098 10 H 2.811006 2.235673 3.848960 2.799332 3.858730 11 C 3.091094 2.976053 3.546701 3.367555 3.994758 12 H 3.206056 2.870229 3.476344 3.865454 4.561390 13 H 3.019143 3.270401 3.283636 3.139117 3.484223 14 C 3.681472 3.438408 4.409420 3.645858 4.371380 15 H 4.086169 4.039688 4.878248 3.681726 4.256097 16 H 4.228459 3.725082 5.013332 4.318831 5.176506 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.127289 2.479144 1.079951 0.000000 10 H 2.133980 3.097152 1.081069 1.804489 0.000000 11 C 3.645366 4.370416 3.681493 4.409268 3.439141 12 H 4.318421 5.175639 4.229060 5.014040 3.726531 13 H 3.680578 4.254101 4.085572 4.877214 4.040124 14 C 3.367808 3.994966 3.091130 3.546550 2.976098 15 H 3.139380 3.484538 3.018365 3.282188 3.269564 16 H 3.866303 4.562512 3.206875 3.477443 2.870533 11 12 13 14 15 11 C 0.000000 12 H 1.081001 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815897 2.4345374 1.7611723 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7251604766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231697537E-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 -0.000489677 -0.000006672 0.000069031 2 1 -0.000035180 -0.000000744 0.000001176 3 1 -0.000044543 -0.000000862 0.000008759 4 6 -0.000550852 -0.000002641 0.000097467 5 1 -0.000052650 -0.000000034 0.000013415 6 6 -0.000550554 0.000000802 0.000097171 7 1 -0.000052542 -0.000000142 0.000013313 8 6 -0.000490087 0.000004920 0.000069102 9 1 -0.000044541 0.000000697 0.000008725 10 1 -0.000035299 0.000000617 0.000001270 11 6 0.001001257 0.000028333 -0.000163063 12 1 0.000120396 -0.000015830 -0.000071046 13 1 0.000051271 -0.000016555 0.000044224 14 6 0.001001436 -0.000024876 -0.000162770 15 1 0.000051221 0.000016778 0.000044250 16 1 0.000120342 0.000016209 -0.000071027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001436 RMS 0.000259678 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 = 0.020472890 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 = 7.31559 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770054 1.504325 0.661519 2 1 0 -0.217174 1.117062 1.505955 3 1 0 -0.793862 2.583459 0.626639 4 6 0 -1.362985 0.731896 -0.252623 5 1 0 -1.906741 1.181809 -1.088982 6 6 0 -1.360430 -0.736304 -0.252910 7 1 0 -1.902327 -1.187780 -1.089633 8 6 0 -0.765144 -1.507022 0.661146 9 1 0 -0.785193 -2.586218 0.625844 10 1 0 -0.213920 -1.118168 1.505934 11 6 0 2.031564 0.667192 -0.425339 12 1 0 2.458324 1.266723 0.366563 13 1 0 1.594418 1.260634 -1.217338 14 6 0 2.034196 -0.660400 -0.424370 15 1 0 1.599414 -1.256727 -1.215503 16 1 0 2.463332 -1.257075 0.368404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081075 0.000000 3 H 1.079960 1.804463 0.000000 4 C 1.335616 2.133971 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480723 1.468202 2.162551 7 H 3.405291 3.858641 4.289117 2.162551 2.369593 8 C 3.011351 2.810656 4.090727 2.491012 3.405291 9 H 4.090727 3.848574 5.169685 3.480723 4.289117 10 H 2.810657 2.235232 3.848575 2.799215 3.858643 11 C 3.119474 2.998183 3.572362 3.399556 4.026847 12 H 3.250520 2.911855 3.518259 3.907920 4.602132 13 H 3.029888 3.273959 3.294541 3.155389 3.504398 14 C 3.705268 3.457484 4.430029 3.675436 4.400731 15 H 4.094020 4.042425 4.885518 3.695615 4.272656 16 H 4.262163 3.757081 5.042390 4.356878 5.212453 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.127273 2.479210 1.079960 0.000000 10 H 2.133972 3.097181 1.081074 1.804461 0.000000 11 C 3.674936 4.399739 3.705298 4.429874 3.458255 12 H 4.356460 5.211561 4.262767 5.043093 3.758558 13 H 3.694457 4.270629 4.093429 4.884480 4.042895 14 C 3.399801 4.027024 3.119522 3.572209 2.998275 15 H 3.155646 3.504681 3.029124 3.293092 3.273163 16 H 3.908758 4.603223 3.251343 3.519349 2.912207 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804193 0.000000 14 C 1.327596 2.125856 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125854 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842326 2.3928493 1.7389049 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4677774704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724860808293E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=9.55D-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 -0.000391894 -0.000005414 0.000029959 2 1 -0.000025281 -0.000000042 -0.000004919 3 1 -0.000035491 -0.000000671 0.000004838 4 6 -0.000495439 -0.000001223 0.000090388 5 1 -0.000050079 -0.000000390 0.000015406 6 6 -0.000495049 -0.000000408 0.000090021 7 1 -0.000049960 0.000000213 0.000015265 8 6 -0.000392303 0.000003994 0.000030079 9 1 -0.000035481 0.000000535 0.000004798 10 1 -0.000025402 -0.000000040 -0.000004783 11 6 0.000852070 0.000040969 -0.000116469 12 1 0.000100878 -0.000024827 -0.000086803 13 1 0.000045218 -0.000025308 0.000067604 14 6 0.000852291 -0.000038034 -0.000116195 15 1 0.000045133 0.000025547 0.000067612 16 1 0.000100788 0.000025099 -0.000086801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852291 RMS 0.000221702 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 = 0.036642395 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 = 7.57679 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779007 1.504198 0.661863 2 1 0 -0.222596 1.116893 1.503974 3 1 0 -0.803510 2.583344 0.627579 4 6 0 -1.374895 0.731881 -0.250401 5 1 0 -1.921865 1.181814 -1.084663 6 6 0 -1.372329 -0.736328 -0.250698 7 1 0 -1.917402 -1.187834 -1.085351 8 6 0 -0.774107 -1.506927 0.661494 9 1 0 -0.794835 -2.586138 0.626773 10 1 0 -0.219392 -1.118021 1.503984 11 6 0 2.051593 0.667213 -0.427780 12 1 0 2.495180 1.266763 0.354902 13 1 0 1.597658 1.260609 -1.210437 14 6 0 2.054228 -0.660352 -0.426806 15 1 0 1.602655 -1.256693 -1.208591 16 1 0 2.500192 -1.256985 0.356753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081087 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479269 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858593 4.289134 2.162581 2.369652 8 C 3.011129 2.810403 4.090517 2.490935 3.405251 9 H 4.090517 3.848295 5.169489 3.480682 4.289134 10 H 2.810404 2.234916 3.848296 2.799141 3.858594 11 C 3.146453 3.017586 3.596799 3.431686 4.060133 12 H 3.297105 2.954512 3.562176 3.953477 4.646488 13 H 3.035354 3.271392 3.300536 3.168169 3.522650 14 C 3.727961 3.474253 4.449714 3.705174 4.431214 15 H 4.097979 4.040231 4.889482 3.706529 4.287647 16 H 4.297716 3.790117 5.073059 4.397786 5.251667 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.127263 2.479270 1.079969 0.000000 10 H 2.133978 3.097220 1.081086 1.804440 0.000000 11 C 3.704663 4.430183 3.728000 4.449554 3.475075 12 H 4.397357 5.250739 4.298325 5.073752 3.791634 13 H 3.705358 4.285577 4.097395 4.888438 4.040746 14 C 3.431920 4.060266 3.146516 3.596642 3.017740 15 H 3.168417 3.522888 3.034606 3.299083 3.270650 16 H 3.954301 4.647535 3.297934 3.563251 2.954926 11 12 13 14 15 11 C 0.000000 12 H 1.081121 0.000000 13 H 1.082002 1.804403 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880790 2.3530325 1.7171862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2219619686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723674128525E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=9.50D-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 -0.000312177 -0.000006376 -0.000003176 2 1 -0.000017742 0.000000647 -0.000010977 3 1 -0.000028166 -0.000000668 0.000001777 4 6 -0.000446742 0.000001332 0.000084920 5 1 -0.000047052 -0.000000908 0.000017951 6 6 -0.000446248 -0.000002763 0.000084463 7 1 -0.000046927 0.000000723 0.000017749 8 6 -0.000312608 0.000005212 -0.000002990 9 1 -0.000028146 0.000000555 0.000001730 10 1 -0.000017860 -0.000000688 -0.000010780 11 6 0.000727243 0.000060515 -0.000077562 12 1 0.000077982 -0.000038549 -0.000112343 13 1 0.000046609 -0.000038649 0.000099457 14 6 0.000727527 -0.000058014 -0.000077294 15 1 0.000046468 0.000038946 0.000099440 16 1 0.000077839 0.000038686 -0.000112363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727527 RMS 0.000191515 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 = 0.064369349 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 = 7.83795 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787068 1.504098 0.661439 2 1 0 -0.226088 1.116773 1.500530 3 1 0 -0.812232 2.583256 0.627709 4 6 0 -1.387186 0.731863 -0.248082 5 1 0 -1.938473 1.181806 -1.079507 6 6 0 -1.384603 -0.736353 -0.248392 7 1 0 -1.933943 -1.187880 -1.080246 8 6 0 -0.782182 -1.506855 0.661076 9 1 0 -0.803545 -2.586080 0.626888 10 1 0 -0.222950 -1.117915 1.500585 11 6 0 2.071083 0.667234 -0.429541 12 1 0 2.535071 1.266817 0.341331 13 1 0 1.596825 1.260556 -1.200289 14 6 0 2.073718 -0.660306 -0.428562 15 1 0 1.601825 -1.256642 -1.198434 16 1 0 2.540084 -1.256902 0.343191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804426 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111990 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858575 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090358 2.490875 3.405222 9 H 4.090358 3.848094 5.169344 3.480655 4.289150 10 H 2.810222 2.234690 3.848095 2.799100 3.858576 11 C 3.171688 3.033851 3.619726 3.463629 4.094359 12 H 3.345950 2.998375 3.608249 4.002210 4.694529 13 H 3.034517 3.261611 3.300707 3.176560 3.538237 14 C 3.749246 3.488339 4.468233 3.734778 4.462598 15 H 4.097270 4.032216 4.889507 3.713692 4.300451 16 H 4.335245 3.824326 5.105466 4.441649 5.294227 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111989 0.000000 9 H 2.127260 2.479328 1.079978 0.000000 10 H 2.133998 3.097270 1.081106 1.804424 0.000000 11 C 3.734251 4.461513 3.749297 4.468062 3.489231 12 H 4.441205 5.293251 4.335858 5.106145 3.825898 13 H 3.712501 4.298322 4.096696 4.888452 4.032794 14 C 3.463846 4.094432 3.171769 3.619561 3.034089 15 H 3.176796 3.538411 3.033788 3.299244 3.260943 16 H 4.003013 4.695515 3.346787 3.609302 2.998872 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804698 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082129 0.000000 16 H 2.125883 2.523725 3.099946 1.081216 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932948 2.3154192 1.6962155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9909094550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630980897E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=9.45D-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 -0.000248331 -0.000009351 -0.000031772 2 1 -0.000012410 0.000001387 -0.000017177 3 1 -0.000022291 -0.000000824 -0.000000625 4 6 -0.000404503 0.000005052 0.000081415 5 1 -0.000043596 -0.000001614 0.000021190 6 6 -0.000403886 -0.000006280 0.000080824 7 1 -0.000043472 0.000001413 0.000020895 8 6 -0.000248811 0.000008362 -0.000031492 9 1 -0.000022262 0.000000724 -0.000000686 10 1 -0.000012516 -0.000001384 -0.000016882 11 6 0.000624255 0.000089041 -0.000045195 12 1 0.000048841 -0.000058403 -0.000149718 13 1 0.000057969 -0.000057962 0.000141979 14 6 0.000624641 -0.000086897 -0.000044918 15 1 0.000057751 0.000058374 0.000141931 16 1 0.000048621 0.000058361 -0.000149769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624641 RMS 0.000169673 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 = 0.106036898 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 = 8.09908 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794139 1.504019 0.660228 2 1 0 -0.227575 1.116689 1.495593 3 1 0 -0.819944 2.583189 0.627032 4 6 0 -1.399706 0.731845 -0.245698 5 1 0 -1.956378 1.181787 -1.073545 6 6 0 -1.397099 -0.736376 -0.246027 7 1 0 -1.951753 -1.187921 -1.074355 8 6 0 -0.789270 -1.506802 