Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11448. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial Exercises\TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45534 -0.69304 -0.25434 H -1.29044 -1.24462 -1.17204 H -1.98179 -1.2504 0.51026 C -1.45768 0.68873 -0.25376 H -1.986 1.24358 0.51139 H -1.29494 1.24165 -1.17104 C 1.25906 0.7074 -0.28518 H 1.84424 1.22555 -1.04443 C 1.26145 -0.70367 -0.28492 H 1.84878 -1.22013 -1.04367 C 0.38184 -1.40972 0.50977 H 0.06499 -1.03994 1.47996 C 0.37741 1.41083 0.50965 H 0.06256 1.04041 1.48027 H 0.2621 2.48107 0.40073 H 0.27007 -2.48036 0.40125 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 -1.455344 -0.693040 -0.254343 2 1 0 -1.290442 -1.244618 -1.172035 3 1 0 -1.981792 -1.250400 0.510264 4 6 0 -1.457677 0.688733 -0.253760 5 1 0 -1.986001 1.243580 0.511394 6 1 0 -1.294939 1.241653 -1.171043 7 6 0 1.259059 0.707401 -0.285176 8 1 0 1.844239 1.225549 -1.044431 9 6 0 1.261453 -0.703670 -0.284923 10 1 0 1.848776 -1.220131 -1.043673 11 6 0 0.381839 -1.409724 0.509769 12 1 0 0.064989 -1.039943 1.479962 13 6 0 0.377410 1.410832 0.509652 14 1 0 0.062559 1.040414 1.480267 15 1 0 0.262103 2.481065 0.400734 16 1 0 0.270069 -2.480364 0.401246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083323 0.000000 3 H 1.082784 1.818826 0.000000 4 C 1.381775 2.146868 2.149108 0.000000 5 H 2.149057 3.083645 2.493984 1.082794 0.000000 6 H 2.146883 2.486275 3.083649 1.083334 1.818836 7 C 3.054533 3.331194 3.868957 2.716982 3.384143 8 H 3.897752 3.993023 4.815175 3.437438 4.134205 9 C 2.716990 2.755315 3.383766 3.055065 3.869349 10 H 3.437743 3.141937 4.133871 3.898763 4.815975 11 C 2.114886 2.377446 2.368995 2.893150 3.556219 12 H 2.332288 2.985326 2.274625 2.883162 3.218565 13 C 2.892914 3.558260 3.556401 2.114656 2.369322 14 H 2.884053 3.753224 3.219954 2.332734 2.275212 15 H 3.667928 4.331825 4.355559 2.568747 2.568577 16 H 2.569314 2.537218 2.568185 3.668421 4.355427 6 7 8 9 10 6 H 0.000000 7 C 2.755556 0.000000 8 H 3.141772 1.089670 0.000000 9 C 3.332361 1.411073 2.153689 0.000000 10 H 3.994940 2.153709 2.445684 1.089671 0.000000 11 C 3.559005 2.425628 3.390990 1.379771 2.145002 12 H 3.752721 2.755853 3.830241 2.158570 3.095658 13 C 2.376996 1.379809 2.145015 2.425696 3.391121 14 H 2.985422 2.158541 3.095603 2.755916 3.830262 15 H 2.535943 2.147156 2.483541 3.407545 4.278165 16 H 4.332984 3.407510 4.278058 2.147164 2.483605 11 12 13 14 15 11 C 0.000000 12 H 1.085544 0.000000 13 C 2.820559 2.654318 0.000000 14 H 2.654615 2.080358 1.085557 0.000000 15 H 3.894158 3.687965 1.081923 1.811266 0.000000 16 H 1.081915 1.811215 3.894185 3.688255 4.961435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991462 3.8661081 2.4555855 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.750201589138 -1.309655799135 -0.480638613817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.438581970373 -2.351987160060 -2.214825168157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.745044132344 -2.362913556560 0.964259215471 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.754610320206 1.301516748681 -0.479536903481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.752997989637 2.350025624334 0.966394606001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.447080068793 2.346384122076 -2.212950559833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.379276695145 1.336794156129 -0.538904539672 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.485106633587 2.315951972432 -1.973688554696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.383800699507 -1.329743587928 -0.538426438960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.493680321052 -2.305713436244 -1.972256142287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 0.721571136855 -2.663992282956 0.963323801035 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.122811411650 -1.965207463811 2.796722867078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 0.713201539812 2.666086099511 0.963102703077 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.118219377147 1.966097524820 2.797299233548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.495302888608 4.688533367888 0.757277512136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.510356446982 -4.687208669869 0.758245051916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468748418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860226048 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50613 -0.11951 -0.12812 -0.40897 2 1PX 0.04583 -0.04507 -0.03292 0.05750 0.03643 3 1PY 0.06292 0.14396 0.08507 -0.08305 0.27849 4 1PZ 0.01260 -0.00503 -0.01093 0.06219 0.00328 5 2 H 1S 0.11893 0.19659 -0.08212 -0.05949 -0.27192 6 3 H 1S 0.11322 0.21065 -0.07943 -0.01906 -0.28971 7 4 C 1S 0.27704 0.50620 0.11922 -0.12801 0.40901 8 1PX 0.04604 -0.04457 0.03272 0.05725 -0.03742 9 1PY -0.06278 -0.14406 0.08527 0.08327 0.27836 10 1PZ 0.01253 -0.00514 0.01093 0.06222 -0.00308 11 5 H 1S 0.11321 0.21070 0.07925 -0.01903 0.28970 12 6 H 1S 0.11893 0.19665 0.08205 -0.05939 0.27195 13 7 C 1S 0.42076 -0.30397 0.28792 -0.26961 -0.18318 14 1PX -0.08905 -0.01600 -0.08343 -0.15021 -0.01578 15 1PY -0.06866 0.06949 0.20452 0.20371 -0.12119 16 1PZ 0.05901 -0.01160 0.06468 0.17735 -0.00871 17 8 H 1S 0.13872 -0.12360 0.13522 -0.18305 -0.11908 18 9 C 1S 0.42077 -0.30415 -0.28774 -0.26957 0.18326 19 1PX -0.08931 -0.01571 0.08279 -0.14958 0.01627 20 1PY 0.06838 -0.06942 0.20479 -0.20418 -0.12113 21 1PZ 0.05897 -0.01161 -0.06470 0.17739 0.00870 22 10 H 1S 0.13872 -0.12369 -0.13515 -0.18303 0.11917 23 11 C 1S 0.34936 -0.08943 -0.47053 0.36872 0.04131 24 1PX 0.04131 -0.11779 -0.05601 -0.05837 0.16478 25 1PY 0.09853 -0.04000 0.01104 -0.08502 0.02330 26 1PZ -0.05784 0.03551 0.05753 0.12102 -0.05071 27 12 H 1S 0.16157 -0.00773 -0.17523 0.23630 -0.03406 28 13 C 1S 0.34934 -0.08915 0.47063 0.36866 -0.04137 29 1PX 0.04160 -0.11789 0.05603 -0.05860 -0.16482 30 1PY -0.09839 0.03964 0.01120 0.08485 0.02284 31 1PZ -0.05783 0.03546 -0.05757 0.12101 0.05070 32 14 H 1S 0.16153 -0.00769 0.17526 0.23628 0.03395 33 15 H 1S 0.12145 -0.01621 0.22682 0.21650 0.00735 34 16 H 1S 0.12144 -0.01636 -0.22678 0.21654 -0.00732 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14385 0.01041 -0.00304 -0.02078 0.02204 2 1PX 0.03163 -0.00545 -0.20014 0.11026 0.11469 3 1PY 0.09375 -0.09564 -0.04520 -0.19056 0.56160 4 1PZ 0.04985 -0.13634 0.42612 -0.22204 -0.02976 5 2 H 1S -0.12483 0.11915 -0.24207 0.19872 -0.17001 6 3 H 1S -0.07763 -0.02115 0.28216 -0.07454 -0.25525 7 4 C 1S 0.14381 0.01033 -0.00306 -0.02076 0.02208 8 1PX -0.03203 -0.00573 -0.20024 0.10959 0.11661 9 1PY 0.09362 0.09568 0.04415 0.19115 -0.56118 10 1PZ -0.04959 -0.13632 0.42619 -0.22193 -0.03012 11 5 H 1S 0.07770 -0.02128 0.28215 -0.07457 -0.25517 12 6 H 1S 0.12469 0.11916 -0.24208 0.19876 -0.17009 13 7 C 1S 0.28062 0.00138 0.02503 -0.01991 -0.01972 14 1PX 0.07015 0.12973 0.20770 0.18691 0.14001 15 1PY 0.16670 0.29744 -0.03767 -0.28583 0.05543 16 1PZ -0.11748 -0.23168 -0.13230 -0.16015 -0.07057 17 8 H 1S 0.25962 0.24393 0.13827 0.04722 0.10202 18 9 C 1S -0.28057 0.00135 0.02507 -0.01990 -0.01983 19 1PX -0.07077 0.13076 0.20766 0.18596 0.14061 20 1PY 0.16656 -0.29706 0.03829 0.28639 -0.05501 21 1PZ 0.11730 -0.23152 -0.13240 -0.16016 -0.07100 22 10 H 1S -0.25958 0.24388 0.13840 0.04720 0.10238 23 11 C 1S 0.23979 0.06014 -0.00931 -0.00420 0.02872 24 1PX -0.14981 0.01616 -0.08305 -0.24100 -0.00980 25 1PY -0.11938 -0.34622 -0.09890 -0.04847 -0.04958 26 1PZ 0.25298 -0.15527 0.15871 0.30671 0.14782 27 12 H 1S 0.24391 -0.14806 0.10455 0.23686 0.10511 28 13 C 1S -0.23982 0.06009 -0.00916 -0.00426 0.02885 29 1PX 0.15001 0.01497 -0.08321 -0.24101 -0.00970 30 1PY -0.11897 0.34623 0.09863 0.04786 0.04849 31 1PZ -0.25302 -0.15543 0.15887 0.30675 0.14801 32 14 H 1S -0.24392 -0.14809 0.10468 0.23679 0.10551 33 15 H 1S -0.18743 0.26313 0.05774 0.03528 0.03350 34 16 H 1S 0.18744 0.26313 0.05774 0.03526 0.03430 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.02232 0.01008 0.00114 0.00362 -0.00035 2 1PX 0.00004 -0.30344 0.11848 -0.16857 0.15853 3 1PY -0.00286 -0.03468 -0.00161 0.10831 0.00140 4 1PZ 0.04566 -0.18888 -0.27038 -0.04903 -0.37569 5 2 H 1S -0.02482 0.09117 0.20011 -0.03143 0.27937 6 3 H 1S 0.03468 0.02553 -0.20544 -0.00870 -0.28234 7 4 C 1S -0.02233 0.01005 -0.00107 0.00357 0.00035 8 1PX 0.00054 -0.30306 -0.11988 -0.16808 -0.15854 9 1PY -0.00415 0.03381 -0.00208 -0.10886 0.00056 10 1PZ -0.04534 -0.19026 0.26948 -0.04939 0.37569 11 5 H 1S -0.03524 0.02449 0.20556 -0.00894 0.28236 12 6 H 1S 0.02421 0.09225 -0.19965 -0.03122 -0.27935 13 7 C 1S -0.06371 0.02292 0.06560 0.04697 -0.02028 14 1PX 0.14278 0.28393 0.25171 0.04308 -0.14711 15 1PY 0.00427 0.18510 0.02635 -0.38705 0.00497 16 1PZ -0.20159 0.27658 -0.20616 0.19824 0.13782 17 8 H 1S 0.12706 0.05382 0.27279 -0.22233 -0.16210 18 9 C 1S 0.06363 0.02326 -0.06554 0.04692 0.02033 19 1PX -0.14285 0.28548 -0.25058 0.04136 0.14733 20 1PY 0.00383 -0.18412 0.02446 0.38728 0.00579 21 1PZ 0.20103 0.27600 0.20715 0.19841 -0.13742 22 10 H 1S -0.12683 0.05496 -0.27238 -0.22269 0.16186 23 11 C 1S 0.05078 -0.00706 0.05269 0.00577 -0.01050 24 1PX 0.08638 0.31245 0.11471 0.07480 -0.10618 25 1PY 0.48484 0.04715 -0.01110 -0.32978 0.05660 26 1PZ 0.11757 0.22721 -0.29396 -0.03749 0.23675 27 12 H 1S 0.18678 0.09180 -0.20011 -0.15867 0.18445 28 13 C 1S -0.05072 -0.00697 -0.05269 0.00571 0.01052 29 1PX -0.08840 0.31324 -0.11301 0.07352 0.10603 30 1PY 0.48460 -0.04544 -0.01170 0.33006 0.05731 31 1PZ -0.11759 0.22551 0.29525 -0.03724 -0.23685 32 14 H 1S -0.18661 0.09064 0.20070 -0.15837 -0.18468 33 15 H 1S 0.34740 -0.08455 -0.05404 0.26971 0.06277 34 16 H 1S -0.34729 -0.08516 0.05352 0.26972 -0.06241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.02625 0.07485 0.04541 -0.07000 0.05842 2 1PX -0.21368 0.47942 0.21472 -0.48712 0.34848 3 1PY -0.02396 -0.09902 -0.04188 0.06945 -0.05572 4 1PZ -0.10731 0.18681 0.09110 -0.19696 0.14647 5 2 H 1S 0.07584 0.02281 0.04267 0.03128 -0.00192 6 3 H 1S 0.05228 0.00968 0.04852 0.04308 0.00080 7 4 C 1S -0.02494 0.07532 0.04526 0.07014 -0.05847 8 1PX 0.22210 0.47529 0.21341 0.48733 -0.34842 9 1PY -0.02148 0.10088 0.04239 0.07105 -0.05681 10 1PZ 0.11058 0.18483 0.09056 0.19711 -0.14646 11 5 H 1S -0.05203 0.01051 0.04857 -0.04298 -0.00083 12 6 H 1S -0.07549 0.02419 0.04281 -0.03123 0.00192 13 7 C 1S 0.00053 0.00638 -0.00428 0.01677 0.05365 14 1PX -0.20357 0.34362 -0.22923 0.34335 0.30379 15 1PY -0.03547 0.02276 -0.04776 0.00986 0.00349 16 1PZ -0.25148 0.29875 -0.20930 0.29218 0.29851 17 8 H 1S 0.05367 -0.00707 -0.03354 -0.01105 -0.00105 18 9 C 1S -0.00041 0.00635 -0.00423 -0.01676 -0.05366 19 1PX 0.20965 0.33978 -0.22861 -0.34376 -0.30362 20 1PY -0.03504 -0.02086 0.04689 0.00869 0.00234 21 1PZ 0.25680 0.29446 -0.20886 -0.29280 -0.29866 22 10 H 1S -0.05373 -0.00625 -0.03351 0.01089 0.00099 23 11 C 1S -0.05789 -0.04394 -0.08128 0.01814 -0.04918 24 1PX 0.46848 0.03126 0.47993 0.03079 0.34801 25 1PY -0.15946 -0.03684 -0.14377 0.00634 -0.09748 26 1PZ 0.26438 -0.04488 0.28394 0.02189 0.18006 27 12 H 1S -0.00747 -0.09703 0.01190 0.07276 0.01728 28 13 C 1S 0.05712 -0.04501 -0.08126 -0.01828 0.04930 29 1PX -0.46742 0.03925 0.47963 -0.02969 -0.34787 30 1PY -0.16041 0.03972 0.14543 0.00652 -0.09879 31 1PZ -0.26473 -0.04014 0.28358 -0.02123 -0.17993 32 14 H 1S 0.00573 -0.09708 0.01210 -0.07273 -0.01732 33 15 H 1S -0.04120 0.00906 0.00710 -0.00188 0.02126 34 16 H 1S 0.04137 0.00841 0.00711 0.00183 -0.02124 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01090 0.00311 0.20531 -0.02402 0.01631 2 1PX 0.00016 0.01144 0.06620 0.17252 0.00056 3 1PY 0.02358 -0.00177 0.62747 0.02475 -0.01613 4 1PZ 0.00049 -0.00455 0.02818 -0.39910 -0.04779 5 2 H 1S 0.00325 -0.00747 0.16837 -0.36485 -0.06347 6 3 H 1S 0.00906 0.00541 0.16347 0.41321 0.02801 7 4 C 1S -0.01087 0.00309 -0.20501 -0.02587 0.01620 8 1PX -0.00025 0.01141 -0.07000 0.17183 0.00048 9 1PY 0.02360 0.00196 0.62751 -0.01790 0.01635 10 1PZ -0.00048 -0.00453 -0.02386 -0.39949 -0.04777 11 5 H 1S -0.00907 0.00534 -0.16744 0.41163 0.02801 12 6 H 1S -0.00330 -0.00750 -0.16496 -0.36654 -0.06347 13 7 C 1S -0.14336 0.07228 0.00613 0.02413 -0.24221 14 1PX -0.05815 -0.29674 -0.00653 -0.00119 0.07270 15 1PY 0.56914 0.06177 -0.03708 0.01706 -0.15061 16 1PZ 0.04729 0.29529 -0.00638 0.00453 -0.06981 17 8 H 1S -0.11077 0.31071 0.01456 -0.02074 0.16613 18 9 C 1S 0.14338 0.07205 -0.00629 0.02416 -0.24176 19 1PX 0.05618 -0.29667 0.00671 -0.00118 0.07187 20 1PY 0.56930 -0.06281 -0.03694 -0.01747 0.15081 21 1PZ -0.04743 0.29508 0.00631 0.00465 -0.06957 22 10 H 1S 0.11082 0.31076 -0.01449 -0.02089 0.16611 23 11 C 1S 0.03959 -0.14402 -0.02915 -0.01890 0.14531 24 1PX 0.12959 -0.22017 -0.00102 -0.00916 0.10839 25 1PY 0.22616 -0.08959 0.00207 -0.04004 0.40412 26 1PZ -0.02701 0.31175 -0.00550 -0.01828 0.08006 27 12 H 1S -0.07526 -0.20579 0.01946 0.03875 -0.28625 28 13 C 1S -0.03958 -0.14407 0.02931 -0.01852 0.14559 29 1PX -0.13039 -0.22039 0.00112 -0.00923 0.11012 30 1PY 0.22576 0.08897 0.00178 0.04006 -0.40382 31 1PZ 0.02707 0.31196 0.00558 -0.01837 0.07977 32 14 H 1S 0.07518 -0.20589 -0.01971 0.03864 -0.28602 33 15 H 1S -0.24692 0.04560 -0.02650 -0.02845 0.29805 34 16 H 1S 0.24691 0.04553 0.02668 -0.02810 0.29821 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.00714 0.08910 0.09912 0.47079 -0.02690 2 1PX 0.01917 -0.03854 -0.02235 -0.13192 -0.00488 3 1PY -0.00763 0.02374 -0.06798 0.03077 -0.04030 4 1PZ 0.00285 0.01455 -0.01950 0.06228 0.02907 5 2 H 1S 0.00449 -0.03601 -0.10342 -0.25311 0.01889 6 3 H 1S 0.00303 -0.07174 -0.07822 -0.40767 -0.02313 7 4 C 1S 0.00713 -0.08908 0.09933 -0.47075 0.02690 8 1PX -0.01922 0.03846 -0.02260 0.13187 0.00498 9 1PY -0.00771 0.02390 0.06787 0.03131 -0.04024 10 1PZ -0.00264 -0.01451 -0.01964 -0.06233 -0.02906 11 5 H 1S -0.00321 0.07171 -0.07822 0.40771 0.02307 12 6 H 1S -0.00428 0.03601 -0.10367 0.25302 -0.01885 13 7 C 1S -0.35218 0.34011 -0.00601 -0.07377 0.15143 14 1PX 0.24854 0.13175 0.05834 -0.04260 -0.07815 15 1PY -0.03067 -0.05520 -0.03318 -0.00488 -0.28460 16 1PZ -0.17383 -0.15567 -0.08058 0.07046 0.10169 17 8 H 1S 0.04829 -0.39967 -0.05196 0.11435 0.11027 18 9 C 1S 0.35249 -0.34022 -0.00641 0.07380 -0.15149 19 1PX -0.24868 -0.13167 0.05821 0.04263 0.07913 20 1PY -0.03164 -0.05551 0.03310 -0.00477 -0.28436 21 1PZ 0.17398 0.15573 -0.08040 -0.07045 -0.10152 22 10 H 1S -0.04835 0.39985 -0.05165 -0.11437 -0.11019 23 11 C 1S -0.21353 0.16667 0.39958 0.00834 -0.18672 24 1PX -0.23219 -0.01969 -0.04575 0.01076 0.05026 25 1PY -0.03932 0.11581 -0.14266 -0.01533 0.36992 26 1PZ 0.34126 0.15108 0.14482 0.01121 0.00764 27 12 H 1S -0.20120 -0.31401 -0.32117 0.00303 0.02478 28 13 C 1S 0.21332 -0.16691 0.39966 -0.00818 0.18647 29 1PX 0.23190 0.01927 -0.04610 -0.01078 -0.05140 30 1PY -0.03814 0.11577 0.14285 -0.01525 0.36962 31 1PZ -0.34136 -0.15140 0.14478 -0.01112 -0.00788 32 14 H 1S 0.20145 0.31434 -0.32110 -0.00316 -0.02455 33 15 H 1S -0.14875 -0.00133 -0.38463 -0.00007 -0.43410 34 16 H 1S 0.14836 0.00150 -0.38436 -0.00015 0.43438 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04522 0.10466 -0.35999 0.06498 2 1PX 0.00371 0.16448 0.05041 0.01037 3 1PY 0.03332 0.00795 0.27298 -0.01634 4 1PZ 0.00755 -0.45079 0.05122 0.00106 5 2 H 1S 0.04582 -0.42332 0.37762 -0.05692 6 3 H 1S 0.04093 0.27380 0.32918 -0.05614 7 4 C 1S -0.04516 -0.11041 -0.35836 -0.06462 8 1PX 0.00387 -0.16358 0.05402 -0.01037 9 1PY -0.03328 0.00263 -0.27284 -0.01609 10 1PZ 0.00739 0.45152 0.04374 -0.00114 11 5 H 1S 0.04096 -0.26843 0.33357 0.05579 12 6 H 1S 0.04566 0.42924 0.37081 0.05655 13 7 C 1S -0.29826 0.01273 0.01765 0.06275 14 1PX -0.06767 -0.00995 0.03872 0.19781 15 1PY -0.24350 -0.02360 0.01529 0.05235 16 1PZ 0.12832 0.01376 -0.02897 -0.26125 17 8 H 1S 0.39646 0.01055 -0.05173 -0.28369 18 9 C 1S -0.29812 -0.01253 0.01766 -0.06278 19 1PX -0.06851 0.01067 0.03838 -0.19815 20 1PY 0.24339 -0.02373 -0.01478 0.05180 21 1PZ 0.12807 -0.01422 -0.02841 0.26122 22 10 H 1S 0.39629 -0.01129 -0.05114 0.28377 23 11 C 1S 0.09243 0.00212 0.10153 -0.31177 24 1PX 0.12698 0.00423 -0.04631 0.02382 25 1PY -0.14310 0.02438 0.01110 -0.08966 26 1PZ -0.22863 0.01084 0.05683 -0.17364 27 12 H 1S 0.17202 -0.01702 -0.12816 0.38455 28 13 C 1S 0.09242 -0.00030 0.10189 0.31155 29 1PX 0.12635 -0.00504 -0.04620 -0.02330 30 1PY 0.14337 0.02428 -0.01160 -0.08962 31 1PZ -0.22870 -0.00998 0.05719 0.17357 32 14 H 1S 0.17192 0.01492 -0.12876 -0.38426 33 15 H 1S -0.19917 -0.02492 -0.06149 -0.10414 34 16 H 1S -0.19922 0.02369 -0.06167 0.10424 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX -0.01104 1.02281 3 1PY -0.05839 0.00968 1.02278 4 1PZ -0.00611 -0.03905 0.00806 1.11570 5 2 H 1S 0.55446 0.14518 -0.39598 -0.69525 0.85614 6 3 H 1S 0.55475 -0.38311 -0.39953 0.59500 -0.01060 7 4 C 1S 0.30556 0.07312 0.49443 0.03049 -0.00744 8 1PX 0.07476 0.66177 -0.04963 0.22475 -0.01684 9 1PY -0.49422 0.05389 -0.64641 0.02010 0.01200 10 1PZ 0.03004 0.22477 -0.02006 0.19353 0.00266 11 5 H 1S -0.00970 -0.01899 -0.01503 -0.01897 0.07692 12 6 H 1S -0.00745 -0.01682 -0.01205 0.00263 -0.02616 13 7 C 1S -0.00625 -0.01329 0.00010 -0.00548 0.00161 14 1PX 0.03930 0.21622 -0.02896 0.08629 -0.00248 15 1PY 0.00585 0.02360 -0.00580 0.01125 0.00098 16 1PZ 0.02946 0.17257 -0.02435 0.06741 -0.00104 17 8 H 1S 0.00346 0.00329 -0.00006 0.00160 0.00308 18 9 C 1S -0.00181 -0.00221 0.00067 0.00572 0.00072 19 1PX 0.02102 -0.00767 -0.02389 0.00272 0.02820 20 1PY -0.00425 -0.00050 0.00594 -0.00784 -0.00423 21 1PZ 0.02368 -0.01318 -0.02099 0.00325 0.02076 22 10 H 1S 0.00420 0.02527 -0.00138 0.00859 0.00670 23 11 C 1S 0.01369 0.13449 -0.01920 0.04800 0.00668 24 1PX -0.10895 -0.39996 0.08513 -0.17384 -0.01389 25 1PY 0.04801 0.14832 -0.01693 0.05765 0.00270 26 1PZ -0.06672 -0.22221 0.04959 -0.09438 -0.01079 27 12 H 1S 0.00533 0.02229 0.00139 0.01241 0.00104 28 13 C 1S -0.00427 -0.03245 0.00087 -0.01398 0.00881 29 1PX -0.00870 0.00860 0.02250 0.00301 -0.03335 30 1PY 0.00406 0.00736 0.01022 0.00281 -0.01345 31 1PZ -0.01254 -0.01820 0.01452 -0.00980 -0.01839 32 14 H 1S -0.00850 -0.05386 0.00725 -0.01925 0.00253 33 15 H 1S 0.00903 -0.00548 0.01366 -0.00214 -0.00232 34 16 H 1S -0.00498 -0.00258 -0.00105 -0.00026 0.00618 6 7 8 9 10 6 3 H 1S 0.86254 7 4 C 1S -0.00971 1.11901 8 1PX -0.01902 -0.01122 1.02288 9 1PY 0.01499 0.05836 -0.00964 1.02273 10 1PZ -0.01894 -0.00605 -0.03897 -0.00825 1.11573 11 5 H 1S -0.02605 0.55474 -0.38442 0.39769 0.59540 12 6 H 1S 0.07691 0.55445 0.14363 0.39705 -0.69495 13 7 C 1S 0.00204 -0.00181 -0.00221 -0.00069 0.00571 14 1PX -0.00863 0.02102 -0.00770 0.02388 0.00271 15 1PY -0.00213 0.00433 0.00046 0.00602 0.00784 16 1PZ -0.00717 0.02367 -0.01324 0.02094 0.00323 17 8 H 1S 0.00247 0.00421 0.02531 0.00146 0.00860 18 9 C 1S 0.00801 -0.00624 -0.01331 -0.00014 -0.00548 19 1PX 0.03163 0.03931 0.21605 0.02963 0.08624 20 1PY -0.00788 -0.00571 -0.02277 -0.00575 -0.01092 21 1PZ 0.03354 0.02948 0.17251 0.02488 0.06740 22 10 H 1S 0.00015 0.00346 0.00329 0.00007 0.00160 23 11 C 1S -0.00043 -0.00428 -0.03245 -0.00096 -0.01399 24 1PX -0.02493 -0.00868 0.00873 -0.02250 0.00307 25 1PY 0.00034 -0.00410 -0.00741 0.01012 -0.00283 26 1PZ -0.01256 -0.01257 -0.01816 -0.01459 -0.00979 27 12 H 1S 0.00612 -0.00850 -0.05382 -0.00742 -0.01923 28 13 C 1S 0.00897 0.01372 0.13449 0.01963 0.04803 29 1PX -0.03439 -0.10892 -0.39942 -0.08637 -0.17367 30 1PY -0.01423 -0.04842 -0.14965 -0.01769 -0.05820 31 1PZ -0.02080 -0.06667 -0.22180 -0.05022 -0.09420 32 14 H 1S 0.00584 0.00531 0.02224 -0.00131 0.01235 33 15 H 1S -0.00197 -0.00498 -0.00256 0.00106 -0.00023 34 16 H 1S 0.00682 0.00903 -0.00538 -0.01367 -0.00213 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01060 0.85613 13 7 C 1S 0.00802 0.00072 1.10056 14 1PX 0.03158 0.02826 0.05273 1.00950 15 1PY 0.00801 0.00435 0.02907 0.02696 0.99317 16 1PZ 0.03351 0.02081 -0.03462 -0.00518 -0.02304 17 8 H 1S 0.00014 0.00670 0.56720 0.42481 0.38069 18 9 C 1S 0.00203 0.00161 0.28491 0.01739 -0.48754 19 1PX -0.00865 -0.00246 0.01574 0.36971 -0.01181 20 1PY 0.00210 -0.00099 0.48761 0.01535 -0.64803 21 1PZ -0.00719 -0.00103 0.03080 0.24249 -0.01593 22 10 H 1S 0.00246 0.00308 -0.01954 -0.00767 0.01993 23 11 C 1S 0.00896 0.00882 -0.00277 -0.00710 0.00747 24 1PX -0.03438 -0.03344 -0.00238 0.00220 0.02562 25 1PY 0.01410 0.01336 -0.01312 -0.01880 0.01554 26 1PZ -0.02080 -0.01845 -0.00890 -0.01476 -0.00072 27 12 H 1S 0.00586 0.00253 -0.01653 -0.03884 0.01701 28 13 C 1S -0.00044 0.00668 0.29852 -0.36447 0.23827 29 1PX -0.02489 -0.01393 0.33438 0.19553 0.30712 30 1PY -0.00044 -0.00274 -0.25561 0.34461 -0.06552 31 1PZ -0.01252 -0.01083 -0.27036 0.51688 -0.17994 32 14 H 1S 0.00610 0.00104 0.00167 0.02994 -0.00602 33 15 H 1S 0.00680 0.00619 -0.01343 0.01605 -0.00249 34 16 H 1S -0.00197 -0.00233 0.04892 0.00320 -0.06704 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S -0.56424 0.86249 18 9 C 1S 0.03096 -0.01954 1.10056 19 1PX 0.24229 -0.00763 0.05283 1.00962 20 1PY 0.01711 -0.01996 -0.02891 -0.02691 0.99300 21 1PZ 0.31147 -0.01001 -0.03460 -0.00530 0.02304 22 10 H 1S -0.00999 -0.01510 0.56720 0.42634 -0.37946 23 11 C 1S -0.01580 0.03982 0.29854 -0.36372 -0.23943 24 1PX -0.02080 0.05910 0.33364 0.19723 -0.30607 25 1PY -0.00119 0.02677 0.25662 -0.34355 -0.06758 26 1PZ -0.01490 -0.01998 -0.27031 0.51650 0.18158 27 12 H 1S -0.03438 0.00759 0.00167 0.02990 0.00612 28 13 C 1S 0.25174 -0.01270 -0.00276 -0.00707 -0.00750 29 1PX 0.62780 -0.01420 -0.00244 0.00223 -0.02567 30 1PY -0.12675 0.00700 0.01311 0.01871 0.01552 31 1PZ 0.07677 0.02011 -0.00891 -0.01477 0.00067 32 14 H 1S 0.00068 0.07758 -0.01652 -0.03877 -0.01716 33 15 H 1S -0.00265 -0.01991 0.04892 0.00295 0.06705 34 16 H 1S 0.00973 -0.01274 -0.01343 0.01603 0.00255 21 22 23 24 25 21 1PZ 1.05066 22 10 H 1S -0.56391 0.86250 23 11 C 1S 0.25174 -0.01270 1.12398 24 1PX 0.62759 -0.01419 -0.03113 0.98525 25 1PY 0.12877 -0.00704 -0.03054 -0.00312 1.08814 26 1PZ 0.07725 0.02010 0.03544 -0.02447 0.04789 27 12 H 1S 0.00067 0.07759 0.55216 -0.24772 0.30632 28 13 C 1S -0.01581 0.03983 -0.03375 0.04141 -0.02938 29 1PX -0.02076 0.05912 0.04134 -0.22930 0.07178 30 1PY 0.00110 -0.02661 0.02952 -0.07263 0.02693 31 1PZ -0.01487 -0.02005 0.01849 -0.12793 0.04431 32 14 H 1S -0.03439 0.00759 0.00452 -0.00088 0.01640 33 15 H 1S 0.00969 -0.01274 0.01343 -0.01323 0.00993 34 16 H 1S -0.00266 -0.01991 0.55288 -0.07136 -0.80687 26 27 28 29 30 26 1PZ 1.07115 27 12 H 1S 0.70747 0.85078 28 13 C 1S 0.01852 0.00453 1.12398 29 1PX -0.12806 -0.00083 -0.03123 0.98514 30 1PY -0.04483 -0.01641 0.03044 0.00275 1.08812 31 1PZ -0.11515 0.00243 0.03544 -0.02430 -0.04797 32 14 H 1S 0.00241 0.04884 0.55217 -0.24622 -0.30684 33 15 H 1S -0.00218 0.00060 0.55288 -0.07404 0.80660 34 16 H 1S -0.10541 -0.00634 0.01342 -0.01321 -0.00998 31 32 33 34 31 1PZ 1.07116 32 14 H 1S 0.70777 0.85080 33 15 H 1S -0.10569 -0.00635 0.86534 34 16 H 1S -0.00218 0.00059 0.00219 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02281 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86254 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02288 9 1PY 0.00000 0.00000 0.00000 1.02273 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85613 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00950 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99317 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00962 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99300 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05066 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98525 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07115 27 12 H 1S 0.00000 0.85078 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98514 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.07116 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02281 3 1PY 1.02278 4 1PZ 1.11570 5 2 H 1S 0.85614 6 3 H 1S 0.86254 7 4 C 1S 1.11901 8 1PX 1.02288 9 1PY 1.02273 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85613 13 7 C 1S 1.10056 14 1PX 1.00950 15 1PY 0.99317 16 1PZ 1.05072 17 8 H 1S 0.86249 18 9 C 1S 1.10056 19 1PX 1.00962 20 1PY 0.99300 21 1PZ 1.05066 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98525 25 1PY 1.08814 26 1PZ 1.07115 27 12 H 1S 0.85078 28 13 C 1S 1.12398 29 1PX 0.98514 30 1PY 1.08812 31 1PZ 1.07116 32 14 H 1S 0.85080 33 15 H 1S 0.86534 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280315 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862544 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153955 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153841 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850780 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.268405 0.000000 0.000000 0.000000 14 H 0.000000 0.850801 0.000000 0.000000 15 H 0.000000 0.000000 0.865341 0.000000 16 H 0.000000 0.000000 0.000000 0.865332 Mulliken charges: 1 1 C -0.280315 2 H 0.143863 3 H 0.137456 4 C -0.280365 5 H 0.137451 6 H 0.143870 7 C -0.153955 8 H 0.137508 9 C -0.153841 10 H 0.137501 11 C -0.268513 12 H 0.149220 13 C -0.268405 14 H 0.149199 15 H 0.134659 16 H 0.134668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000956 7 C -0.016447 9 C -0.016341 11 C 0.015374 13 C 0.015453 APT charges: 1 1 C -0.280315 2 H 0.143863 3 H 0.137456 4 C -0.280365 5 H 0.137451 6 H 0.143870 7 C -0.153955 8 H 0.137508 