0.659873 9 1 0 -0.811239 -2.586041 0.626191 10 1 0 -0.224528 -1.117838 1.495712 11 6 0 2.089793 0.667256 -0.430574 12 1 0 2.577926 1.266885 0.325380 13 1 0 1.591495 1.260471 -1.186325 14 6 0 2.092430 -0.660263 -0.429589 15 1 0 1.596497 -1.256573 -1.184461 16 1 0 2.582942 -1.256826 0.327250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081136 0.000000 3 H 1.079988 1.804417 0.000000 4 C 1.335540 2.134031 2.127264 0.000000 5 H 2.112014 3.097333 2.479389 1.094378 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162622 7 H 3.405201 3.858581 4.289169 2.162621 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 4.090237 3.847951 5.169236 3.480639 4.289169 10 H 2.810094 2.234529 3.847951 2.799086 3.858583 11 C 3.194853 3.046688 3.640865 3.494990 4.129123 12 H 3.396937 3.043484 3.656388 4.053881 4.745961 13 H 3.026603 3.243821 3.294371 3.179860 3.550537 14 C 3.768833 3.499473 4.485349 3.763880 4.494516 15 H 4.091319 4.017748 4.885126 3.716492 4.310548 16 H 4.374679 3.859741 5.139573 4.488269 5.339895 6 7 8 9 10 6 C 0.000000 7 H 1.094377 0.000000 8 C 1.335539 2.112013 0.000000 9 H 2.127264 2.479388 1.079988 0.000000 10 H 2.134031 3.097331 1.081134 1.804415 0.000000 11 C 3.763331 4.493354 3.768900 4.485162 3.500460 12 H 4.487804 5.338850 4.375298 5.140230 3.861390 13 H 3.715273 4.308337 4.090757 4.884056 4.018410 14 C 3.495182 4.129111 3.194957 3.640685 3.047040 15 H 3.180075 3.550621 3.025900 3.292892 3.243255 16 H 4.054656 4.746862 3.397784 3.657409 3.044094 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517050 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999984 2.2803477 1.6762075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7779159094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721694297291E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.28D-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=1.98D-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=9.40D-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 -0.000198421 -0.000013850 -0.000056578 2 1 -0.000009023 0.000002185 -0.000023427 3 1 -0.000017659 -0.000001090 -0.000002513 4 6 -0.000368425 0.000009724 0.000079839 5 1 -0.000039824 -0.000002479 0.000025019 6 6 -0.000367655 -0.000010734 0.000079065 7 1 -0.000039712 0.000002247 0.000024580 8 6 -0.000198968 0.000012957 -0.000056168 9 1 -0.000017619 0.000000999 -0.000002593 10 1 -0.000009107 -0.000002134 -0.000022987 11 6 0.000540817 0.000127227 -0.000018521 12 1 0.000011006 -0.000084845 -0.000198737 13 1 0.000081445 -0.000083696 0.000195078 14 6 0.000541340 -0.000125367 -0.000018218 15 1 0.000081122 0.000084287 0.000194988 16 1 0.000010683 0.000084569 -0.000198827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541340 RMS 0.000157509 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 = 0.169484385 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 = 8.36018 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800187 1.503958 0.658267 2 1 0 -0.227149 1.116634 1.489252 3 1 0 -0.826624 2.583139 0.625597 4 6 0 -1.412270 0.731826 -0.243285 5 1 0 -1.975265 1.181761 -1.066870 6 6 0 -1.409630 -0.736400 -0.243639 7 1 0 -1.970507 -1.187958 -1.067779 8 6 0 -0.795340 -1.506762 0.657925 9 1 0 -0.817892 -2.586014 0.624731 10 1 0 -0.224226 -1.117783 1.489461 11 6 0 2.107522 0.667277 -0.430882 12 1 0 2.623289 1.266966 0.306658 13 1 0 1.581705 1.260355 -1.168158 14 6 0 2.110159 -0.660224 -0.429893 15 1 0 1.586708 -1.256483 -1.166287 16 1 0 2.628305 -1.256758 0.308536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081171 0.000000 3 H 1.079999 1.804414 0.000000 4 C 1.335525 2.134075 2.127274 0.000000 5 H 2.112040 3.097404 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405186 3.858607 4.289191 2.162635 2.369724 8 C 3.010724 2.810009 4.090148 2.490795 3.405186 9 H 4.090148 3.847854 5.169161 3.480633 4.289191 10 H 2.810008 2.234419 3.847853 2.799091 3.858609 11 C 3.215750 3.056063 3.660039 3.525379 4.163931 12 H 3.449635 3.089680 3.706202 4.107864 4.800055 13 H 3.011408 3.217831 3.281366 3.177833 3.559279 14 C 3.786541 3.507614 4.500907 3.792115 4.526515 15 H 4.079987 3.996704 4.876239 3.714724 4.317703 16 H 4.415702 3.896242 5.175121 4.537094 5.388040 6 7 8 9 10 6 C 0.000000 7 H 1.094392 0.000000 8 C 1.335525 2.112039 0.000000 9 H 2.127274 2.479450 1.079999 0.000000 10 H 2.134074 3.097402 1.081169 1.804411 0.000000 11 C 3.791534 4.525246 3.786628 4.500697 3.508733 12 H 4.536600 5.386900 4.416331 5.175746 3.897999 13 H 3.713469 4.315382 4.079443 4.875149 3.997483 14 C 3.525537 4.163801 3.215883 3.659834 3.056573 15 H 3.178019 3.559238 3.010737 3.279862 3.217408 16 H 4.108599 4.800838 3.450496 3.707179 3.090442 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805553 0.000000 14 C 1.327504 2.125999 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125997 2.523729 3.100299 1.081483 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082132 2.2480478 1.6573348 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854661901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000422 0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720831591107E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=4.89D-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 -0.000160586 -0.000019042 -0.000077594 2 1 -0.000007196 0.000002979 -0.000029287 3 1 -0.000014076 -0.000001403 -0.000003992 4 6 -0.000338154 0.000014762 0.000079699 5 1 -0.000035963 -0.000003401 0.000029004 6 6 -0.000337195 -0.000015520 0.000078661 7 1 -0.000035887 0.000003118 0.000028363 8 6 -0.000161230 0.000018157 -0.000077001 9 1 -0.000014031 0.000001310 -0.000004097 10 1 -0.000007229 -0.000002870 -0.000028638 11 6 0.000474696 0.000172743 0.000003006 12 1 -0.000035976 -0.000116291 -0.000255007 13 1 0.000117154 -0.000114288 0.000254409 14 6 0.000475385 -0.000171107 0.000003345 15 1 0.000116708 0.000115118 0.000254271 16 1 -0.000036420 0.000115735 -0.000255143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475385 RMS 0.000155799 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 = 0.248188895 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62129 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805280 1.503912 0.655655 2 1 0 -0.225091 1.116604 1.481724 3 1 0 -0.832342 2.583104 0.623508 4 6 0 -1.424708 0.731808 -0.240873 5 1 0 -1.994745 1.181729 -1.059627 6 6 0 -1.422022 -0.736424 -0.241261 7 1 0 -1.989810 -1.187992 -1.060670 8 6 0 -0.800462 -1.506733 0.655333 9 1 0 -0.823571 -2.586000 0.622610 10 1 0 -0.222333 -1.117748 1.482055 11 6 0 2.124177 0.667298 -0.430537 12 1 0 2.670352 1.267056 0.284943 13 1 0 1.568071 1.260209 -1.145715 14 6 0 2.126815 -0.660187 -0.429545 15 1 0 1.573074 -1.256371 -1.143837 16 1 0 2.675369 -1.256699 0.286827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081211 0.000000 3 H 1.080010 1.804414 0.000000 4 C 1.335514 2.134125 2.127287 0.000000 5 H 2.112066 3.097480 2.479512 1.094409 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162648 7 H 3.405177 3.858649 4.289215 2.162647 2.369727 8 C 3.010649 2.809960 4.090086 2.490770 3.405177 9 H 4.090087 3.847796 5.169112 3.480635 4.289214 10 H 2.809958 2.234354 3.847794 2.799114 3.858651 11 C 3.234417 3.062300 3.677272 3.554535 4.198323 12 H 3.503362 3.136640 3.757056 4.163230 4.855747 13 H 2.989501 3.184256 3.262236 3.170910 3.564720 14 C 3.802390 3.513033 4.514917 3.819236 4.558171 15 H 4.063730 3.969632 4.863240 3.708759 4.322124 16 H 4.457793 3.933575 5.211667 4.587293 5.437723 6 7 8 9 10 6 C 0.000000 7 H 1.094408 0.000000 8 C 1.335513 2.112064 0.000000 9 H 2.127287 2.479511 1.080010 0.000000 10 H 2.134123 3.097477 1.081209 1.804411 0.000000 11 C 3.818611 4.556760 3.802504 4.514675 3.514329 12 H 4.586758 5.436455 4.458435 5.212251 3.935479 13 H 3.707457 4.319657 4.063212 4.862124 3.970567 14 C 3.554647 4.198035 3.234587 3.677032 3.063017 15 H 3.171055 3.564510 2.988874 3.260699 3.184025 16 H 4.163914 4.856373 3.504242 3.757974 3.137603 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124385 3.100502 2.516585 1.082718 0.000000 16 H 2.126073 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178375 2.2185110 1.6396581 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141647096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000416 0.000001 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016792136E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000133032 -0.000023872 -0.000094203 2 1 -0.000006413 0.000003654 -0.000034091 3 1 -0.000011415 -0.000001684 -0.000005104 4 6 -0.000313164 0.000019355 0.000080134 5 1 -0.000032338 -0.000004230 0.000032503 6 6 -0.000311989 -0.000019832 0.000078759 7 1 -0.000032310 0.000003878 0.000031602 8 6 -0.000133797 0.000022918 -0.000093375 9 1 -0.000011362 0.000001582 -0.000005242 10 1 -0.000006380 -0.000003477 -0.000033178 11 6 0.000423644 0.000219983 0.000019659 12 1 -0.000089403 -0.000148939 -0.000310042 13 1 0.000162000 -0.000145962 0.000311473 14 6 0.000424507 -0.000218517 0.000020043 15 1 0.000161427 0.000147063 0.000311288 16 1 -0.000089974 0.000148079 -0.000310227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424507 RMS 0.000162550 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 = 0.333011598 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88245 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809593 1.503879 0.652543 2 1 0 -0.221833 1.116598 1.473312 3 1 0 -0.837268 2.583084 0.620913 4 6 0 -1.436911 0.731790 -0.238479 5 1 0 -2.014457 1.181694 -1.051985 6 6 0 -1.434167 -0.736447 -0.238913 7 1 0 -2.009288 -1.188024 -1.053207 8 6 0 -0.804812 -1.506716 0.652248 9 1 0 -0.828446 -2.585997 0.619972 10 1 0 -0.219291 -1.117732 1.473807 11 6 0 2.139835 0.667317 -0.429672 12 1 0 2.718134 1.267152 0.260242 13 1 0 1.551726 1.260037 -1.119279 14 6 0 2.142473 -0.660153 -0.428677 15 1 0 1.556729 -1.256238 -1.117396 16 1 0 2.723150 -1.256649 0.262132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081254 0.000000 3 H 1.080023 1.804418 0.000000 4 C 1.335504 2.134180 2.127303 0.000000 5 H 2.112089 3.097558 2.479568 1.094424 0.000000 6 C 2.490753 2.799151 3.480643 1.468240 2.162657 7 H 3.405172 3.858702 4.289238 2.162656 2.369724 8 C 3.010598 2.809944 4.090048 2.490753 3.405172 9 H 4.090050 3.847777 5.169089 3.480643 4.289237 10 H 2.809942 2.234332 3.847773 2.799152 3.858705 11 C 3.251177 3.066052 3.692835 3.582433 4.232020 12 H 3.557357 3.183961 3.808233 4.218973 4.911889 13 H 2.962202 3.144458 3.238211 3.160191 3.567678 14 C 3.816643 3.516298 4.527591 3.845214 4.589224 15 H 4.043563 3.937690 4.846991 3.699544 4.324483 16 H 4.500356 3.971421 5.248700 4.637953 5.487926 6 7 8 9 10 6 C 0.000000 7 H 1.094423 0.000000 8 C 1.335503 2.112086 0.000000 9 H 2.127303 2.479566 1.080023 0.000000 10 H 2.134177 3.097553 1.081250 1.804413 0.000000 11 C 3.844533 4.587626 3.816794 4.527306 3.517827 12 H 4.637366 5.486489 4.501017 5.249228 3.973522 13 H 3.698182 4.321828 4.043081 4.845843 3.938830 14 C 3.582483 4.231526 3.251393 3.692547 3.067043 15 H 3.160280 3.567247 2.961630 3.236629 3.144481 16 H 4.219590 4.912311 3.558263 3.809075 3.185187 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806553 0.000000 14 C 1.327473 2.126147 2.124393 0.000000 15 H 2.124392 3.100684 2.516281 1.082934 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286530 2.1914247 1.6230824 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620976979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000406 0.000001 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719232222602E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 -0.000114200 -0.000027486 -0.000105593 2 1 -0.000006265 0.000004117 -0.000037264 3 1 -0.000009554 -0.000001874 -0.000005863 4 6 -0.000292637 0.000022823 0.000080339 5 1 -0.000029165 -0.000004840 0.000034955 6 6 -0.000291204 -0.000022984 0.000078535 7 1 -0.000029197 0.000004400 0.000033729 8 6 -0.000115110 0.000026389 -0.000104472 9 1 -0.000009491 0.000001759 -0.000006044 10 1 -0.000006153 -0.000003862 -0.000036027 11 6 0.000385441 0.000261890 0.000031477 12 1 -0.000143903 -0.000178002 -0.000354218 13 1 0.000210130 -0.000173948 0.000356601 14 6 0.000386448 -0.000260549 0.000031910 15 1 0.000209446 0.000175318 0.000356379 16 1 -0.000144586 0.000176849 -0.000354443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386448 RMS 0.000172984 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 = 0.420049527 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 -0.809543 1.503877 0.652596 2 1 0 -0.222119 1.116596 1.473554 3 1 0 -0.837189 2.583083 0.620953 4 6 0 -1.436544 0.731791 -0.238604 5 1 0 -2.013780 1.181697 -1.052278 6 6 0 -1.433802 -0.736447 -0.239038 7 1 0 -2.008619 -1.188025 -1.053497 8 6 0 -0.804761 -1.506713 0.652300 9 1 0 -0.828369 -2.585996 0.620013 10 1 0 -0.219570 -1.117730 1.474047 11 6 0 2.139445 0.667317 -0.429608 12 1 0 2.718706 1.267143 0.258294 13 1 0 1.550376 1.260015 -1.117217 14 6 0 2.142083 -0.660154 -0.428613 15 1 0 1.555378 -1.256217 -1.115334 16 1 0 2.723723 -1.256640 0.260185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081215 0.000000 3 H 1.080024 1.804390 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097438 2.479506 1.094387 0.000000 6 C 2.490735 2.799092 3.480634 1.468241 2.162640 7 H 3.405125 3.858608 4.289206 2.162641 2.369728 8 C 3.010594 2.809925 4.090045 2.490735 3.405123 9 H 4.090046 3.847760 5.169086 3.480634 4.289204 10 H 2.809924 2.234327 3.847757 2.799094 3.858610 11 C 3.250773 3.066083 3.692450 3.581667 4.231027 12 H 3.558098 3.185588 3.808886 4.218959 4.911347 13 H 2.959886 3.142357 3.236080 3.157954 3.565608 14 C 3.816300 3.516324 4.527277 3.844501 4.588309 15 H 4.041850 3.935998 4.845544 3.697626 4.322765 16 H 4.500934 3.972719 5.249164 4.637938 5.487439 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.127286 2.479506 1.080024 0.000000 10 H 2.134102 3.097437 1.081214 1.804388 0.000000 11 C 3.843822 4.586717 3.816449 4.526994 3.517847 12 H 4.637352 5.486005 4.501593 5.249692 3.974813 13 H 3.696266 4.320117 4.041367 4.844399 3.937135 14 C 3.581719 4.230539 3.250988 3.692163 3.067067 15 H 3.158046 3.565186 2.959314 3.234500 3.142374 16 H 4.219577 4.911774 3.559001 3.809727 3.186806 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125750 2.123993 0.000000 15 H 2.123992 3.099602 2.516238 1.082173 0.000000 16 H 2.125749 2.523789 3.099602 1.080991 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288591 2.1922011 1.6234777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2734013763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217381165E-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 -0.000103403 -0.000000715 -0.000084111 2 1 0.000007587 0.000000033 -0.000018661 3 1 -0.000009962 -0.000000030 -0.000005983 4 6 -0.000307376 -0.000000400 0.000060208 5 1 -0.000042026 -0.000000092 0.000016595 6 6 -0.000305677 -0.000000651 0.000058875 7 1 -0.000041466 -0.000000052 0.000016154 8 6 -0.000104468 0.000000351 -0.000083331 9 1 -0.000009838 -0.000000004 -0.000006085 10 1 0.000007067 -0.000000009 -0.000018259 11 6 0.000389130 0.000000990 0.000027674 12 1 0.000103257 -0.000000205 -0.000059047 13 1 -0.000037601 -0.000000810 0.000063621 14 6 0.000389127 0.000000352 0.000027752 15 1 -0.000037606 0.000000729 0.000063632 16 1 0.000103253 0.000000512 -0.000059035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389130 RMS 0.000109859 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 = 0.0007626237 Magnitude of analytic gradient = 0.0007611277 Magnitude of difference = 0.0000048431 Angle between gradients (degrees)= 0.3464 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 = 0.692860278 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 = 9.14365 # 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 -0.813399 1.503858 0.649104 2 1 0 -0.217913 1.116617 1.464361 3 1 0 -0.841670 2.583076 0.617974 4 6 0 -1.448866 0.731772 -0.236115 5 1 0 -2.034123 1.181656 -1.044124 6 6 0 -1.446045 -0.736471 -0.236610 7 1 0 -2.028652 -1.188054 -1.045581 8 6 0 -0.808666 -1.506708 0.648844 9 1 0 -0.832782 -2.586005 0.616978 10 1 0 -0.215651 -1.117737 1.465072 11 6 0 2.154751 0.667336 -0.428446 12 1 0 2.765652 1.267252 0.232824 13 1 0 1.534176 1.259851 -1.089454 14 6 0 2.157389 -0.660120 -0.427448 15 1 0 1.539175 -1.256088 -1.087565 16 1 0 2.770666 -1.256609 0.234722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081297 0.000000 3 H 1.080037 1.804424 0.000000 4 C 1.335495 2.134238 2.127318 0.000000 5 H 2.112108 3.097635 2.479615 1.094440 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162666 7 H 3.405170 3.858768 4.289261 2.162665 2.369717 8 C 3.010569 2.809962 4.090033 2.490743 3.405170 9 H 4.090035 3.847796 5.169089 3.480657 4.289260 10 H 2.809958 2.234355 3.847791 2.799204 3.858771 11 C 3.266619 3.068242 3.707236 3.609322 4.265003 12 H 3.610938 3.231259 3.859080 4.274202 4.967470 13 H 2.931421 3.100372 3.211055 3.147316 3.569443 14 C 3.829797 3.518209 4.539337 3.870278 4.619653 15 H 4.020936 3.902488 4.828713 3.688489 4.325846 16 H 4.542841 4.009466 5.285738 4.688262 5.537741 6 7 8 9 10 6 C 0.000000 7 H 1.094437 0.000000 8 C 1.335494 2.112104 0.000000 9 H 2.127318 2.479612 1.080037 0.000000 10 H 2.134234 3.097628 1.081292 1.804418 0.000000 11 C 3.869523 4.617813 3.829995 4.538997 3.520043 12 H 4.687608 5.536082 4.543531 5.286198 4.011830 13 H 3.687053 4.322951 4.020502 4.827526 3.903899 14 C 3.609291 4.264240 3.266894 3.706882 3.069587 15 H 3.147327 3.568723 2.930918 3.209411 3.100727 16 H 4.274734 4.967628 3.611878 3.859825 3.232821 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806933 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100793 1.081840 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403505 2.1661844 1.6073550 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248921663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718469001696E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.000102994 -0.000029833 -0.000111371 2 1 -0.000006672 0.000004375 -0.000038753 3 1 -0.000008391 -0.000001987 -0.000006259 4 6 -0.000275166 0.000025168 0.000080027 5 1 -0.000026315 -0.000005228 0.000036267 6 6 -0.000273426 -0.000024961 0.000077684 7 1 -0.000026424 0.000004676 0.000034641 8 6 -0.000104071 0.000028513 -0.000109896 9 1 -0.000008318 0.000001850 -0.000006494 10 1 -0.000006458 -0.000004026 -0.000037121 11 6 0.000357882 0.000285955 0.000038298 12 1 -0.000186040 -0.000194833 -0.000372574 13 1 0.000247488 -0.000189711 0.000374904 14 6 0.000358935 -0.000284706 0.000038770 15 1 0.000246748 0.000191284 0.000374687 16 1 -0.000186780 0.000193465 -0.000372811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374904 RMS 0.000179120 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 = 0.462135764 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 -0.813356 1.503855 0.649180 2 1 0 -0.218283 1.116614 1.464684 3 1 0 -0.841594 2.583075 0.618034 4 6 0 -1.448424 0.731774 -0.236274 5 1 0 -2.033297 1.181660 -1.044505 6 6 0 -1.445606 -0.736471 -0.236768 7 1 0 -2.027838 -1.188055 -1.045957 8 6 0 -0.808621 -1.506705 0.648919 9 1 0 -0.832708 -2.586004 0.617040 10 1 0 -0.216010 -1.117736 1.465390 11 6 0 2.154297 0.667336 -0.428374 12 1 0 2.766144 1.267240 0.230650 13 1 0 1.532783 1.259827 -1.087158 14 6 0 2.156935 -0.660121 -0.427376 15 1 0 1.537782 -1.256066 -1.085269 16 1 0 2.771159 -1.256598 0.232548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081256 0.000000 3 H 1.080038 1.804395 0.000000 4 C 1.335460 2.134153 2.127299 0.000000 5 H 2.112022 3.097505 2.479547 1.094399 0.000000 6 C 2.490724 2.799140 3.480647 1.468248 2.162648 7 H 3.405119 3.858667 4.289226 2.162649 2.369722 8 C 3.010564 2.809942 4.090029 2.490724 3.405117 9 H 4.090031 3.847778 5.169086 3.480647 4.289223 10 H 2.809939 2.234351 3.847774 2.799142 3.858669 11 C 3.266168 3.068332 3.706803 3.608415 4.263812 12 H 3.611644 3.233007 3.859697 4.274030 4.966687 13 H 2.928957 3.098168 3.208790 3.144907 3.567191 14 C 3.829412 3.518286 4.538984 3.869432 4.618554 15 H 4.019121 3.900723 4.827181 3.686425 4.323977 16 H 4.543394 4.010867 5.286177 4.688102 5.537035 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.127299 2.479547 1.080038 0.000000 10 H 2.134154 3.097504 1.081254 1.804391 0.000000 11 C 3.868681 4.616724 3.829608 4.538646 3.520111 12 H 4.687449 5.535383 4.544080 5.286637 4.013220 13 H 3.684993 4.321093 4.018686 4.825998 3.902126 14 C 3.608387 4.263059 3.266441 3.706453 3.069664 15 H 3.144923 3.566485 2.928453 3.207150 3.098513 16 H 4.274563 4.966854 3.612580 3.860442 3.234557 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125761 2.123931 0.000000 15 H 2.123930 3.099611 2.515899 1.082276 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405325 2.1670655 1.6078144 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374800229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451511021E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000090738 -0.000000456 -0.000087395 2 1 0.000008217 0.000000088 -0.000018880 3 1 -0.000008811 -0.000000007 -0.000006333 4 6 -0.000291825 -0.000000331 0.000057936 5 1 -0.000040397 -0.000000099 0.000016436 6 6 -0.000289695 -0.000000667 0.000056238 7 1 -0.000039696 -0.000000040 0.000015874 8 6 -0.000092060 0.000000133 -0.000086397 9 1 -0.000008655 -0.000000024 -0.000006463 10 1 0.000007570 -0.000000061 -0.000018367 11 6 0.000361947 0.000001143 0.000033239 12 1 0.000098790 -0.000000359 -0.000063322 13 1 -0.000037661 -0.000000961 0.000068688 14 6 0.000361908 0.000000111 0.000033345 15 1 -0.000037674 0.000000890 0.000068705 16 1 0.000098781 0.000000642 -0.000063304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361947 RMS 0.000103704 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 = 0.0007206872 Magnitude of analytic gradient = 0.0007184790 Magnitude of difference = 0.0000063852 Angle between gradients (degrees)= 0.4770 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 = 0.765660362 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40488 # 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 -0.816973 1.503846 0.645511 2 1 0 -0.213821 1.116658 1.455193 3 1 0 -0.845817 2.583079 0.614859 4 6 0 -1.460613 0.731756 -0.233765 5 1 0 -2.053571 1.181618 -1.036171 6 6 0 -1.457692 -0.736495 -0.234339 7 1 0 -2.047709 -1.188082 -1.037938 8 6 0 -0.812302 -1.506709 0.645298 9 1 0 -0.836842 -2.586023 0.613790 10 1 0 -0.211919 -1.117765 1.456187 11 6 0 2.169238 0.667354 -0.427048 12 1 0 2.812281 1.267351 0.203036 13 1 0 1.516679 1.259658 -1.056978 14 6 0 2.171872 -0.660088 -0.426044 15 1 0 1.521671 -1.255928 -1.055076 16 1 0 2.817289 -1.256573 0.204946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081338 0.000000 3 H 1.080053 1.804431 0.000000 4 C 1.335486 2.134296 2.127330 0.000000 5 H 2.112122 3.097708 2.479649 1.094454 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162675 7 H 3.405171 3.858844 4.289281 2.162673 2.369708 8 C 3.010558 2.810011 4.090038 2.490740 3.405170 9 H 4.090040 3.847851 5.169109 3.480675 4.289280 10 H 2.810005 2.234424 3.847844 2.799269 3.858846 11 