9 C -0.153841 10 H 0.137501 11 C -0.268513 12 H 0.149220 13 C -0.268405 14 H 0.149199 15 H 0.134659 16 H 0.134668 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000956 7 C -0.016447 9 C -0.016341 11 C 0.015374 13 C 0.015453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0007 Z= 0.1479 Tot= 0.5516 N-N= 1.440468748418D+02 E-N=-2.461436649309D+02 KE=-2.102704571767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926213 -0.941256 4 O -0.805971 -0.818329 5 O -0.751847 -0.777569 6 O -0.656494 -0.680200 7 O -0.619266 -0.613091 8 O -0.588270 -0.586499 9 O -0.530482 -0.499584 10 O -0.512340 -0.489799 11 O -0.501747 -0.505150 12 O -0.462267 -0.453800 13 O -0.461055 -0.480599 14 O -0.440241 -0.447726 15 O -0.429253 -0.457700 16 O -0.327546 -0.360852 17 O -0.325338 -0.354730 18 V 0.017308 -0.260074 19 V 0.030669 -0.254558 20 V 0.098255 -0.218325 21 V 0.184948 -0.168037 22 V 0.193650 -0.188130 23 V 0.209692 -0.151710 24 V 0.210103 -0.237056 25 V 0.216288 -0.211611 26 V 0.218221 -0.178908 27 V 0.224916 -0.243691 28 V 0.229009 -0.244547 29 V 0.234950 -0.245868 30 V 0.238251 -0.189008 31 V 0.239725 -0.207085 32 V 0.244458 -0.201742 33 V 0.244614 -0.228604 34 V 0.249275 -0.209646 Total kinetic energy from orbitals=-2.102704571767D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 -0.015 60.153 -7.647 -0.012 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012908 0.000044760 -0.000010989 2 1 -0.000007373 -0.000004306 0.000000889 3 1 -0.000016069 0.000001203 -0.000006896 4 6 0.000001501 -0.000054796 -0.000010970 5 1 -0.000002778 0.000002356 -0.000004816 6 1 -0.000011952 0.000000038 0.000000054 7 6 -0.000030950 0.000074350 0.000031296 8 1 0.000004292 0.000001874 0.000004094 9 6 -0.000025906 -0.000058261 0.000019999 10 1 -0.000002706 -0.000001135 -0.000002138 11 6 0.000035046 0.000017730 -0.000007004 12 1 0.000023104 -0.000003585 0.000018307 13 6 0.000050353 -0.000022014 -0.000023067 14 1 0.000002538 0.000000714 0.000001035 15 1 -0.000001658 -0.000002518 -0.000000613 16 1 -0.000004535 0.000003588 -0.000009181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074350 RMS 0.000022416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465745 -0.700355 -0.243594 2 1 0 -1.327051 -1.242017 -1.172026 3 1 0 -2.018631 -1.247783 0.510165 4 6 0 -1.468092 0.696019 -0.243011 5 1 0 -2.022808 1.240858 0.511297 6 1 0 -1.331557 1.238934 -1.171046 7 6 0 1.234118 0.701523 -0.283166 8 1 0 1.822898 1.228173 -1.033487 9 6 0 1.236491 -0.697863 -0.282915 10 1 0 1.827417 -1.222809 -1.032745 11 6 0 0.337971 -1.404927 0.509498 12 1 0 0.051739 -1.043848 1.493236 13 6 0 0.333549 1.405904 0.509383 14 1 0 0.049290 1.044293 1.493516 15 1 0 0.230331 2.477832 0.401545 16 1 0 0.238267 -2.477216 0.402045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083799 0.000000 3 H 1.083289 1.818814 0.000000 4 C 1.396377 2.153821 2.156093 0.000000 5 H 2.156036 3.079339 2.488646 1.083300 0.000000 6 H 2.153837 2.480955 3.079335 1.083811 1.818821 7 C 3.042382 3.335717 3.874216 2.702515 3.395529 8 H 3.893369 4.005398 4.823958 3.426173 4.144390 9 C 2.702523 2.767376 3.395175 3.042905 3.874589 10 H 3.426460 3.157600 4.144066 3.894350 4.824723 11 C 2.077729 2.371995 2.361836 2.870907 3.545907 12 H 2.331806 3.007317 2.300967 2.889910 3.238492 13 C 2.870672 3.549115 3.546098 2.077485 2.362130 14 H 2.890791 3.771822 3.239890 2.332224 2.301517 15 H 3.659747 4.328838 4.353141 2.544592 2.572699 16 H 2.545140 2.540401 2.572311 3.660216 4.352985 6 7 8 9 10 6 H 0.000000 7 C 2.767640 0.000000 8 H 3.157472 1.089497 0.000000 9 C 3.336889 1.399388 2.148685 0.000000 10 H 4.007296 2.148703 2.450987 1.089498 0.000000 11 C 3.549866 2.422504 3.393969 1.391112 2.151773 12 H 3.771339 2.756800 3.831895 2.162881 3.092836 13 C 2.371560 1.391155 2.151789 2.422576 3.394103 14 H 3.007409 2.162846 3.092772 2.756856 3.831902 15 H 2.539174 2.152136 2.481377 3.400864 4.278155 16 H 4.329980 3.400826 4.278051 2.152143 2.481442 11 12 13 14 15 11 C 0.000000 12 H 1.086300 0.000000 13 C 2.810834 2.654933 0.000000 14 H 2.655241 2.088142 1.086316 0.000000 15 H 3.885750 3.691330 1.082272 1.811135 0.000000 16 H 1.082263 1.811087 3.885772 3.691618 4.955054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149485 3.9045696 2.4736058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643649560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.050544 -0.000073 0.008203 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111555340426 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-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 0.013993712 -0.008091710 0.005645647 2 1 -0.000864919 0.000314519 -0.000221937 3 1 -0.000815732 0.000323693 -0.000489650 4 6 0.013988291 0.008122974 0.005646255 5 1 -0.000799701 -0.000322008 -0.000487268 6 1 -0.000869787 -0.000322457 -0.000223335 7 6 0.002114597 -0.005616336 -0.002577682 8 1 0.000446027 0.000184025 0.000572270 9 6 0.002100165 0.005639657 -0.002590546 10 1 0.000437897 -0.000181385 0.000564932 11 6 -0.015777476 0.003661729 -0.003222731 12 1 0.001173446 -0.000424848 0.000497902 13 6 -0.015756881 -0.003714665 -0.003235987 14 1 0.001150908 0.000426073 0.000478762 15 1 -0.000257784 -0.000207121 -0.000173637 16 1 -0.000262763 0.000207861 -0.000182994 ------------------------------------------------------------------- Cartesian Forces: Max 0.015777476 RMS 0.005054484 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 = 0.000020141 at pt 45 Maximum DWI gradient std dev = 0.028447709 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450310 -0.708987 -0.237328 2 1 0 -1.338518 -1.238761 -1.176464 3 1 0 -2.030669 -1.244439 0.504690 4 6 0 -1.452663 0.704682 -0.236752 5 1 0 -2.034680 1.237521 0.505857 6 1 0 -1.343070 1.235588 -1.175521 7 6 0 1.236402 0.695391 -0.285949 8 1 0 1.829340 1.230989 -1.026091 9 6 0 1.238744 -0.691709 -0.285711 10 1 0 1.833739 -1.225579 -1.025452 11 6 0 0.320693 -1.400923 0.505706 12 1 0 0.066794 -1.048959 1.501980 13 6 0 0.316285 1.401850 0.505578 14 1 0 0.064082 1.049385 1.502105 15 1 0 0.227409 2.475566 0.399381 16 1 0 0.235259 -2.474934 0.399773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084036 0.000000 3 H 1.083566 1.818071 0.000000 4 C 1.413671 2.161725 2.164000 0.000000 5 H 2.163956 3.073568 2.481964 1.083573 0.000000 6 H 2.161731 2.474353 3.073505 1.084048 1.818065 7 C 3.032006 3.341282 3.880953 2.689531 3.408935 8 H 3.891241 4.019652 4.834325 3.416372 4.156628 9 C 2.689544 2.781184 3.408710 3.032486 3.881213 10 H 3.416575 3.175877 4.156361 3.892094 4.834919 11 C 2.041403 2.368327 2.356563 2.851246 3.536830 12 H 2.332890 3.030675 2.330697 2.899516 3.261356 13 C 2.851035 3.541251 3.537094 2.041145 2.356701 14 H 2.900152 3.791784 3.262583 2.333015 2.330817 15 H 3.655341 4.328006 4.352980 2.522565 2.580918 16 H 2.523016 2.547434 2.580611 3.655708 4.352723 6 7 8 9 10 6 H 0.000000 7 C 2.781515 0.000000 8 H 3.175930 1.089152 0.000000 9 C 3.342454 1.387101 2.143300 0.000000 10 H 4.021440 2.143315 2.456572 1.089153 0.000000 11 C 3.542008 2.420696 3.398438 1.404330 2.159746 12 H 3.791554 2.758157 3.833521 2.167242 3.088884 13 C 2.367951 1.404355 2.159755 2.420756 3.398544 14 H 3.030582 2.167206 3.088833 2.758174 3.833496 15 H 2.546421 2.157954 2.479340 3.394669 4.278892 16 H 4.329047 3.394622 4.278791 2.157953 2.479373 11 12 13 14 15 11 C 0.000000 12 H 1.086695 0.000000 13 C 2.802776 2.657354 0.000000 14 H 2.657568 2.098346 1.086694 0.000000 15 H 3.879068 3.696457 1.082609 1.810157 0.000000 16 H 1.082599 1.810151 3.879074 3.696655 4.950506 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259722 3.9383043 2.4886519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2405546909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000207 -0.000001 0.000163 Rot= 1.000000 -0.000001 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107304104556 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-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 0.029481228 -0.016208881 0.012075003 2 1 -0.001760299 0.000631701 -0.000540398 3 1 -0.001764716 0.000645245 -0.000962800 4 6 0.029449804 0.016286913 0.012064633 5 1 -0.001755297 -0.000647443 -0.000960061 6 1 -0.001762624 -0.000641331 -0.000542460 7 6 0.004053250 -0.010430692 -0.005154419 8 1 0.001043861 0.000454966 0.001255634 9 6 0.004007530 0.010452609 -0.005165739 10 1 0.001037473 -0.000449858 0.001249172 11 6 -0.032886584 0.007806245 -0.007413124 12 1 0.002363498 -0.000869902 0.001120906 13 