C 3.281396 3.069801 3.721038 3.635564 4.297396 12 H 3.663769 3.278399 3.909273 4.328427 5.021902 13 H 2.898971 3.053864 3.182431 3.133788 3.571163 14 C 3.842400 3.519576 4.550610 3.894759 4.649570 15 H 3.997200 3.865559 4.809537 3.676881 4.327163 16 H 4.584961 4.047588 5.322527 4.737759 5.586628 6 7 8 9 10 6 C 0.000000 7 H 1.094451 0.000000 8 C 1.335484 2.112117 0.000000 9 H 2.127330 2.479646 1.080053 0.000000 10 H 2.134291 3.097698 1.081332 1.804423 0.000000 11 C 3.893912 4.647416 3.842662 4.550200 3.521809 12 H 4.737020 5.584682 4.585695 5.322904 4.050303 13 H 3.675356 4.323963 3.996834 4.808304 3.867324 14 C 3.635426 4.296284 3.281743 3.720597 3.071600 15 H 3.133691 3.570066 2.898550 3.180700 3.054647 16 H 4.328846 5.021718 3.664752 3.909893 3.280392 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807284 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515592 1.083267 0.000000 16 H 2.126236 2.523929 3.100879 1.081899 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0525973 2.1421240 1.5921808 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9970197393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717729311216E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=9.98D-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 -0.000098095 -0.000030205 -0.000110688 2 1 -0.000007266 0.000004345 -0.000038083 3 1 -0.000007841 -0.000001964 -0.000006265 4 6 -0.000259957 0.000025759 0.000078394 5 1 -0.000023989 -0.000005287 0.000035957 6 6 -0.000257840 -0.000025143 0.000075393 7 1 -0.000024177 0.000004607 0.000033863 8 6 -0.000099363 0.000028597 -0.000108805 9 1 -0.000007752 0.000001801 -0.000006565 10 1 -0.000006943 -0.000003895 -0.000035998 11 6 0.000338964 0.000303783 0.000040062 12 1 -0.000226277 -0.000207575 -0.000379693 13 1 0.000284179 -0.000201202 0.000380949 14 6 0.000339973 -0.000302598 0.000040599 15 1 0.000283423 0.000202995 0.000380785 16 1 -0.000227040 0.000205982 -0.000379905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380949 RMS 0.000184079 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 = 0.511667420 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 -0.816934 1.503844 0.645611 2 1 0 -0.214258 1.116656 1.455593 3 1 0 -0.845740 2.583078 0.614937 4 6 0 -1.460110 0.731758 -0.233953 5 1 0 -2.052623 1.181622 -1.036629 6 6 0 -1.457193 -0.736495 -0.234524 7 1 0 -2.046779 -1.188083 -1.038388 8 6 0 -0.812259 -1.506707 0.645396 9 1 0 -0.836770 -2.586022 0.613871 10 1 0 -0.212339 -1.117765 1.456578 11 6 0 2.168731 0.667354 -0.426972 12 1 0 2.812695 1.267337 0.200639 13 1 0 1.515266 1.259635 -1.054464 14 6 0 2.171365 -0.660089 -0.425968 15 1 0 1.520257 -1.255906 -1.052562 16 1 0 2.817703 -1.256561 0.202549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081297 0.000000 3 H 1.080054 1.804402 0.000000 4 C 1.335449 2.134211 2.127310 0.000000 5 H 2.112034 3.097576 2.479580 1.094413 0.000000 6 C 2.490721 2.799206 3.480664 1.468256 2.162656 7 H 3.405120 3.858743 4.289246 2.162657 2.369713 8 C 3.010554 2.809992 4.090035 2.490720 3.405117 9 H 4.090037 3.847836 5.169108 3.480664 4.289242 10 H 2.809988 2.234422 3.847830 2.799207 3.858745 11 C 3.280906 3.069945 3.720566 3.634541 4.296043 12 H 3.664443 3.280253 3.909855 4.328114 5.020906 13 H 2.896385 3.051570 3.180055 3.131254 3.568786 14 C 3.841981 3.519701 4.550224 3.893805 4.648320 15 H 3.995306 3.863733 4.807941 3.674713 4.325190 16 H 4.585490 4.049082 5.322942 4.737470 5.585729 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.127311 2.479579 1.080054 0.000000 10 H 2.134211 3.097575 1.081294 1.804397 0.000000 11 C 3.892962 4.646181 3.842241 4.549818 3.521918 12 H 4.736734 5.583795 4.586220 5.323319 4.051780 13 H 3.673193 4.322007 3.994939 4.806713 3.865486 14 C 3.634408 4.294947 3.281249 3.720128 3.071725 15 H 3.131163 3.567709 2.895962 3.178330 3.052337 16 H 4.328538 5.020737 3.665421 3.910476 3.282226 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123868 0.000000 15 H 2.123867 3.099623 2.515547 1.082386 0.000000 16 H 2.125773 2.523903 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527514 2.1430848 1.5926905 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105795617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709749355E-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 -0.000085588 -0.000000257 -0.000085663 2 1 0.000007736 0.000000137 -0.000018314 3 1 -0.000008276 0.000000012 -0.000006281 4 6 -0.000277376 -0.000000262 0.000055922 5 1 -0.000038375 -0.000000103 0.000015935 6 6 -0.000274720 -0.000000684 0.000053766 7 1 -0.000037504 -0.000000030 0.000015222 8 6 -0.000087215 -0.000000060 -0.000084418 9 1 -0.000008081 -0.000000041 -0.000006448 10 1 0.000006935 -0.000000113 -0.000017666 11 6 0.000343268 0.000001348 0.000033584 12 1 0.000092371 -0.000000550 -0.000065785 13 1 -0.000034326 -0.000001104 0.000071041 14 6 0.000343154 -0.000000150 0.000033781 15 1 -0.000034352 0.000001051 0.000071074 16 1 0.000092349 0.000000805 -0.000065752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343268 RMS 0.000098762 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 = 0.0006871401 Magnitude of analytic gradient = 0.0006842432 Magnitude of difference = 0.0000079439 Angle between gradients (degrees)= 0.6181 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 = 0.822032795 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66609 # 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 -0.820628 1.503842 0.641940 2 1 0 -0.210048 1.116719 1.446118 3 1 0 -0.850016 2.583089 0.611736 4 6 0 -1.472264 0.731741 -0.231402 5 1 0 -2.072736 1.181581 -1.028231 6 6 0 -1.469213 -0.736520 -0.232081 7 1 0 -2.066365 -1.188110 -1.030408 8 6 0 -0.816036 -1.506718 0.641786 9 1 0 -0.840928 -2.586050 0.610570 10 1 0 -0.208612 -1.117816 1.447484 11 6 0 2.183712 0.667372 -0.425677 12 1 0 2.857433 1.267443 0.171442 13 1 0 1.500668 1.259472 -1.022826 14 6 0 2.186338 -0.660055 -0.424661 15 1 0 1.505642 -1.255766 -1.020900 16 1 0 2.862426 -1.256539 0.173375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081376 0.000000 3 H 1.080070 1.804437 0.000000 4 C 1.335475 2.134355 2.127337 0.000000 5 H 2.112131 3.097776 2.479670 1.094468 0.000000 6 C 2.490742 2.799347 3.480695 1.468264 2.162684 7 H 3.405174 3.858929 4.289299 2.162682 2.369700 8 C 3.010563 2.810088 4.090059 2.490741 3.405173 9 H 4.090062 3.847941 5.169147 3.480695 4.289296 10 H 2.810080 2.234536 3.847931 2.799345 3.858931 11 C 3.296293 3.071745 3.734930 3.661700 4.329530 12 H 3.715560 3.325201 3.958530 4.381271 5.074756 13 H 2.866981 3.007095 3.154278 3.121406 3.574257 14 C 3.855118 3.521280 4.561968 3.919160 4.679277 15 H 3.973916 3.828637 4.790766 3.666253 4.329608 16 H 4.626461 4.085625 5.358837 4.786087 5.634191 6 7 8 9 10 6 C 0.000000 7 H 1.094464 0.000000 8 C 1.335474 2.112124 0.000000 9 H 2.127338 2.479666 1.080070 0.000000 10 H 2.134348 3.097763 1.081368 1.804428 0.000000 11 C 3.918195 4.676716 3.855468 4.561470 3.524038 12 H 4.785244 5.631871 4.627263 5.359115 4.088811 13 H 3.664622 4.326019 3.973646 4.789478 3.830871 14 C 3.661419 4.327963 3.296725 3.734367 3.074127 15 H 3.121156 3.572661 2.866651 3.152418 3.008424 16 H 4.381542 5.074126 3.716595 3.958985 3.327743 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083383 0.000000 16 H 2.126253 2.523988 3.100902 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650239 2.1184498 1.5771879 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718990163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019333206E-01 A.U. after 11 cycles NFock= 10 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 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=2.17D-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 -0.000098334 -0.000029167 -0.000104009 2 1 -0.000008122 0.000004110 -0.000035710 3 1 -0.000007778 -0.000001866 -0.000005887 4 6 -0.000245435 0.000025068 0.000075527 5 1 -0.000021860 -0.000005110 0.000034339 6 6 -0.000242852 -0.000023977 0.000071718 7 1 -0.000022142 0.000004276 0.000031681 8 6 -0.000099816 0.000027190 -0.000101661 9 1 -0.000007669 0.000001673 -0.000006270 10 1 -0.000007675 -0.000003547 -0.000033097 11 6 0.000326142 0.000306193 0.000036879 12 1 -0.000252497 -0.000209789 -0.000366404 13 1 0.000307498 -0.000202231 0.000365969 14 6 0.000326929 -0.000305050 0.000037510 15 1 0.000306815 0.000204233 0.000365937 16 1 -0.000253203 0.000207995 -0.000366522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366522 RMS 0.000182874 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 = 0.552993180 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 -0.820588 1.503840 0.642052 2 1 0 -0.210523 1.116718 1.446570 3 1 0 -0.849935 2.583089 0.611821 4 6 0 -1.471722 0.731743 -0.231612 5 1 0 -2.071714 1.181585 -1.028747 6 6 0 -1.468678 -0.736519 -0.232287 7 1 0 -2.065369 -1.188110 -1.030910 8 6 0 -0.815991 -1.506717 0.641896 9 1 0 -0.840852 -2.586050 0.610658 10 1 0 -0.209062 -1.117817 1.447922 11 6 0 2.183167 0.667372 -0.425592 12 1 0 2.857794 1.267428 0.168874 13 1 0 1.499240 1.259452 -1.020135 14 6 0 2.185794 -0.660057 -0.424576 15 1 0 1.504214 -1.255746 -1.018208 16 1 0 2.862787 -1.256527 0.170807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081337 0.000000 3 H 1.080071 1.804410 0.000000 4 C 1.335440 2.134273 2.127318 0.000000 5 H 2.112045 3.097649 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480685 1.468265 2.162666 7 H 3.405126 3.858833 4.289265 2.162667 2.369705 8 C 3.010561 2.810072 4.090058 2.490723 3.405122 9 H 4.090061 3.847929 5.169147 3.480684 4.289259 10 H 2.810067 2.234536 3.847920 2.799288 3.858835 11 C 3.295768 3.071913 3.734422 3.660599 4.328074 12 H 3.716218 3.327129 3.959093 4.380873 5.073629 13 H 2.864296 3.004712 3.151812 3.118792 3.571813 14 C 3.854669 3.521427 4.561553 3.918133 4.677931 15 H 3.971962 3.826753 4.789120 3.664020 4.327581 16 H 4.626980 4.087187 5.359240 4.785721 5.633171 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.127319 2.479601 1.080071 0.000000 10 H 2.134273 3.097647 1.081333 1.804404 0.000000 11 C 3.917174 4.675392 3.855015 4.561059 3.524162 12 H 4.784881 5.630868 4.627777 5.359519 4.090350 13 H 3.662396 4.324016 3.971691 4.787839 3.828970 14 C 3.660326 4.326531 3.296196 3.733864 3.074268 15 H 3.118550 3.570246 2.863962 3.149960 3.006016 16 H 4.381150 5.073019 3.717247 3.959550 3.329642 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805401 0.000000 14 C 1.327432 2.125785 2.123809 0.000000 15 H 2.123807 3.099637 2.515205 1.082495 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651545 2.1194583 1.5777292 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8859301985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999609706E-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 -0.000086468 -0.000000130 -0.000079036 2 1 0.000006301 0.000000173 -0.000016964 3 1 -0.000008236 0.000000022 -0.000005832 4 6 -0.000262722 -0.000000204 0.000053777 5 1 -0.000035876 -0.000000100 0.000015041 6 6 -0.000259426 -0.000000682 0.000051046 7 1 -0.000034795 -0.000000023 0.000014143 8 6 -0.000088452 -0.000000212 -0.000077522 9 1 -0.000007990 -0.000000055 -0.000006049 10 1 0.000005314 -0.000000155 -0.000016153 11 6 0.000330412 0.000001584 0.000029162 12 1 0.000084124 -0.000000753 -0.000065691 13 1 -0.000028188 -0.000001212 0.000070042 14 6 0.000330161 -0.000000416 0.000029555 15 1 -0.000028240 0.000001187 0.000070110 16 1 0.000084079 0.000000976 -0.000065629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330412 RMS 