6 -0.032869485 -0.007903103 -0.007418611 14 1 0.002350262 0.000873517 0.001116726 15 1 -0.000490441 -0.000407299 -0.000359532 16 1 -0.000497459 0.000407312 -0.000364929 ------------------------------------------------------------------- Cartesian Forces: Max 0.032886584 RMS 0.010501301 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 = 0.000013448 at pt 17 Maximum DWI gradient std dev = 0.010486774 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434701 -0.717486 -0.230896 2 1 0 -1.349396 -1.234939 -1.180264 3 1 0 -2.042103 -1.240569 0.499023 4 6 0 -1.437072 0.713223 -0.230325 5 1 0 -2.046058 1.233631 0.500202 6 1 0 -1.353963 1.231712 -1.179335 7 6 0 1.238514 0.690039 -0.288672 8 1 0 1.836287 1.234070 -1.018052 9 6 0 1.240833 -0.686346 -0.288440 10 1 0 1.840654 -1.228626 -1.017445 11 6 0 0.303314 -1.396852 0.501680 12 1 0 0.081350 -1.054270 1.509541 13 6 0 0.298915 1.397728 0.501551 14 1 0 0.078574 1.054726 1.509633 15 1 0 0.224379 2.473218 0.397151 16 1 0 0.232191 -2.472586 0.397514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084589 0.000000 3 H 1.084129 1.816557 0.000000 4 C 1.430711 2.169195 2.171477 0.000000 5 H 2.171433 3.066455 2.474204 1.084140 0.000000 6 H 2.169200 2.466656 3.066365 1.084600 1.816547 7 C 3.021679 3.346305 3.887178 2.676323 3.421436 8 H 3.889415 4.033720 4.844302 3.406857 4.168657 9 C 2.676334 2.793849 3.421247 3.022143 3.887406 10 H 3.407033 3.194209 4.168407 3.890221 4.844842 11 C 2.004720 2.363599 2.350619 2.831464 3.526896 12 H 2.332586 3.052003 2.359005 2.908053 3.283157 13 C 2.831260 3.532190 3.527177 2.004455 2.350708 14 H 2.908638 3.810146 3.284354 2.332651 2.359029 15 H 3.650696 4.326134 4.351957 2.500346 2.588838 16 H 2.500761 2.553932 2.588549 3.651028 4.351668 6 7 8 9 10 6 H 0.000000 7 C 2.794213 0.000000 8 H 3.194325 1.088714 0.000000 9 C 3.347478 1.376387 2.138901 0.000000 10 H 4.035474 2.138915 2.462699 1.088715 0.000000 11 C 3.532949 2.419580 3.403137 1.417057 2.167822 12 H 3.809972 2.759567 3.834714 2.170830 3.084024 13 C 2.363248 1.417082 2.167831 2.419641 3.403240 14 H 3.051890 2.170797 3.083977 2.759574 3.834677 15 H 2.553000 2.162996 2.477203 3.389109 4.279845 16 H 4.327143 3.389061 4.279749 2.162994 2.477236 11 12 13 14 15 11 C 0.000000 12 H 1.087389 0.000000 13 C 2.794584 2.660014 0.000000 14 H 2.660209 2.108998 1.087396 0.000000 15 H 3.872286 3.701492 1.083113 1.808589 0.000000 16 H 1.083103 1.808585 3.872287 3.701667 4.945811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372190 3.9731405 2.5035452 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3269277119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000157 0.000000 0.000164 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100387154148 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=9.22D-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=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-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 0.041964951 -0.021876975 0.017445852 2 1 -0.002316298 0.000957986 -0.000664377 3 1 -0.002376946 0.000975634 -0.001339067 4 6 0.041915875 0.021992845 0.017433139 5 1 -0.002365686 -0.000979915 -0.001337023 6 1 -0.002318422 -0.000969723 -0.000667229 7 6 0.005002633 -0.012396462 -0.006873544 8 1 0.001587515 0.000718117 0.001898914 9 6 0.004950496 0.012420500 -0.006885494 10 1 0.001581743 -0.000710799 0.001892885 11 6 -0.046265371 0.011351016 -0.011340634 12 1 0.003180933 -0.001231821 0.001424745 13 6 -0.046240624 -0.011489368 -0.011338424 14 1 0.003169087 0.001239461 0.001418457 15 1 -0.000730971 -0.000573219 -0.000531502 16 1 -0.000738914 0.000572722 -0.000536699 ------------------------------------------------------------------- Cartesian Forces: Max 0.046265371 RMS 0.014726966 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 = 0.000021086 at pt 28 Maximum DWI gradient std dev = 0.006507534 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418738 -0.725534 -0.224214 2 1 0 -1.359317 -1.230591 -1.183209 3 1 0 -2.052572 -1.236164 0.493287 4 6 0 -1.421128 0.721316 -0.223648 5 1 0 -2.056478 1.229207 0.494474 6 1 0 -1.363893 1.227314 -1.182293 7 6 0 1.240269 0.685693 -0.291195 8 1 0 1.843680 1.237483 -1.009261 9 6 0 1.242570 -0.681993 -0.290967 10 1 0 1.848025 -1.232005 -1.008678 11 6 0 0.285840 -1.392506 0.497200 12 1 0 0.095148 -1.059678 1.515833 13 6 0 0.281451 1.393329 0.497073 14 1 0 0.092325 1.060169 1.515898 15 1 0 0.220867 2.470651 0.394650 16 1 0 0.228646 -2.470022 0.394992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085488 0.000000 3 H 1.085032 1.814187 0.000000 4 C 1.446852 2.175895 2.178174 0.000000 5 H 2.178127 3.057983 2.465374 1.085045 0.000000 6 H 2.175900 2.457909 3.057870 1.085500 1.814174 7 C 3.011041 3.350475 3.892524 2.662492 3.432379 8 H 3.887558 4.047325 4.853592 3.397439 4.180015 9 C 2.662502 2.804795 3.432218 3.011494 3.892727 10 H 3.397594 3.212088 4.179782 3.888329 4.854089 11 C 1.967455 2.357230 2.343636 2.810979 3.515656 12 H 2.330508 3.070751 2.385256 2.914932 3.303281 13 C 2.810779 3.521424 3.515951 1.967185 2.343684 14 H 2.915483 3.826229 3.304461 2.330533 2.385212 15 H 3.645120 4.322709 4.349566 2.477623 2.595660 16 H 2.478009 2.559011 2.595384 3.645423 4.349251 6 7 8 9 10 6 H 0.000000 7 C 2.805185 0.000000 8 H 3.212253 1.088208 0.000000 9 C 3.351651 1.367688 2.135805 0.000000 10 H 4.049051 2.135818 2.469492 1.088209 0.000000 11 C 3.522183 2.418969 3.407805 1.428765 2.175742 12 H 3.826097 2.760973 3.835416 2.173419 3.078218 13 C 2.356902 1.428792 2.175751 2.419032 3.407906 14 H 3.070626 2.173383 3.078168 2.760970 3.835366 15 H 2.558144 2.166942 2.474913 3.384244 4.280962 16 H 4.323691 3.384195 4.280871 2.166941 2.474948 11 12 13 14 15 11 C 0.000000 12 H 1.088462 0.000000 13 C 2.785839 2.662673 0.000000 14 H 2.662858 2.119850 1.088472 0.000000 15 H 3.865064 3.706222 1.083874 1.806427 0.000000 16 H 1.083863 1.806426 3.865061 3.706382 4.940680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498855 4.0103992 2.5189022 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345057652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916148759546E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.14D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 0.050527737 -0.024399307 0.021337615 2 1 -0.002450982 0.001245920 -0.000576359 3 1 -0.002535335 0.001268404 -0.001561937 4 6 0.050469684 0.024540397 0.021320776 5 1 -0.002522965 -0.001272676 -0.001559888 6 1 -0.002452659 -0.001258699 -0.000579456 7 6 0.004828725 -0.011835019 -0.007520199 8 1 0.001977389 0.000931148 0.002429549 9 6 0.004779224 0.011858537 -0.007532305 10 1 0.001972582 -0.000922384 0.002423855 11 6 -0.054814835 0.014158487 -0.014761918 12 1 0.003512441 -0.001453782 0.001373830 13 6 -0.054780460 -0.014322461 -0.014755659 14 1 0.003500829 0.001462793 0.001367725 15 1 -0.001001440 -0.000721854 -0.000700293 16 1 -0.001009934 0.000720497 -0.000705336 ------------------------------------------------------------------- Cartesian Forces: Max 0.054814835 RMS 0.017433974 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 = 0.000018832 at pt 45 Maximum DWI gradient std dev = 0.004532942 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04506 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402443 -0.733055 -0.217284 2 1 0 -1.368007 -1.225764 -1.185205 3 1 0 -2.061766 -1.231272 0.487625 4 6 0 -1.404851 0.728882 -0.216723 5 1 0 -2.065627 1.224299 0.488819 6 1 0 -1.372588 1.222441 -1.184301 7 6 0 1.241634 0.682275 -0.293496 8 1 0 1.851390 1.241196 -0.999727 9 6 0 1.243922 -0.678568 -0.293272 10 1 0 1.855720 -1.235685 -0.999163 11 6 0 0.268324 -1.387875 0.492245 12 1 0 0.107897 -1.065074 1.520739 13 6 0 0.263946 1.388646 0.492120 14 1 0 0.105032 1.065598 1.520783 15 1 0 0.216723 2.467843 0.391813 16 1 0 0.224471 -2.467221 0.392137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086655 0.000000 3 H 1.086197 1.810992 0.000000 4 C 1.461940 2.181733 2.183998 0.000000 5 H 2.183949 3.048253 2.455575 1.086211 0.000000 6 H 2.181738 2.448210 3.048116 1.086668 1.810978 7 C 3.000019 3.353504 3.896700 2.648009 3.441480 8 H 3.885527 4.060150 4.861904 3.388019 4.190356 9 C 2.648016 2.813741 3.441345 3.000462 3.896881 10 H 3.388156 3.229106 4.190138 3.886266 4.862363 11 C 1.929684 2.348978 2.335351 2.789769 3.502969 12 H 2.326389 3.086462 2.408814 2.919840 3.321189 13 C 2.789574 3.508822 3.503274 1.929413 2.335366 14 H 2.920362 3.839604 3.322355 2.326382 2.408713 15 