0.000094341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569443 Magnitude of analytic gradient = 0.0006536164 Magnitude of difference = 0.0000090737 Angle between gradients (degrees)= 0.7381 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 = 0.855986446 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92724 # 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 -0.824653 1.503841 0.638558 2 1 0 -0.207050 1.116795 1.437437 3 1 0 -0.854556 2.583104 0.608770 4 6 0 -1.483914 0.731727 -0.229012 5 1 0 -2.091543 1.181546 -1.020427 6 6 0 -1.480693 -0.736544 -0.229833 7 1 0 -2.084504 -1.188137 -1.023150 8 6 0 -0.820162 -1.506734 0.638480 9 1 0 -0.845316 -2.586084 0.607469 10 1 0 -0.206223 -1.117887 1.439293 11 6 0 2.198549 0.667392 -0.424510 12 1 0 2.900767 1.267526 0.138703 13 1 0 1.487236 1.259308 -0.988022 14 6 0 2.201158 -0.660022 -0.423469 15 1 0 1.492174 -1.255613 -0.986043 16 1 0 2.905728 -1.256504 0.140684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081409 0.000000 3 H 1.080088 1.804443 0.000000 4 C 1.335464 2.134412 2.127339 0.000000 5 H 2.112135 3.097838 2.479674 1.094480 0.000000 6 C 2.490746 2.799432 3.480714 1.468275 2.162695 7 H 3.405179 3.859020 4.289312 2.162692 2.369695 8 C 3.010578 2.810186 4.090091 2.490746 3.405177 9 H 4.090095 3.848057 5.169197 3.480715 4.289308 10 H 2.810176 2.234683 3.848044 2.799430 3.859021 11 C 3.312025 3.075015 3.749543 3.688210 4.361693 12 H 3.766225 3.371640 4.006765 4.432576 5.125831 13 H 2.837321 2.962054 3.128286 3.111619 3.579771 14 C 3.868557 3.524133 4.573924 3.943924 4.709036 15 H 3.952417 3.793275 4.773502 3.657830 4.334047 16 H 4.667239 4.123530 5.394574 4.833083 5.680228 6 7 8 9 10 6 C 0.000000 7 H 1.094475 0.000000 8 C 1.335462 2.112127 0.000000 9 H 2.127340 2.479670 1.080088 0.000000 10 H 2.134403 3.097822 1.081399 1.804431 0.000000 11 C 3.942811 4.705943 3.869029 4.573313 3.527593 12 H 4.832112 5.677421 4.668148 5.394737 4.127362 13 H 3.656074 4.329960 3.952288 4.772151 3.796145 14 C 3.687733 4.359521 3.312557 3.748807 3.078150 15 H 3.111145 3.577507 2.837082 3.126227 2.964081 16 H 4.432643 5.124607 3.767316 4.006994 3.374884 11 12 13 14 15 11 C 0.000000 12 H 1.081888 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100874 2.514926 1.083456 0.000000 16 H 2.126246 2.524036 3.100871 1.081886 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772444 2.0944920 1.5620650 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433531659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348997726E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=9.17D-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=1.52D-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 -0.000101686 -0.000026778 -0.000092090 2 1 -0.000008969 0.000003696 -0.000031892 3 1 -0.000008044 -0.000001703 -0.000005166 4 6 -0.000230636 0.000023121 0.000071125 5 1 -0.000019934 -0.000004715 0.000031477 6 6 -0.000227464 -0.000021480 0.000066315 7 1 -0.000020312 0.000003700 0.000028149 8 6 -0.000103421 0.000024345 -0.000089218 9 1 -0.000007905 0.000001475 -0.000005654 10 1 -0.000008389 -0.000003004 -0.000028657 11 6 0.000316426 0.000295475 0.000029553 12 1 -0.000264104 -0.000202946 -0.000337415 13 1 0.000316410 -0.000194440 0.000335139 14 6 0.000316751 -0.000294359 0.000030341 15 1 0.000315919 0.000196691 0.000335340 16 1 -0.000264642 0.000200922 -0.000337347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337415 RMS 0.000175913 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 = 0.579990093 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 -0.824605 1.503841 0.638668 2 1 0 -0.207520 1.116797 1.437900 3 1 0 -0.854466 2.583106 0.608849 4 6 0 -1.483368 0.731728 -0.229232 5 1 0 -2.090517 1.181550 -1.020964 6 6 0 -1.480155 -0.736544 -0.230048 7 1 0 -2.083512 -1.188137 -1.023667 8 6 0 -0.820109 -1.506734 0.638587 9 1 0 -0.845233 -2.586085 0.607553 10 1 0 -0.206660 -1.117890 1.439737 11 6 0 2.197993 0.667392 -0.424413 12 1 0 2.901087 1.267510 0.136038 13 1 0 1.485832 1.259293 -0.985219 14 6 0 2.200603 -0.660023 -0.423372 15 1 0 1.490770 -1.255597 -0.983239 16 1 0 2.906048 -1.256492 0.138019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081374 0.000000 3 H 1.080089 1.804419 0.000000 4 C 1.335432 2.134338 2.127322 0.000000 5 H 2.112056 3.097722 2.479611 1.094444 0.000000 6 C 2.490730 2.799379 3.480705 1.468276 2.162678 7 H 3.405136 3.858935 4.289282 2.162679 2.369699 8 C 3.010578 2.810174 4.090092 2.490729 3.405131 9 H 4.090096 3.848050 5.169199 3.480705 4.289274 10 H 2.810167 2.234688 3.848038 2.799380 3.858936 11 C 3.311478 3.075169 3.749013 3.687093 4.360224 12 H 3.766865 3.373573 4.007308 4.432147 5.124661 13 H 2.834595 2.959603 3.125784 3.109017 3.577372 14 C 3.868090 3.524270 4.573490 3.942880 4.707676 15 H 3.950448 3.791352 4.771845 3.655610 4.332058 16 H 4.667747 4.125105 5.394966 4.832687 5.679168 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.127322 2.479611 1.080090 0.000000 10 H 2.134337 3.097719 1.081369 1.804412 0.000000 11 C 3.941775 4.704613 3.868556 4.572886 3.527697 12 H 4.831722 5.676385 4.668649 5.395130 4.128905 13 H 3.653865 4.328003 3.950317 4.770504 3.794198 14 C 3.686626 4.358085 3.312005 3.748284 3.078268 15 H 3.108554 3.575147 2.834352 3.123736 2.961595 16 H 4.432223 5.123466 3.767948 4.007542 3.376779 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123757 0.000000 15 H 2.123755 3.099652 2.514895 1.082599 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773647 2.0955007 1.5626092 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572768681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330788297E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000091261 -0.000000085 -0.000068348 2 1 0.000004204 0.000000184 -0.000014954 3 1 -0.000008527 0.000000024 -0.000005040 4 6 -0.000246866 -0.000000169 0.000051140 5 1 -0.000032912 -0.000000090 0.000013767 6 6 -0.000242767 -0.000000652 0.000047684 7 1 -0.000031573 -0.000000021 0.000012637 8 6 -0.000093673 -0.000000311 -0.000066539 9 1 -0.000008217 -0.000000061 -0.000005323 10 1 0.000002988 -0.000000180 -0.000013946 11 6 0.000320361 0.000001759 0.000021090 12 1 0.000074699 -0.000000897 -0.000062849 13 1 -0.000020428 -0.000001235 0.000065727 14 6 0.000319872 -0.000000596 0.000021829 15 1 -0.000020520 0.000001241 0.000065857 16 1 0.000074617 0.000001088 -0.000062732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320361 RMS 0.000089959 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 = 0.0006265237 Magnitude of analytic gradient = 0.0006232542 Magnitude of difference = 0.0000093230 Angle between gradients (degrees)= 0.8005 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 = 0.872920413 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18831 # 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 -0.829273 1.503840 0.635509 2 1 0 -0.205176 1.116877 1.429402 3 1 0 -0.859671 2.583119 0.606115 4 6 0 -1.495632 0.731713 -0.226591 5 1 0 -2.109930 1.181517 -1.012866 6 6 0 -1.492181 -0.736570 -0.227605 7 1 0 -2.101995 -1.188164 -1.016331 8 6 0 -0.824917 -1.506753 0.635529 9 1 0 -0.850223 -2.586122 0.604624 10 1 0 -0.205162 -1.117974 1.431916 11 6 0 2.214038 0.667414 -0.423700 12 1 0 2.942068 1.267596 0.105554 13 1 0 1.477173 1.259176 -0.953590 14 6 0 2.216615 -0.659987 -0.422610 15 1 0 1.482043 -1.255475 -0.951512 16 1 0 2.946966 -1.256464 0.107628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081436 0.000000 3 H 1.080107 1.804447 0.000000 4 C 1.335452 2.134466 2.127334 0.000000 5 H 2.112135 3.097893 2.479665 1.094492 0.000000 6 C 2.490752 2.799522 3.480731 1.468287 2.162708 7 H 3.405184 3.859113 4.289321 2.162704 2.369697 8 C 3.010596 2.810294 4.090126 2.490751 3.405182 9 H 4.090132 3.848188 5.169249 3.480732 4.289316 10 H 2.810282 2.234852 3.848170 2.799517 3.859113 11 C 3.329156 3.080357 3.765386 3.715460 4.394101 12 H 3.815715 3.417665 4.053934 4.482263 5.175032 13 H 2.811547 2.920480 3.105857 3.105530 3.588434 14 C 3.883194 3.528777 4.586888 3.969387 4.739043 15 H 3.933781 3.760786 4.758637 3.652530 4.341079 16 H 4.707221 4.161230 5.429676 4.878651 5.724636 6 7 8 9 10 6 C 0.000000 7 H 1.094486 0.000000 8 C 1.335449 2.112125 0.000000 9 H 2.127336 2.479660 1.080107 0.000000 10 H 2.134454 3.097872 1.081423 1.804432 0.000000 11 C 3.968083 4.735242 3.883841 4.586136 3.533192 12 H 4.877524 5.721185 4.708298 5.429704 4.165962 13 H 3.650632 4.336341 3.933864 4.757218 3.764536 14 C 3.714708 4.391112 3.329803 3.764400 3.084481 15 H 3.104724 3.585255 2.811388 3.103489 2.923404 16 H 4.482042 5.173003 3.816861 4.053843 3.421817 11 12 13 14 15 11 C 0.000000 12 H 1.081830 0.000000 13 H 1.083483 1.807699 0.000000 14 C 1.327404 2.126221 2.124123 0.000000 15 H 2.124124 3.100798 2.514656 1.083485 0.000000 16 H 2.126217 2.524066 3.100794 1.081828 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888955 2.0697748 1.5465956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6064487966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000407 0.000001 -0.000053 Rot= 1.000000 -0.000001 -0.000295 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726780984E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.57D-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 -0.000105676 -0.000023459 -0.000076796 2 1 -0.000009605 0.000003186 -0.000027260 3 1 -0.000008425 -0.000001507 -0.000004203 4 6 -0.000214782 0.000020277 0.000065286 5 1 -0.000018136 -0.000004183 0.000027770 6 6 -0.000210830 -0.000017992 0.000059206 7 1 -0.000018599 0.000002954 0.000023625 8 6 -0.000107746 0.000020468 -0.000073306 9 1 -0.000008243 0.000001237 -0.000004828 10 1 -0.000008895 -0.000002344 -0.000023273 11 6 0.000306428 0.000273505 0.000019707 12 1 -0.000260393 -0.000188244 -0.000297415 13 1 0.000309838 -0.000179211 0.000293610 14 6 0.000305982 -0.000272394 0.000020754 15 1 0.000309698 0.000181806 0.000294164 16 1 -0.000260615 0.000185903 -0.000297042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309838 RMS 0.000163768 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587851303 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 -0.829217 1.503841 0.635606 2 1 0 -0.205607 1.116881 1.429842 3 1 0 -0.859570 2.583121 0.606176 4 6 0 -1.495112 0.731714 -0.226809 5 1 0 -2.108960 1.181520 -1.013390 6 6 0 -1.491672 -0.736569 -0.227816 7 1 0 -2.101069 -1.188164 -1.016829 8 6 0 -0.824853 -1.506754 0.635622 9 1 0 -0.850133 -2.586124 0.604691 10 1 0 -0.205551 -1.117979 1.432330 11 6 0 2.213498 0.667414 -0.423591 12 1 0 2.942366 1.267580 0.102864 13 1 0 1.475822 1.259166 -0.950742 14 6 0 2.216075 -0.659988 -0.422501 15 1 0 1.480692 -1.255462 -0.948662 16 1 0 2.947265 -1.256454 0.104938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081406 0.000000 3 H 1.080108 1.804426 0.000000 4 C 1.335423 2.134402 2.127319 0.000000 5 H 2.112065 3.097792 2.479608 1.094461 0.000000 6 C 2.490739 2.799477 3.480724 1.468288 2.162692 7 H 3.405149 3.859042 4.289296 2.162694 2.369700 8 C 3.010598 2.810287 4.090129 2.490738 3.405141 9 H 4.090135 3.848186 5.169254 3.480724 4.289286 10 H 2.810279 2.234861 3.848170 2.799477 3.859042 11 C 3.328606 3.080471 3.764851 3.714383 4.392699 12 H 3.816342 3.419548 4.054465 4.481857 5.173908 13 H 2.808837 2.917983 3.103370 3.103020 3.586170 14 C 3.882724 3.528878 4.586450 3.968379 4.737745 15 H 3.931836 3.758842 4.757003 3.650390 4.339202 16 H 4.707722 4.162774 5.430062 4.878276 5.723616 6 7 8 9 10 6 C 0.000000 7 H 1.094460 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.127320 2.479609 1.080108 0.000000 10 H 2.134400 3.097788 1.081399 1.804417 0.000000 11 C 3.967086 4.733982 3.883364 4.585707 3.533251 12 H 4.877156 5.720194 4.708789 5.430093 4.167463 13 H 3.648506 4.334506 3.931917 4.755596 3.762561 14 C 3.713644 4.389752 3.329246 3.763875 3.084546 15 H 3.102227 3.583041 2.808672 3.101018 2.920863 16 H 4.481647 5.171914 3.817479 4.054381 3.423652 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082694 1.805798 0.000000 14 C 1.327404 2.125800 2.123715 0.000000 15 H 2.123713 3.099668 2.514634 1.082692 0.000000 16 H 2.125799 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890184 2.0707386 1.5471158 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6197319536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711273355E-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 -0.000097219 -0.000000131 -0.000055262 2 1 0.000001861 0.000000171 -0.000012557 3 1 -0.000008938 0.000000018 -0.000004023 4 6 -0.000229224 -0.000000156 0.000047804 5 1 -0.000029613 -0.000000072 0.000012220 6 6 -0.000224086 -0.000000592 0.000043403 7 1 -0.000027941 -0.000000021 0.000010793 8 6 -0.000100181 -0.000000352 -0.000053108 9 1 -0.000008546 -0.000000061 -0.000004393 10 1 0.000000348 -0.000000187 -0.000011302 11 6 0.000309843 0.000001854 0.000011194 12 1 0.000065000 -0.000000965 -0.000057871 13 1 -0.000012503 -0.000001178 0.000059035 14 6 0.000308996 -0.000000673 0.000012477 15 1 -0.000012656 0.000001220 0.000059257 16 1 0.000064861 0.000001123 -0.000057666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309843 RMS 0.000085255 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 = 0.0005934490 Magnitude of analytic gradient = 0.0005906618 Magnitude of difference = 0.0000087762 Angle between gradients (degrees)= 0.8053 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.868956956 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44932 # 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 -0.834612 1.503832 0.632902 2 1 0 -0.204619 1.116955 1.422194 3 1 0 -0.865502 2.583127 0.603898 4 6 0 -1.507418 0.731699 -0.224150 5 1 0 -2.127813 1.181494 -1.005645 6 6 0 -1.503650 -0.736595 -0.225435 7 1 0 -2.118645 -1.188191 -1.010140 8 6 0 -0.830437 -1.506775 0.633050 9 1 0 -0.855767 -2.586161 0.602132 10 1 0 -0.205719 -1.118071 1.425609 11 6 0 2.230303 0.667440 -0.423345 12 1 0 2.981313 1.267653 0.072567 13 1 0 1.470736 1.259083 -0.920285 14 6 0 2.232821 -0.659948 -0.422166 15 1 0 1.475485 -1.255352 -0.918026 16 1 0 2.986099 -1.256420 0.074810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081457 0.000000 3 H 1.080126 1.804449 0.000000 4 C 1.335439 2.134516 2.127324 0.000000 5 H 2.112132 3.097941 2.479643 1.094504 0.000000 6 C 2.490756 2.799609 3.480744 1.468299 2.162723 7 H 3.405190 3.859202 4.289327 2.162719 2.369707 8 C 3.010610 2.810401 4.090156 2.490755 3.405186 9 H 4.090164 3.848319 5.169297 3.480745 4.289320 10 H 2.810386 2.235029 3.848297 2.799603 3.859202 11 C 3.347972 3.088191 3.782736 3.743577 4.426793 12 H 3.864070 3.463288 4.100094 4.530342 5.222368 13 H 2.790506 2.883440 3.087756 3.103569 3.600397 14 C 3.899264 3.535557 4.601081 3.995657 4.769327 15 H 3.918549 3.731919 4.746619 3.650692 4.350822 16 H 4.746398 4.198694 5.464145 4.922772 5.767399 6 7 8 9 10 6 C 0.000000 7 H 1.094495 0.000000 8 C 1.335436 2.112120 0.000000 9 H 2.127326 2.479638 1.080126 0.000000 10 H 2.134501 3.097915 1.081440 1.804429 0.000000 11 C 3.994107 4.764562 3.900168 4.600147 3.541311 12 H 4.921454 5.763072 4.747739 5.464019 4.204708 13 H 3.648633 4.345214 3.918956 4.745132 3.736922 14 C 3.742431 4.422670 3.348752 3.781383 3.093642 15 H 3.102264 3.595938 2.790399 3.084910 2.887545 16 H 4.529703 5.219213 3.865263 4.099538 3.468645 11 12 13 14 15 11 C 0.000000 12 H 1.081757 0.000000 13 H 1.083482 1.807670 0.000000 14 C 1.327391 2.126182 2.124047 0.000000 15 H 2.124051 3.100701 2.514441 1.083485 0.000000 16 H 2.126176 2.524079 3.100693 1.081754 1.807672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0996917 2.0441399 1.5307208 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586910182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157698463E-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=2.86D-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 -0.000107946 -0.000019645 -0.000060418 2 1 -0.000009846 0.000002660 -0.000022469 3 1 -0.000008718 -0.000001299 -0.000003134 4 6 -0.000197665 0.000016939 0.000058367 5 1 -0.000016452 -0.000003606 0.000023707 6 6 -0.000192629 -0.000013892 0.000050622 7 1 -0.000016971 0.000002120 0.000018539 8 6 -0.000110518 0.000015959 -0.000056149 9 1 -0.000008476 0.000000982 -0.000003936 10 1 -0.000009036 -0.000001647 -0.000017547 11 6 0.000293417 0.000246184 0.000009424 12 1 -0.000246546 -0.000169741 -0.000254451 13 1 0.000292714 -0.000160543 0.000249587 14 6 0.000291834 -0.000245045 0.000010879 15 1 0.000293107 0.000163661 0.000250619 16 1 -0.000246270 0.000166913 -0.000253640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293417 RMS 0.000148966 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573466119 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 -0.834549 1.503835 0.632979 2 1 0 -0.204993 1.116961 1.422588 3 1 0 -0.865395 2.583130 0.603938 4 6 0 -1.506946 0.731700 -0.224356 5 1 0 -2.126939 1.181496 -1.006130 6 6 0 -1.503192 -0.736594 -0.225632 7 1 0 -2.117828 -1.188190 -1.010592 8 6 0 -0.830365 -1.506777 0.633122 9 1 0 -0.855673 -2.586164 0.602180 10 1 0 -0.206040 -1.118078 1.425970 11 6 0 2.229802 0.667440 -0.423229 12 1 0 2.981588 1.267637 0.069926 13 1 0 1.469483 1.259080 -0.917470 14 6 0 2.232320 -0.659949 -0.422050 15 1 0 1.474233 -1.255342 -0.915210 16 1 0 2.986375 -1.256413 0.072168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081431 0.000000 3 H 1.080127 1.804431 0.000000 4 C 1.335415 2.134463 2.127311 0.000000 5 H 2.112074 3.097856 2.479595 1.094477 0.000000 6 C 2.490747 2.799574 3.480739 1.468300 2.162709 7 H 3.405162 3.859148 4.289307 2.162712 2.369708 8 C 3.010614 2.810399 4.090161 2.490745 3.405153 9 H 4.090169 3.848322 5.169304 3.480738 4.289294 10 H 2.810389 2.235041 3.848302 2.799573 3.859146 11 C 3.347443 3.088257 3.782219 3.742588 4.425519 12 H 3.864676 3.465068 4.100606 4.529985 5.221338 13 H 2.787896 2.880962 3.085360 3.101237 3.598352 14 C 3.898811 3.535618 4.600658 3.994731 4.768145 15 H 3.916685 3.730003 4.745054 3.648705 4.349125 16 H 4.746887 4.200163 5.464522 4.922444 5.766464 6 7 8 9 10 6 C 0.000000 7 H 1.094476 0.000000 8 C 1.335416 2.112074 0.000000 9 H 2.127313 2.479597 1.080127 0.000000 10 H 2.134460 3.097851 1.081423 1.804419 0.000000 11 C 3.993194 4.763428 3.899707 4.599735 3.541318 12 H 4.921133 5.762174 4.748215 5.464398 4.206122 13 H 3.646664 4.343570 3.917091 4.743584 3.734966 14 C 3.741458 4.421448 3.348215 3.780880 3.093648 15 H 3.099948 3.593955 2.787781 3.082535 2.885010 16 H 4.529361 5.218229 3.865858 4.100059 3.470364 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805958 0.000000 14 C 1.327392 2.125801 2.123684 0.000000 15 H 2.123681 3.099683 2.514428 1.082772 0.000000 16 H 2.125801 2.524055 3.099685 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998222 2.0450194 1.5311943 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4709107745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145143315E-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 -0.000101667 -0.000000250 -0.000041819 2 1 -0.000000293 0.000000139 -0.000010119 3 1 -0.000009267 0.000000004 -0.000002929 4 6 -0.000209827 -0.000000155 0.000043815 5 1 -0.000026198 -0.000000052 0.000010576 6 6 -0.000203288 -0.000000515 0.000038135 7 1 -0.000024074 -0.000000021 0.000008752 8 6 -0.000105404 -0.000000359 -0.000039210 9 1 -0.000008766 -0.000000057 -0.000003421 10 1 -0.000002211 -0.000000180 -0.000008532 11 6 0.000296226 0.000001854 0.000001465 12 1 0.000055893 -0.000000944 -0.000051849 13 1 -0.000005708 -0.000001045 0.000051378 14 6 0.000294859 -0.000000619 0.000003541 15 1 -0.000005945 0.000001133 0.000051733 16 1 0.000055669 0.000001068 -0.000051517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296226 RMS 0.000079966 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 = 0.0005561171 Magnitude of analytic gradient = 0.0005540232 Magnitude of difference = 0.0000076809 Angle between gradients (degrees)= 0.7628 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 = 0.854524793 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71031 # 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 -0.840672 1.503815 0.630783 2 1 0 -0.205370 1.117018 1.415868 3 1 0 -0.872091 2.583123 0.602204 4 6 0 -1.519231 0.731685 -0.221705 5 1 0 -2.145148 1.181480 -0.998798 6 6 0 -1.515014 -0.736619 -0.223379 7 1 0 -2.134233 -1.188214 -1.004768 8 6 0 -0.836755 -1.506797 0.631105 9 1 0 -0.861949 -2.586201 0.600033 10 1 0 -0.208049 -1.118177 1.420560 11 6 0 2.247311 0.667473 -0.423482 12 1 0 3.018640 1.267697 0.040019 13 1 0 1.467720 1.259035 -0.888452 14 6 0 2.249726 -0.659905 -0.422149 15 1 0 1.472264 -1.255237 -0.885883 16 1 0 3.023231 -1.256375 0.042554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081471 0.000000 3 H 1.080144 1.804448 0.000000 4 C 1.335426 2.134563 2.127308 0.000000 5 H 2.112130 3.097985 2.479614 1.094514 0.000000 6 C 2.490758 2.799691 3.480751 1.468312 2.162741 7 H 3.405194 3.859286 4.289330 2.162737 2.369727 8 C 3.010615 2.810499 4.090175 2.490755 3.405189 9 H 4.090186 3.848443 5.169334 3.480753 4.289321 10 H 2.810481 2.235202 3.848413 2.799683 3.859283 11 C 3.368469 3.098539 3.801634 3.772489 4.459697 12 H 3.911399 3.508548 4.145382 4.576907 5.267949 13 H 2.774286 2.851191 3.074082 3.105563 3.615385 14 C 3.916747 3.544469 4.616522 4.022653 4.799807 15 H 3.906701 3.706765 4.737448 3.652127 4.363027 16 H 4.784811 4.235901 5.498045 4.965499 5.808589 6 7 8 9 10 6 C 0.000000 7 H 1.094504 0.000000 8 C 1.335422 2.112114 0.000000 9 H 2.127311 2.479608 1.080144 0.000000 10 H 2.134544 3.097952 1.081450 1.804423 0.000000 11 C 4.020772 4.793683 3.918044 4.615352 3.552159 12 H 4.963938 5.803032 4.786572 5.497737 4.243797 13 H 3.649885 4.356216 3.907619 4.735903 3.713607 14 C 3.770764 4.453948 3.369412 3.799736 3.105841 15 H 3.103498 3.609078 2.774185 3.070498 2.856907 16 H 4.575646 5.263171 3.912620 4.144134 3.515562 11 12 13 14 15 11 C 0.000000 12 H 1.081688 0.000000 13 H 1.083469 1.807619 0.000000 14 C 1.327381 2.126141 2.123982 0.000000 15 H 2.123989 3.100607 2.514277 1.083475 0.000000 16 H 2.126131 2.524077 3.100593 1.081682 1.807622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094732 2.0177081 1.5145145 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3000858445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000407 0.000001 -0.000057 Rot= 1.000000 -0.000002 -0.000243 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642962344E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=9.08D-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 -0.000107078 -0.000015940 -0.000045148 2 1 -0.000009708 0.000002216 -0.000018185 3 1 -0.000008794 -0.000001109 -0.000002075 4 6 -0.000179489 0.000013665 0.000051123 5 1 -0.000014799 -0.000003104 0.000019905 6 6 -0.000172864 -0.000009681 0.000041071 7 1 -0.000015313 0.000001301 0.000013387 8 6 -0.000110458 0.000011345 -0.000039791 9 1 -0.000008462 0.000000738 -0.000003118 10 1 -0.000008852 -0.000000997 -0.000012034 11 6 0.000276153 0.000219517 0.000000462 12 1 -0.000229532 -0.000151687 -0.000215206 13 1 0.000271794 -0.000142356 0.000209600 14 6 0.000272943 -0.000218290 0.000002538 15 1 0.000272970 