H 3.638468 4.317533 4.345589 2.454344 2.600949 16 H 2.454704 2.562266 2.600686 3.638747 4.345253 6 7 8 9 10 6 H 0.000000 7 C 2.814155 0.000000 8 H 3.229312 1.087638 0.000000 9 C 3.354682 1.360845 2.133914 0.000000 10 H 4.061850 2.133926 2.476884 1.087639 0.000000 11 C 3.509580 2.418728 3.412345 1.439426 2.183412 12 H 3.839506 2.762253 3.835545 2.174989 3.071466 13 C 2.348671 1.439454 2.183422 2.418794 3.412445 14 H 3.086331 2.174951 3.071412 2.762242 3.835484 15 H 2.561459 2.169872 2.472486 3.379997 4.282201 16 H 4.318491 3.379947 4.282115 2.169873 2.472524 11 12 13 14 15 11 C 0.000000 12 H 1.089833 0.000000 13 C 2.776525 2.665174 0.000000 14 H 2.665349 2.130675 1.089844 0.000000 15 H 3.857371 3.710502 1.084877 1.803701 0.000000 16 H 1.084865 1.803704 3.857365 3.710650 4.935071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643404 4.0503909 2.5348818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670445798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817386822400E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.055862715 -0.024644274 0.023964786 2 1 -0.002277583 0.001471214 -0.000364783 3 1 -0.002365244 0.001496648 -0.001641018 4 6 0.055801395 0.024800462 0.023943424 5 1 -0.002352363 -0.001499953 -0.001639055 6 1 -0.002278573 -0.001483968 -0.000367992 7 6 0.003939528 -0.010021246 -0.007425656 8 1 0.002221166 0.001089614 0.002846524 9 6 0.003896566 0.010042186 -0.007437610 10 1 0.002217345 -0.001079979 0.002841219 11 6 -0.059536233 0.016246064 -0.017606905 12 1 0.003473163 -0.001552897 0.001109787 13 6 -0.059492336 -0.016423449 -0.017597373 14 1 0.003461819 0.001561884 0.001104177 15 1 -0.001281319 -0.000846612 -0.000862345 16 1 -0.001290046 0.000844307 -0.000867181 ------------------------------------------------------------------- Cartesian Forces: Max 0.059536233 RMS 0.018977003 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 = 0.000014011 at pt 45 Maximum DWI gradient std dev = 0.003306027 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30631 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385865 -0.740018 -0.210121 2 1 0 -1.375278 -1.220524 -1.186236 3 1 0 -2.069491 -1.225965 0.482182 4 6 0 -1.388290 0.735891 -0.209568 5 1 0 -2.073308 1.218983 0.483383 6 1 0 -1.379862 1.217158 -1.185344 7 6 0 1.242608 0.679648 -0.295575 8 1 0 1.859312 1.245167 -0.989452 9 6 0 1.244884 -0.675934 -0.295354 10 1 0 1.863630 -1.239622 -0.988905 11 6 0 0.250818 -1.382988 0.486825 12 1 0 0.119383 -1.070369 1.524238 13 6 0 0.246454 1.383707 0.486703 14 1 0 0.116481 1.070923 1.524263 15 1 0 0.211865 2.464802 0.388592 16 1 0 0.219582 -2.464189 0.388900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088025 0.000000 3 H 1.087554 1.807092 0.000000 4 C 1.475912 2.186690 2.188935 0.000000 5 H 2.188883 3.037444 2.444951 1.087569 0.000000 6 H 2.186695 2.437686 3.037282 1.088038 1.807075 7 C 2.988582 3.355184 3.899522 2.632905 3.448616 8 H 3.883232 4.071969 4.869055 3.378536 4.199455 9 C 2.632909 2.820549 3.448504 2.989016 3.899684 10 H 3.378657 3.244970 4.199253 3.883942 4.869481 11 C 1.891526 2.338742 2.325621 2.767903 3.488814 12 H 2.320108 3.098907 2.429251 2.922625 3.336526 13 C 2.767713 3.494390 3.489128 1.891256 2.325605 14 H 2.923121 3.850049 3.337679 2.320075 2.429100 15 H 3.630712 4.310537 4.339943 2.430519 2.604431 16 H 2.430854 2.563462 2.604181 3.630969 4.339588 6 7 8 9 10 6 H 0.000000 7 C 2.820985 0.000000 8 H 3.245213 1.087015 0.000000 9 C 3.356363 1.355584 2.133055 0.000000 10 H 4.073646 2.133066 2.484793 1.087016 0.000000 11 C 3.495142 2.418731 3.416700 1.449101 2.190775 12 H 3.849980 2.763315 3.835061 2.175602 3.063810 13 C 2.338457 1.449131 2.190784 2.418800 3.416801 14 H 3.098773 2.175562 3.063753 2.763297 3.834992 15 H 2.562710 2.171933 2.469938 3.376260 4.283524 16 H 4.311471 3.376211 4.283444 2.171935 2.469981 11 12 13 14 15 11 C 0.000000 12 H 1.091435 0.000000 13 C 2.766698 2.667417 0.000000 14 H 2.667584 2.141294 1.091447 0.000000 15 H 3.849240 3.714254 1.086089 1.800485 0.000000 16 H 1.086077 1.800491 3.849232 3.714391 4.928997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807644 4.0932132 2.5515502 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7262719878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712950305229E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-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 0.058716167 -0.023535247 0.025581125 2 1 -0.001921256 0.001630372 -0.000107462 3 1 -0.002003258 0.001654572 -0.001606638 4 6 0.058654617 0.023698674 0.025555330 5 1 -0.001990405 -0.001656459 -0.001604864 6 1 -0.001921467 -0.001642375 -0.000110738 7 6 0.002731639 -0.007922232 -0.006931122 8 1 0.002349044 0.001197217 0.003166922 9 6 0.002695848 0.007939644 -0.006942840 10 1 0.002346110 -0.001187147 0.003162039 11 6 -0.061497705 0.017625822 -0.019822650 12 1 0.003197478 -0.001563640 0.000751613 13 6 -0.061444986 -0.017807752 -0.019810238 14 1 0.003186583 0.001571783 0.000746647 15 1 -0.001544850 -0.000938897 -0.001011264 16 1 -0.001553559 0.000935664 -0.001015862 ------------------------------------------------------------------- Cartesian Forces: Max 0.061497705 RMS 0.019694885 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 = 0.000010193 at pt 45 Maximum DWI gradient std dev = 0.002477199 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56757 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369060 -0.746424 -0.202749 2 1 0 -1.381046 -1.214932 -1.186352 3 1 0 -2.075664 -1.220321 0.477083 4 6 0 -1.371503 0.742344 -0.202204 5 1 0 -2.079438 1.213334 0.478288 6 1 0 -1.385629 1.211528 -1.185471 7 6 0 1.243204 0.677654 -0.297443 8 1 0 1.867371 1.249356 -0.978421 9 6 0 1.245471 -0.673936 -0.297226 10 1 0 1.871681 -1.243776 -0.977890 11 6 0 0.233371 -1.377890 0.480964 12 1 0 0.129491 -1.075512 1.526384 13 6 0 0.229024 1.378557 0.480846 14 1 0 0.126553 1.076092 1.526393 15 1 0 0.206263 2.461558 0.384953 16 1 0 0.213951 -2.460958 0.385246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089549 0.000000 3 H 1.089054 1.802647 0.000000 4 C 1.488771 2.190791 2.193018 0.000000 5 H 2.192966 3.025765 2.433658 1.089069 0.000000 6 H 2.190797 2.426464 3.025578 1.089563 1.802628 7 C 2.976725 3.355402 3.900908 2.617241 3.453789 8 H 3.880631 4.082666 4.874969 3.368959 4.207208 9 C 2.617241 2.825209 3.453697 2.977152 3.901054 10 H 3.369066 3.259527 4.207021 3.881315 4.875365 11 C 1.853105 2.326551 2.314409 2.745493 3.473260 12 H 2.311678 3.108069 2.446367 2.923286 3.349132 13 C 2.745309 3.478226 3.473582 1.852839 2.314368 14 H 2.923758 3.857542 3.350272 2.311624 2.446171 15 H 3.621904 4.301758 4.332656 2.406199 2.605993 16 H 2.406509 2.562521 2.605753 3.622141 4.332287 6 7 8 9 10 6 H 0.000000 7 C 2.825664 0.000000 8 H 3.259802 1.086351 0.000000 9 C 3.356581 1.351592 2.133036 0.000000 10 H 4.084320 2.133046 2.493136 1.086352 0.000000 11 C 3.478973 2.418872 3.420845 1.457901 2.197794 12 H 3.857499 2.764108 3.833965 2.175368 3.055311 13 C 2.326288 1.457931 2.197803 2.418944 3.420945 14 H 3.107932 2.175326 3.055252 2.764084 3.833887 15 H 2.561821 2.173299 2.467287 3.372928 4.284911 16 H 4.302668 3.372878 4.284835 2.173303 2.467334 11 12 13 14 15 11 C 0.000000 12 H 1.093218 0.000000 13 C 2.756450 2.669366 0.000000 14 H 2.669524 2.151606 1.093231 0.000000 15 H 3.840744 3.717476 1.087476 1.796874 0.000000 16 H 1.087463 1.796883 3.840734 3.717603 4.922522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991954 4.1388223 2.5689073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9123597203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000027 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606637187286E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059580606 -0.021665790 0.026351934 2 1 -0.001477702 0.001728391 0.000144915 3 1 -0.001550842 0.001745318 -0.001488935 4 6 0.059520215 0.021830180 0.026322105 5 1 -0.001538459 -0.001745689 -0.001487452 6 1 -0.001477160 -0.001739257 0.000141616 7 6 0.001451945 -0.006009395 -0.006249721 8 1 0.002388316 0.001259290 0.003405726 9 6 0.001422365 0.006023068 -0.006261190 10 1 0.002386134 -0.001249130 0.003401264 11 6 -0.061391014 0.018313379 -0.021376870 12 1 0.002788415 -0.001516861 0.000375956 13 6 -0.061330496 -0.018493201 -0.021361814 14 1 0.002778157 0.001523722 0.000371732 15 1 -0.001771001 -0.000993496 -0.001142468 16 1 -0.001779479 0.000989470 -0.001146797 ------------------------------------------------------------------- Cartesian Forces: Max 0.061391014 RMS 0.019788570 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= -0.0038959992 Current lowest Hessian eigenvalue = 0.0003054514 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007938 at pt 45 Maximum DWI gradient std dev = 0.001968218 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82883 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352087 -0.752294 -0.195191 2 1 0 -1.385308 -1.209033 -1.185639 3 1 0 -2.080289 -1.214406 0.472422 4 6 0 -1.354547 0.748260 -0.194655 5 1 0 -2.084022 1.207419 0.473632 6 1 0 -1.389888 1.205595 -1.184770 7 6 0 1.243445 0.676148 -0.299121 8 1 0 1.875529 1.253733 -0.966595 9 6 0 1.245703 -0.672426 -0.298907 10 1 0 1.879832 -1.248118 -0.966079 11 6 0 0.216026 -1.372638 0.474697 12 1 0 0.138189 -1.080494 1.527280 13 6 0 0.211697 1.373255 0.474583 14 1 0 0.135218 1.081094 1.527276 15 1 0 0.199921 2.458157 0.380866 16 1 0 0.207581 -2.457572 0.381145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091193 0.000000 3 H 1.090658 1.797831 0.000000 4 C 1.500555 2.194081 2.196303 0.000000 5 H 2.196253 3.013407 2.421828 1.090673 0.000000 6 H 2.194088 2.414632 3.013194 1.091207 1.797810 7 C 2.964461 3.354125 3.900856 2.601091 3.457084 8 H 3.877720 4.092218 4.879649 3.359284 4.213602 9 C 2.601086 2.827801 3.457010 2.964881 3.900988 10 H 3.359377 3.272747 4.213429 3.878380 4.880017 11 C 1.814540 2.312520 2.301761 2.722671 3.456431 12 H 2.301206 3.114080 2.460143 2.921928 3.359009 13 C 2.722494 3.460487 3.456760 1.814282 2.301701 14 H 2.922376 3.862200 3.360135 2.301136 2.459908 15 H 3.612142 4.291291 4.323825 2.381459 2.605638 16 H 2.381744 2.559483 2.605407 3.612360 4.323442 6 7 8 9 10 6 H 0.000000 7 C 2.828273 0.000000 8 H 3.273052 1.085660 0.000000 9 C 3.355303 1.348576 2.133677 0.000000 10 H 4.093850 2.133687 2.501855 1.085660 0.000000 11 C 3.461224 2.419071 3.424777 1.465945 2.204448 12 H 3.862180 2.764620 3.832281 2.174412 3.046023 13 C 2.312279 1.465975 2.204455 2.419147 3.424877 14 H 3.113943 2.174368 3.045961 2.764590 3.832196 15 H 2.558832 2.174140 2.464539 3.369912 4.286355 16 H 4.292177 3.369862 4.286284 2.174146 2.464591 11 12 13 14 15 11 C 0.000000 12 H 1.095144 0.000000 13 C 2.745896 2.671040 0.000000 14 H 2.671190 2.161590 1.095157 0.000000 15 H 3.831978 3.720232 1.089006 1.792971 0.000000 16 H 1.088992 1.792982 3.831968 3.720350 4.915735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195705 4.1870960 2.5869076 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1244894056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501399173482E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.058723871 -0.019358879 0.026361249 2 1 -0.001014683 0.001772643 0.000362321 3 1 -0.001077356 0.001775017 -0.001313417 4 6 0.058665250 0.019518738 0.026328000 5 1 -0.001065791 -0.001773988 -0.001312299 6 1 -0.001013476 -0.001782138 0.000358969 7 6 0.000235793 -0.004439080 -0.005493978 8 1 0.002359551 0.001280870 0.003571680 9 6 0.000210988 0.004449203 -0.005505224 10 1 0.002357959 -0.001270883 0.003567634 11 6 -0.059590034 0.018320283 -0.022243104 12 1 0.002318446 -0.001436669 0.000028584 13 6 -0.059523028 -0.018492558 -0.022225620 14 1 0.002308992 0.001442079 0.000025145 15 1 -0.001944207 -0.001007254 -0.001252951 16 1 -0.001952275 0.001002618 -0.001256988 ------------------------------------------------------------------- Cartesian Forces: Max 0.059590034 RMS 0.019355493 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661228 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09010 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334996 -0.757647 -0.187467 2 1 0 -1.388122 -1.202844 -1.184202 3 1 0 -2.083429 -1.208263 0.468273 4 6 0 -1.337474 0.753660 -0.186940 5 1 0 -2.087122 1.201281 0.469486 6 1 0 -1.392698 1.199375 -1.183345 7 6 0 1.243350 0.675005 -0.300631 8 1 0 1.883786 1.258282 -0.953889 9 6 0 1.245602 -0.671281 -0.300420 10 1 0 1.888085 -1.252633 -0.953386 11 6 0 0.198817 -1.367294 0.468052 12 1 0 0.145511 -1.085346 1.527048 13 6 0 0.194508 1.367861 0.467945 14 1 0 0.142509 1.085963 1.527033 15 1 0 0.192852 2.454655 0.376283 16 1 0 0.200485 -2.454086 0.376547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092933 0.000000 3 H 1.092337 1.792806 0.000000 4 C 1.511309 2.196589 2.198839 0.000000 5 H 2.198791 3.000517 2.409547 1.092352 0.000000 6 H 2.196597 2.402224 3.000278 1.092947 1.792785 7 C 2.951808 3.351367 3.899406 2.584524 3.458626 8 H 3.874524 4.100679 4.883153 3.349533 4.218692 9 C 2.584513 2.828451 3.458566 2.952222 3.899525 10 H 3.349611 3.284705 4.218530 3.875161 4.883495 11 C 1.775939 2.296816 2.287780 2.699565 3.438473 12 H 2.288854 3.117165 2.470686 2.918723 3.366267 13 C 2.699396 3.441342 3.438810 1.775693 2.287704 14 H 2.919149 3.864229 3.367379 2.288772 2.470417 15 H 3.601530 4.279240 4.313570 2.356375 2.603443 16 H 2.356633 2.554451 2.603219 3.601732 4.313177 6 7 8 9 10 6 H 0.000000 7 C 2.828939 0.000000 8 H 3.285037 1.084950 0.000000 9 C 3.352542 1.346288 2.134834 0.000000 10 H 4.102287 2.134844 2.510918 1.084951 0.000000 11 C 3.442066 2.419278 3.428511 1.473343 2.210714 12 H 3.864229 2.764868 3.830045 2.172853 3.035968 13 C 2.296599 1.473373 2.210719 2.419356 3.428610 14 H 3.117029 2.172808 3.035904 2.764834 3.829953 15 H 2.553847 2.174606 2.461691 3.367148 4.287868 16 H 4.280102 3.367098 4.287801 2.174614 2.461748 11 12 13 14 15 11 C 0.000000 12 H 1.097182 0.000000 13 C 2.735159 2.672513 0.000000 14 H 2.672654 2.171310 1.097196 0.000000 15 H 3.823055 3.722648 1.090653 1.788877 0.000000 16 H 1.090639 1.788889 3.823045 3.722758 4.908747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417722 4.2378870 2.6054792 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3613642715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399823500075E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-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 0.056251775 -0.016769781 0.025633980 2 1 -0.000579413 0.001769737 0.000527889 3 1 -0.000629419 0.001749874 -0.001100525 4 6 0.056195376 0.016920118 0.025598111 5 1 -0.000618940 -0.001747702 -0.001099816 6 1 -0.000577659 -0.001777868 0.000524513 7 6 -0.000842336 -0.003216481 -0.004717193 8 1 0.002277216 0.001265359 0.003667558 9 6 -0.000863798 0.003223470 -0.004728232 10 1 0.002276044 -0.001255765 0.003663915 11 6 -0.056257253 0.017643295 -0.022387218 12 1 0.001837815 -0.001341274 -0.000263890 13 6 -0.056185461 -0.017803201 -0.022367608 14 1 0.001829297 0.001345239 -0.000266536 15 1 -0.002052872 -0.000977883 -0.001340611 16 1 -0.002060371 0.000972862 -0.001344338 ------------------------------------------------------------------- Cartesian Forces: Max 0.056257253 RMS 0.018428904 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 = 0.001489287 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35138 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317833 -0.762497 -0.179589 2 1 0 -1.389585 -1.196343 -1.182146 3 1 0 -2.085174 -1.201907 0.464689 4 6 0 -1.320328 0.758555 -0.179074 5 1 0 -2.088831 1.194934 0.465904 6 1 0 -1.394154 1.192846 -1.181302 7 6 0 1.242936 0.674129 -0.301990 8 1 0 1.892192 1.263007 -0.940147 9 6 0 1.245181 -0.670404 -0.301783 10 1 0 1.896487 -1.257322 -0.939656 11 6 0 0.181781 -1.361926 0.461052 12 1 0 0.151537 -1.090151 1.525810 13 6 0 0.177496 1.362446 0.460951 14 1 0 0.148505 1.090781 1.525785 15 1 0 0.185056 2.451115 0.371120 16 1 0 0.192662 -2.450565 0.371371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094756 0.000000 3 H 1.094070 1.787720 0.000000 4 C 1.521054 2.198312 2.200644 0.000000 5 H 2.200599 2.987176 2.396844 1.094085 0.000000 6 H 2.198322 2.389194 2.986911 1.094769 1.787699 7 C 2.938778 3.347165 3.896618 2.567598 3.458550 8 H 3.871095 4.108166 4.885571 3.339759 4.222577 9 C 2.567578 2.827304 3.458503 2.939187 3.896725 10 H 3.339821 3.295571 4.222426 3.871710 4.885889 11 C 1.737406 2.279630 2.272599 2.676291 3.419537 12 H 2.274817 3.117589 2.478173 2.913886 3.371092 13 C 2.676132 3.420952 3.419882 1.737179 2.272514 14 H 2.914290 3.863878 3.372190 2.274729 2.477875 15 H 3.590161 4.265687 4.302008 2.331020 2.599526 16 H 2.331250 2.547547 2.599307 3.590346 4.301606 6 7 8 9 10 6 H 0.000000 7 C 2.827809 0.000000 8 H 3.295929 1.084230 0.000000 9 C 3.348335 1.344535 2.136401 0.000000 10 H 4.109748 2.136410 2.520332 1.084230 0.000000 11 C 3.421660 2.419463 3.432074 1.480182 2.216561 12 H 3.863896 2.764903 3.827293 2.170792 3.025114 13 