0.000146313 0.000211271 16 1 -0.000228513 0.000148069 -0.000213798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276153 RMS 0.000134109 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 = 0.542603772 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 -0.840607 1.503818 0.630843 2 1 0 -0.205691 1.117025 1.416214 3 1 0 -0.871983 2.583128 0.602225 4 6 0 -1.518812 0.731686 -0.221894 5 1 0 -2.144378 1.181481 -0.999239 6 6 0 -1.514613 -0.736619 -0.223556 7 1 0 -2.133534 -1.188213 -1.005165 8 6 0 -0.836678 -1.506800 0.631159 9 1 0 -0.861857 -2.586205 0.600064 10 1 0 -0.208303 -1.118186 1.420864 11 6 0 2.246858 0.667473 -0.423365 12 1 0 3.018881 1.267679 0.037473 13 1 0 1.466594 1.259037 -0.885726 14 6 0 2.249274 -0.659906 -0.422032 15 1 0 1.471139 -1.255228 -0.883155 16 1 0 3.023475 -1.256372 0.040008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081450 0.000000 3 H 1.080145 1.804433 0.000000 4 C 1.335407 2.134519 2.127298 0.000000 5 H 2.112082 3.097915 2.479574 1.094492 0.000000 6 C 2.490751 2.799665 3.480748 1.468312 2.162728 7 H 3.405175 3.859246 4.289315 2.162732 2.369727 8 C 3.010621 2.810502 4.090183 2.490748 3.405163 9 H 4.090194 3.848450 5.169343 3.480748 4.289299 10 H 2.810489 2.235218 3.848424 2.799663 3.859243 11 C 3.367977 3.098571 3.801149 3.771602 4.458563 12 H 3.911969 3.510198 4.145862 4.576595 5.267015 13 H 2.771836 2.848795 3.071832 3.103453 3.613588 14 C 3.916326 3.544501 4.616125 4.021822 4.798755 15 H 3.904958 3.704922 4.735984 3.650329 4.361535 16 H 4.785275 4.237271 5.498402 4.965212 5.807741 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335408 2.112082 0.000000 9 H 2.127301 2.479577 1.080145 0.000000 10 H 2.134516 3.097908 1.081439 1.804418 0.000000 11 C 4.019958 4.792692 3.917611 4.614968 3.552122 12 H 4.963660 5.802231 4.787018 5.498096 4.245096 13 H 3.648110 4.354793 3.905875 4.734463 3.711715 14 C 3.769897 4.452882 3.368908 3.799269 3.105796 15 H 3.101410 3.607360 2.771725 3.068275 2.854437 16 H 4.575353 5.262297 3.913177 4.144625 3.517135 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806092 0.000000 14 C 1.327381 2.125800 2.123662 0.000000 15 H 2.123658 3.099697 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099700 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096072 2.0184892 1.5149340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3110970960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632912331E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000102859 -0.000000409 -0.000029697 2 1 -0.000001933 0.000000097 -0.000007941 3 1 -0.000009385 -0.000000014 -0.000001887 4 6 -0.000189265 -0.000000158 0.000039483 5 1 -0.000022904 -0.000000033 0.000009032 6 6 -0.000180749 -0.000000439 0.000032001 7 1 -0.000020131 -0.000000016 0.000006643 8 6 -0.000107751 -0.000000381 -0.000026427 9 1 -0.000008735 -0.000000055 -0.000002548 10 1 -0.000004439 -0.000000172 -0.000005879 11 6 0.000278314 0.000001816 -0.000006681 12 1 0.000047823 -0.000000873 -0.000045883 13 1 -0.000000664 -0.000000880 0.000044051 14 6 0.000276217 -0.000000468 -0.000003488 15 1 -0.000001020 0.000001025 0.000044592 16 1 0.000047482 0.000000959 -0.000045371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278314 RMS 0.000073972 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 = 0.0005139587 Magnitude of analytic gradient = 0.0005124943 Magnitude of difference = 0.0000064974 Angle between gradients (degrees)= 0.7067 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 = 0.847629838 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97135 # 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 -0.847367 1.503783 0.629147 2 1 0 -0.207231 1.117058 1.410344 3 1 0 -0.879419 2.583104 0.601087 4 6 0 -1.531019 0.731671 -0.219259 5 1 0 -2.161986 1.181475 -0.992267 6 6 0 -1.526139 -0.736643 -0.221514 7 1 0 -2.148488 -1.188231 -1.000430 8 6 0 -0.843835 -1.506825 0.629719 9 1 0 -0.868680 -2.586244 0.598302 10 1 0 -0.212251 -1.118299 1.416923 11 6 0 2.264930 0.667517 -0.424103 12 1 0 3.054306 1.267725 0.007833 13 1 0 1.467619 1.259036 -0.858017 14 6 0 2.267172 -0.659853 -0.422509 15 1 0 1.471820 -1.255112 -0.854928 16 1 0 3.058570 -1.256336 0.010863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081480 0.000000 3 H 1.080161 1.804445 0.000000 4 C 1.335413 2.134606 2.127288 0.000000 5 H 2.112129 3.098025 2.479581 1.094526 0.000000 6 C 2.490755 2.799766 3.480753 1.468324 2.162762 7 H 3.405197 3.859361 4.289330 2.162757 2.369758 8 C 3.010610 2.810588 4.090184 2.490753 3.405190 9 H 4.090199 3.848555 5.169360 3.480755 4.289319 10 H 2.810565 2.235373 3.848517 2.799755 3.859356 11 C 3.390437 3.111087 3.821965 3.802013 4.492722 12 H 3.957879 3.553500 4.190032 4.622135 5.312001 13 H 2.762375 2.823250 3.064429 3.110941 3.632915 14 C 3.935435 3.555198 4.633093 4.050173 4.830378 15 H 3.897770 3.684815 4.730772 3.656286 4.377256 16 H 4.822538 4.272822 5.531493 5.006941 5.848368 6 7 8 9 10 6 C 0.000000 7 H 1.094513 0.000000 8 C 1.335409 2.112109 0.000000 9 H 2.127292 2.479574 1.080162 0.000000 10 H 2.134582 3.097983 1.081453 1.804412 0.000000 11 C 4.047828 4.822261 3.937349 4.631607 3.565801 12 H 5.005055 5.841008 4.824974 5.530964 4.283578 13 H 3.653828 4.368709 3.899508 4.729201 3.694460 14 C 3.799409 4.484554 3.391594 3.819242 3.121093 15 H 3.107698 3.623848 2.762208 3.059695 2.831276 16 H 4.619918 5.304790 3.959102 4.187724 3.562910 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 1.083458 1.807581 0.000000 14 C 1.327372 2.126108 2.123932 0.000000 15 H 2.123943 3.100537 2.514154 1.083468 0.000000 16 H 2.126093 2.524067 3.100513 1.081626 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181981 1.9907688 1.4981274 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1324374763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000401 0.000001 -0.000055 Rot= 1.000000 -0.000003 -0.000219 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181485684E-01 A.U. after 11 cycles NFock= 10 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 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=2.14D-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 -0.000102751 -0.000012820 -0.000032321 2 1 -0.000009309 0.000001931 -0.000014881 3 1 -0.000008618 -0.000000984 -0.000001076 4 6 -0.000160856 0.000010887 0.000044377 5 1 -0.000013107 -0.000002796 0.000016875 6 6 -0.000151792 -0.000005693 0.000030959 7 1 -0.000013490 0.000000578 0.000008484 8 6 -0.000107465 0.000006983 -0.000025344 9 1 -0.000008146 0.000000540 -0.000002462 10 1 -0.000008520 -0.000000453 -0.000007031 11 6 0.000255059 0.000198074 -0.000006356 12 1 -0.000215851 -0.000137424 -0.000183496 13 1 0.000253364 -0.000127487 0.000177157 14 6 0.000249458 -0.000196666 -0.000003344 15 1 0.000255727 0.000132840 0.000179715 16 1 -0.000213703 0.000132490 -0.000181257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255727 RMS 0.000121187 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 = 0.579549981 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 -0.847303 1.503787 0.629196 2 1 0 -0.207517 1.117068 1.410658 3 1 0 -0.879309 2.583109 0.601094 4 6 0 -1.530643 0.731671 -0.219434 5 1 0 -2.161292 1.181475 -0.992676 6 6 0 -1.525788 -0.736643 -0.221673 7 1 0 -2.147891 -1.188229 -1.000776 8 6 0 -0.843755 -1.506829 0.629759 9 1 0 -0.868592 -2.586249 0.598323 10 1 0 -0.212444 -1.118309 1.417178 11 6 0 2.264517 0.667516 -0.423988 12 1 0 3.054501 1.267706 0.005380 13 1 0 1.466617 1.259044 -0.855385 14 6 0 2.266761 -0.659853 -0.422395 15 1 0 1.470822 -1.255102 -0.852293 16 1 0 3.058768 -1.256337 0.008411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 H 1.080162 1.804432 0.000000 4 C 1.335398 2.134571 2.127281 0.000000 5 H 2.112089 3.097967 2.479549 1.094507 0.000000 6 C 2.490752 2.799747 3.480752 1.468324 2.162750 7 H 3.405186 3.859334 4.289322 2.162755 2.369756 8 C 3.010618 2.810593 4.090193 2.490749 3.405170 9 H 4.090208 3.848566 5.169369 3.480752 4.289300 10 H 2.810578 2.235392 3.848532 2.799745 3.859328 11 C 3.389981 3.111105 3.821509 3.801210 4.491697 12 H 3.958403 3.555033 4.190468 4.621842 5.311125 13 H 2.760092 2.820964 3.062328 3.109039 3.631335 14 C 3.935045 3.555219 4.632720 4.049421 4.829427 15 H 3.896149 3.683063 4.729409 3.654663 4.375941 16 H 4.822971 4.274104 5.531823 5.006673 5.847574 6 7 8 9 10 6 C 0.000000 7 H 1.094506 0.000000 8 C 1.335400 2.112089 0.000000 9 H 2.127285 2.479553 1.080163 0.000000 10 H 2.134566 3.097958 1.081448 1.804411 0.000000 11 C 4.047098 4.821392 3.936942 4.631250 3.565726 12 H 5.004799 5.840279 4.825380 5.531294 4.284761 13 H 3.652238 4.367488 3.897887 4.727869 3.692642 14 C 3.798633 4.483621 3.391121 3.818809 3.121005 15 H 3.105825 3.622375 2.759911 3.057629 2.828886 16 H 4.619650 5.303998 3.959609 4.188176 3.564338 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806203 0.000000 14 C 1.327373 2.125797 2.123647 0.000000 15 H 2.123642 3.099711 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099714 1.081046 1.806208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183286 1.9914659 1.4985018 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1424055635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173203057E-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 -0.000100297 -0.000000592 -0.000019757 2 1 -0.000002907 0.000000054 -0.000006203 3 1 -0.000009270 -0.000000034 -0.000000952 4 6 -0.000168480 -0.000000169 0.000035296 5 1 -0.000019931 -0.000000017 0.000007747 6 6 -0.000157010 -0.000000367 0.000025127 7 1 -0.000016189 -0.000000004 0.000004515 8 6 -0.000106986 -0.000000475 -0.000015454 9 1 -0.000008404 -0.000000058 -0.000001862 10 1 -0.000006300 -0.000000177 -0.000003427 11 6 0.000256480 0.000001836 -0.000012808 12 1 0.000040816 -0.000000811 -0.000040625 13 1 0.000002691 -0.000000724 0.000037732 14 6 0.000253321 -0.000000267 -0.000008016 15 1 0.000002161 0.000000955 0.000038543 16 1 0.000040305 0.000000850 -0.000039855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256480 RMS 0.000067344 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 = 0.0004676005 Magnitude of analytic gradient = 0.0004665701 Magnitude of difference = 0.0000055856 Angle between gradients (degrees)= 0.6734 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.859648832 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23245 # 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 -0.854560 1.503731 0.627949 2 1 0 -0.209838 1.117067 1.405405 3 1 0 -0.887464 2.583062 0.600610 4 6 0 -1.542760 0.731654 -0.216785 5 1 0 -2.178521 1.181480 -0.985860 6 6 0 -1.536854 -0.736666 -0.219948 7 1 0 -2.161012 -1.188231 -0.997440 8 6 0 -0.851635 -1.506867 0.628904 9 1 0 -0.875813 -2.586300 0.596856 10 1 0 -0.218504 -1.118452 1.414917 11 6 0 2.283003 0.667578 -0.425192 12 1 0 3.088604 1.267733 -0.024330 13 1 0 1.469875 1.259107 -0.828671 14 6 0 2.284953 -0.659784 -0.423159 15 1 0 1.473500 -1.254947 -0.824709 16 1 0 3.092312 -1.256313 -0.020467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081486 0.000000 3 H 1.080178 1.804442 0.000000 4 C 1.335402 2.134648 2.127265 0.000000 5 H 2.112132 3.098066 2.479546 1.094538 0.000000 6 C 2.490750 2.799834 3.480750 1.468336 2.162786 7 H 3.405197 3.859423 4.289329 2.162780 2.369804 8 C 3.010600 2.810674 4.090183 2.490747 3.405187 9 H 4.090204 3.848662 5.169376 3.480754 4.289313 10 H 2.810646 2.235557 3.848611 2.799821 3.859415 11 C 3.413585 3.125281 3.843593 3.831971 4.525886 12 H 4.003711 3.598133 4.234354 4.666256 5.354865 13 H 2.754012 2.798697 3.058226 3.119067 3.652606 14 C 3.955018 3.567188 4.650632 4.077998 4.861017 15 H 3.891065 3.665173 4.726098 3.662510 4.393109 16 H 4.859638 4.309320 5.564634 5.047221 5.886977 6 7 8 9 10 6 C 0.000000 7 H 1.094522 0.000000 8 C 1.335397 2.112107 0.000000 9 H 2.127272 2.479539 1.080179 0.000000 10 H 2.134617 3.098011 1.081451 1.804398 0.000000 11 C 4.074964 4.849822 3.957939 4.648701 3.582380 12 H 5.044873 5.876834 4.863188 5.563815 4.324613 13 H 3.659792 4.381928 3.894168 4.724567 3.679280 14 C 3.827977 4.513941 3.415050 3.839574 3.139458 15 H 3.113933 3.639227 2.753672 3.051658 2.810237 16 H 4.662510 5.343831 4.004894 4.230362 3.611209 11 12 13 14 15 11 C 0.000000 12 H 1.081605 0.000000 13 H 1.083456 1.807573 0.000000 14 C 1.327366 2.126086 2.123896 0.000000 15 H 2.123915 3.100497 2.514060 1.083474 0.000000 16 H 2.126062 2.524052 3.100457 1.081590 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258849 1.9636514 1.4817262 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9582561820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.chk" B after Tr= 0.000392 0.000000 -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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771212944E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=2.00D-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=9.01D-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 -0.000095313 -0.000010600 -0.000022405 2 1 -0.000008818 0.000001892 -0.000012917 3 1 -0.000008232 -0.000000994 -0.000000100 4 6 -0.000142655 0.000008806 0.000038876 5 1 -0.000011318 -0.000002821 0.000015057 6 6 -0.000129630 -0.000002038 0.000020318 7 1 -0.000011279 0.000000061 0.000003974 8 6 -0.000102281 0.000003024 -0.000012913 9 1 -0.000007523 0.000000460 -0.000001991 10 1 -0.000008368 -0.000000099 -0.000002660 11 6 0.000231639 0.000183482 -0.000011132 12 1 -0.000208865 -0.000128358 -0.000159730 13 1 0.000240469 -0.000116704 0.000152331 14 6 0.000222237 -0.000181736 -0.000006687 15 1 0.000244798 0.000124488 0.000156224 16 1 -0.000204863 0.000121137 -0.000156244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244798 RMS 0.000111010 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 = 0.574723277 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 -0.854498 1.503737 0.627994 2 1 0 -0.210115 1.117078 1.405712 3 1 0 -0.887349 2.583068 0.600606 4 6 0 -1.542403 0.731654 -0.216957 5 1 0 -2.177856 1.181479 -0.986264 6 6 0 -1.536534 -0.736666 -0.220094 7 1 0 -2.160494 -1.188229 -0.997744 8 6 0 -0.851548 -1.506872 0.628934 9 1 0 -0.875729 -2.586304 0.596875 10 1 0 -0.218643 -1.118464 1.415130 11 6 0 2.282612 0.667578 -0.425079 12 1 0 3.088747 1.267710 -0.026741 13 1 0 1.468967 1.259122 -0.826080 14 6 0 2.284564 -0.659785 -0.423046 15 1 0 1.472596 -1.254932 -0.822115 16 1 0 3.092459 -1.256321 -0.022877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081470 0.000000 3 H 1.080178 1.804429 0.000000 4 C 1.335390 2.134618 2.127260 0.000000 5 H 2.112097 3.098015 2.479519 1.094521 0.000000 6 C 2.490749 2.799821 3.480750 1.468335 2.162773 7 H 3.405191 3.859406 4.289324 2.162780 2.369799 8 C 3.010610 2.810682 4.090194 2.490745 3.405170 9 H 4.090215 3.848675 5.169387 3.480751 4.289295 10 H 2.810664 2.235579 3.848630 2.799819 3.859397 11 C 3.413149 3.125306 3.843148 3.831209 4.524909 12 H 4.004193 3.599597 4.234745 4.665950 5.353991 13 H 2.751846 2.796495 3.056222 3.117307 3.651165 14 C 3.954645 3.567215 4.650268 4.077286 4.860109 15 H 3.889529 3.663491 4.724799 3.661006 4.391907 16 H 4.860043 4.310555 5.564935 5.046945 5.886187 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112098 0.000000 9 H 2.127267 2.479526 1.080180 0.000000 10 H 2.134612 3.098002 1.081449 1.804400 0.000000 11 C 4.074285 4.849037 3.957541 4.648361 3.582260 12 H 5.044614 5.876139 4.863551 5.564116 4.325696 13 H 3.658337 4.380865 3.892631 4.723315 3.677494 14 C 3.827257 4.513100 3.414589 3.839163 3.139319 15 H 3.112217 3.637945 2.751484 3.049708 2.807878 16 H 4.662243 5.343081 4.005349 4.230776 3.612515 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082933 1.806295 0.000000 14 C 1.327366 2.125794 2.123638 0.000000 15 H 2.123631 3.099723 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099728 1.081057 1.806305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260074 1.9642974 1.4820745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9675538718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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\mea15\Year 3\Transition state labs\Exercise 1\tsoptpm6IRC2.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764009309E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000094307 -0.000000809 -0.000012170 2 1 -0.000003155 0.000000009 -0.000005011 3 1 -0.000008989 -0.000000059 -0.000000103 4 6 -0.000148515 -0.000000195 0.000031845 5 1 -0.000017461 -0.000000007 0.000006865 6 6 -0.000132408 -0.000000305 0.000017472 7 1 -0.000012193 0.000000021 0.000002308 8 6 -0.000103889 -0.000000696 -0.000006179 9 1 -0.000007791 -0.000000071 -0.000001397 10 1 -0.000007950 -0.000000204 -0.000001105 11 6 0.000232042 0.000002008 -0.000017287 12 1 0.000034685 -0.000000809 -0.000036249 13 1 0.000004791 -0.000000597 0.000032491 14 6 0.000227240 -0.000000032 -0.000010093 15 1 0.000003991 0.000000971 0.000033703 16 1 0.000033909 0.000000776 -0.000035090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232042 RMS 0.000060303 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 = 0.0004185777 Magnitude of analytic gradient = 0.0004177905 Magnitude of difference = 0.0000051199 Angle between gradients (degrees)= 0.6931 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 = 0.866049768 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49358 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001473 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 -11.49358 2 -0.04144 -11.23245 3 -0.04140 -10.97135 4 -0.04135 -10.71031 5 -0.04129 -10.44932 6 -0.04123 -10.18831 7 -0.04116 -9.92724 8 -0.04109 -9.66609 9 -0.04102 -9.40488 10 -0.04094 -9.14365 11 -0.04086 -8.88245 12 -0.04078 -8.62129 13 -0.04069 -8.36018 14 -0.04060 -8.09908 15 -0.04049 -7.83795 16 -0.04037 -7.57679 17 -0.04024 -7.31559 18 -0.04008 -7.05436 19 -0.03989 -6.79310 20 -0.03967 -6.53183 21 -0.03941 -6.27054 22 -0.03910 -6.00925 23 -0.03874 -5.74796 24 -0.03832 -5.48666 25 -0.03782 -5.22537 26 -0.03724 -4.96408 27 -0.03657 -4.70278 28 -0.03578 -4.44149 29 -0.03487 -4.18020 30 -0.03382 -3.91890 31 -0.03261 -3.65760 32 -0.03122 -3.39629 33 -0.02965 -3.13498 34 -0.02788 -2.87367 35 -0.02589 -2.61236 36 -0.02368 -2.35105 37 -0.02124 -2.08975 38 -0.01858 -1.82846 39 -0.01570 -1.56718 40 -0.01264 -1.30592 41 -0.00946 -1.04469 42 -0.00628 -0.78348 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52255 48 -0.01249 0.78382 49 -0.02127 1.04509 50 -0.03114 1.30634 51 -0.04159 1.56761 52 -0.05222 1.82888 53 -0.06274 2.09015 54 -0.07290 2.35144 55 -0.08244 2.61272 56 -0.09109 2.87401 57 -0.09858 3.13528 58 -0.10461 3.39651 59 -0.10886 3.65744 60 -0.11120 3.91535 61 -0.11226 4.16572 62 -0.11300 4.42634 63 -0.11358 4.68762 64 -0.11401 4.94893 65 -0.11432 5.21025 66 -0.11452 5.47158 67 -0.11462 5.73294 -------------------------------------------------------------------------- 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 -0.854498 1.503737 0.627994 2 1 0 -0.210115 1.117078 1.405712 3 1 0 -0.887349 2.583068 0.600606 4 6 0 -1.542403 0.731654 -0.216957 5 1 0 -2.177856 1.181479 -0.986264 6 6 0 -1.536534 -0.736666 -0.220094 7 1 0 -2.160494 -1.188229 -0.997744 8 6 0 -0.851548 -1.506872 0.628934 9 1 0 -0.875729 -2.586304 0.596875 10 1 0 -0.218643 -1.118464 1.415130 11 6 0 2.282612 0.667578 -0.425079 12 1 0 3.088747 1.267710 -0.026741 13 1 0 1.468967 1.259122 -0.826080 14 6 0 2.284564 -0.659785 -0.423046 15 1 0 1.472596 -1.254932 -0.822115 16 1 0 3.092459 -1.256321 -0.022877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081470 0.000000 3 H 1.080178 1.804429 0.000000 4 C 1.335390 2.134618 2.127260 0.000000 5 H 2.112097 3.098015 2.479519 1.094521 0.000000 6 C 2.490749 2.799821 3.480750 1.468335 2.162773 7 H 3.405191 3.859406 4.289324 2.162780 2.369799 8 C 3.010610 2.810682 4.090194 2.490745 3.405170 9 H 4.090215 3.848675 5.169387 3.480751 4.289295 10 H 2.810664 2.235579 3.848630 2.799819 3.859397 11 C 3.413149 3.125306 3.843148 3.831209 4.524909 12 H 4.004193 3.599597 4.234745 4.665950 5.353991 13 H 2.751846 2.796495 3.056222 3.117307 3.651165 14 C 3.954645 3.567215 4.650268 4.077286 4.860109 15 H 3.889529 3.663491 4.724799 3.661006 4.391907 16 H 4.860043 4.310555 5.564935 5.046945 5.886187 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335392 2.112098 0.000000 9 H 2.127267 2.479526 1.080180 0.000000 10 H 2.134612 3.098002 1.081449 1.804400 0.000000 11 C 4.074285 4.849037 3.957541 4.648361 3.582260 12 H 5.044614 5.876139 4.863551 5.564116 4.325696 13 H 3.658337 4.380865 3.892631 4.723315 3.677494 14 C 3.827257 4.513100 3.414589 3.839163 3.139319 15 H 3.112217 3.637945 2.751484 3.049708 2.807878 16 H 4.662243 5.343081 4.005349 4.230776 3.612515 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082933 1.806295 0.000000 14 C 1.327366 2.125794 2.123638 0.000000 15 H 2.123631 3.099723 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099728 1.081057 1.806305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260074 1.9642974 1.4820745 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -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 4.324467 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845119 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852575 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114552 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114541 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862933 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324426 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852578 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845185 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288634 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859948 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851809 0.000000 0.000000 0.000000 14 C 0.000000 4.288526 0.000000 0.000000 15 H 0.000000 0.000000 0.851819 0.000000 16 H 0.000000 0.000000 0.000000 0.859957 Mulliken charges: 1 1 C -0.324467 2 H 0.154881 3 H 0.147425 4 C -0.114552 5 H 0.137069 6 C -0.114541 7 H 0.137067 8 C -0.324426 9 H 0.147422 10 H 0.154815 11 C -0.288634 12 H 0.140052 13 H 0.148191 14 C -0.288526 15 H 0.148181 16 H 0.140043 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022161 4 C 0.022517 6 C 0.022526 8 C -0.022189 11 C -0.000391 14 C -0.000302 APT charges: 1 1 C -0.324467 2 H 0.154881 3 H 0.147425 4 C -0.114552 5 H 0.137069 6 C -0.114541 7 H 0.137067 8 C -0.324426 9 H 0.147422 10 H 0.154815 11 C -0.288634 12 H 0.140052 13 H 0.148191 14 C -0.288526 15 H 0.148181 16 H 0.140043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022161 4 C 0.022517 6 C 0.022526 8 C -0.022189 11 C -0.000391 14 C -0.000302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0868 Y= -0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329675538718D+02 E-N=-2.239832001334D+02 KE=-2.079570278690D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.006 -0.035 52.733 15.583 -0.009 24.008 This type of calculation cannot be archived. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 17 minutes 40.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:35:35 2017.