C 2.279439 1.480210 2.216562 2.419544 3.432173 14 H 3.117456 2.170747 3.025050 2.764864 3.827196 15 H 2.546990 2.174825 2.458726 3.364601 4.289479 16 H 4.266524 3.364551 4.289417 2.174835 2.458788 11 12 13 14 15 11 C 0.000000 12 H 1.099311 0.000000 13 C 2.724375 2.673916 0.000000 14 H 2.674048 2.180934 1.099324 0.000000 15 H 3.814103 3.724916 1.092395 1.784684 0.000000 16 H 1.092381 1.784698 3.814093 3.725017 4.901686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656578 4.2910552 2.6245343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215330046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304428803050E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-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 0.052154975 -0.013958538 0.024153122 2 1 -0.000205047 0.001723756 0.000632454 3 1 -0.000238905 0.001674291 -0.000866063 4 6 0.052101575 0.014094491 0.024115700 5 1 -0.000229707 -0.001671317 -0.000865779 6 1 -0.000202869 -0.001730613 0.000629080 7 6 -0.001735499 -0.002288939 -0.003939516 8 1 0.002150939 0.001213791 0.003690360 9 6 -0.001754834 0.002293347 -0.003950360 10 1 0.002150011 -0.001204775 0.003687106 11 6 -0.051419569 0.016259351 -0.021761117 12 1 0.001381721 -0.001244382 -0.000486215 13 6 -0.051345326 -0.016402334 -0.021739912 14 1 0.001374229 0.001247035 -0.000488097 15 1 -0.002087460 -0.000903157 -0.001403682 16 1 -0.002094235 0.000897992 -0.001407080 ------------------------------------------------------------------- Cartesian Forces: Max 0.052154975 RMS 0.017002380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431272 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61266 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300643 -0.766829 -0.171562 2 1 0 -1.389814 -1.189459 -1.179571 3 1 0 -2.085629 -1.195317 0.461728 4 6 0 -1.303155 0.762931 -0.171061 5 1 0 -2.089250 1.188356 0.462943 6 1 0 -1.394373 1.185936 -1.178741 7 6 0 1.242206 0.673447 -0.303215 8 1 0 1.900864 1.267932 -0.925098 9 6 0 1.244445 -0.669720 -0.303012 10 1 0 1.905155 -1.262211 -0.924620 11 6 0 0.164962 -1.356620 0.453701 12 1 0 0.156382 -1.095063 1.523670 13 6 0 0.160702 1.357094 0.453607 14 1 0 0.153321 1.095702 1.523639 15 1 0 0.176497 2.447617 0.365226 16 1 0 0.184077 -2.447088 0.365465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096654 0.000000 3 H 1.095838 1.782710 0.000000 4 C 1.529763 2.199189 2.201686 0.000000 5 H 2.201647 2.973394 2.383676 1.095852 0.000000 6 H 2.199201 2.375400 2.973102 1.096665 1.782691 7 C 2.925373 3.341549 3.892544 2.550360 3.456983 8 H 3.867520 4.114862 4.887024 3.330066 4.225400 9 C 2.550329 2.824500 3.456945 2.925776 3.892641 10 H 3.330111 3.305618 4.225256 3.868114 4.887319 11 C 1.699060 2.261161 2.256379 2.652960 3.399774 12 H 2.259308 3.115630 2.482818 2.907663 3.373724 13 C 2.652813 3.399457 3.400128 1.698858 2.256290 14 H 2.908048 3.861421 3.374807 2.259218 2.482496 15 H 3.578093 4.250653 4.289230 2.305459 2.594012 16 H 2.305658 2.538877 2.593793 3.578260 4.288820 6 7 8 9 10 6 H 0.000000 7 C 2.825020 0.000000 8 H 3.306002 1.083504 0.000000 9 C 3.342712 1.343169 2.138311 0.000000 10 H 4.116417 2.138321 2.530146 1.083503 0.000000 11 C 3.400145 2.419618 3.435508 1.486515 2.221925 12 H 3.861454 2.764806 3.824059 2.168309 3.013348 13 C 2.260999 1.486541 2.221923 2.419700 3.435605 14 H 3.115503 2.168263 3.013284 2.764764 3.823957 15 H 2.538367 2.174909 2.455613 3.362268 4.291245 16 H 4.251463 3.362218 4.291187 2.174920 2.455680 11 12 13 14 15 11 C 0.000000 12 H 1.101508 0.000000 13 C 2.713718 2.675468 0.000000 14 H 2.675591 2.190767 1.101521 0.000000 15 H 3.805283 3.727329 1.094212 1.780486 0.000000 16 H 1.094199 1.780499 3.805275 3.727422 4.894711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910730 4.3464875 2.6439661 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9035477598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000178 0.000000 0.000292 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217843378216E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.046341779 -0.010937660 0.021871941 2 1 0.000084102 0.001634702 0.000671235 3 1 0.000071376 0.001549483 -0.000622111 4 6 0.046292945 0.011054433 0.021834456 5 1 0.000079155 -0.001546112 -0.000622246 6 1 0.000086574 -0.001640458 0.000667922 7 6 -0.002402825 -0.001589920 -0.003161409 8 1 0.001986080 0.001123746 0.003630434 9 6 -0.002421004 0.001592430 -0.003172045 10 1 0.001985215 -0.001115486 0.003627546 11 6 -0.045019385 0.014125752 -0.020302305 12 1 0.000975481 -0.001156572 -0.000629212 13 6 -0.044946019 -0.014247414 -0.020280433 14 1 0.000969060 0.001158128 -0.000630386 15 1 -0.002038327 -0.000780523 -0.001440177 16 1 -0.002044207 0.000775472 -0.001443211 ------------------------------------------------------------------- Cartesian Forces: Max 0.046341779 RMS 0.015044969 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 = 0.000007281 at pt 19 Maximum DWI gradient std dev = 0.001508889 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87393 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283484 -0.770584 -0.163376 2 1 0 -1.388938 -1.182048 -1.176564 3 1 0 -2.084891 -1.188425 0.459472 4 6 0 -1.286015 0.766728 -0.162888 5 1 0 -2.088478 1.181480 0.460685 6 1 0 -1.393486 1.178500 -1.175749 7 6 0 1.241145 0.672905 -0.304313 8 1 0 1.910034 1.273108 -0.908265 9 6 0 1.243377 -0.669177 -0.304114 10 1 0 1.914321 -1.267349 -0.907800 11 6 0 0.148428 -1.351506 0.445971 12 1 0 0.160194 -1.100361 1.520707 13 6 0 0.144197 1.351936 0.445887 14 1 0 0.157106 1.101005 1.520672 15 1 0 0.167073 2.444275 0.358313 16 1 0 0.174627 -2.443770 0.358538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098624 0.000000 3 H 1.097626 1.777921 0.000000 4 C 1.537314 2.199059 2.201854 0.000000 5 H 2.201822 2.959089 2.369908 1.097639 0.000000 6 H 2.199075 2.360553 2.958771 1.098633 1.777904 7 C 2.911576 3.334518 3.887214 2.532852 3.454021 8 H 3.863948 4.121043 4.887665 3.320653 4.227354 9 C 2.532808 2.820157 3.453990 2.911974 3.887301 10 H 3.320677 3.315272 4.227216 3.864519 4.887936 11 C 1.661068 2.241614 2.239306 2.629687 3.379347 12 H 2.242564 3.111552 2.484831 2.900351 3.374459 13 C 2.629556 3.376970 3.379711 1.660897 2.239221 14 H 2.900717 3.857157 3.375527 2.242479 2.484491 15 H 3.565332 4.234057 4.275288 2.279754 2.587014 16 H 2.279919 2.528481 2.586793 3.565481 4.274870 6 7 8 9 10 6 H 0.000000 7 C 2.820693 0.000000 8 H 3.315681 1.082781 0.000000 9 C 3.335672 1.342084 2.140538 0.000000 10 H 4.122567 2.140548 2.540461 1.082780 0.000000 11 C 3.377633 2.419751 3.438868 1.492352 2.226692 12 H 3.857202 2.764711 3.820367 2.165451 3.000415 13 C 2.241484 1.492374 2.226684 2.419834 3.438962 14 H 3.111435 2.165406 3.000352 2.764665 3.820259 15 H 2.528019 2.174962 2.452299 3.360183 4.293259 16 H 4.234838 3.360133 4.293205 2.174974 2.452369 11 12 13 14 15 11 C 0.000000 12 H 1.103753 0.000000 13 C 2.703445 2.677547 0.000000 14 H 2.677661 2.201368 1.103764 0.000000 15 H 3.796839 3.730369 1.096083 1.776387 0.000000 16 H 1.096071 1.776399 3.796833 3.730454 4.888051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178384 4.4041016 2.6636247 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2058807275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000216 0.000000 0.000339 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142904104165E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038669339 -0.007713065 0.018726310 2 1 0.000268020 0.001496530 0.000642214 3 1 0.000283536 0.001371849 -0.000378250 4 6 0.038627850 0.007805954 0.018690867 5 1 0.000289811 -0.001368527 -0.000378773 6 1 0.000270661 -0.001501391 0.000639071 7 6 -0.002792133 -0.001056465 -0.002368362 8 1 0.001783300 0.000987588 0.003468335 9 6 -0.002809845 0.001057901 -0.002378763 10 1 0.001782309 -0.000980269 0.003465780 11 6 -0.036960503 0.011187063 -0.017939097 12 1 0.000638304 -0.001086518 -0.000686922 13 6 -0.036892823 -0.011283241 -0.017918084 14 1 0.000632938 0.001087259 -0.000687484 15 1 -0.001892993 -0.000607283 -0.001447116 16 1 -0.001897771 0.000602615 -0.001449726 ------------------------------------------------------------------- Cartesian Forces: Max 0.038669339 RMS 0.012514814 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 = 0.000007990 at pt 19 Maximum DWI gradient std dev = 0.001812942 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13520 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266468 -0.773610 -0.154992 2 1 0 -1.387121 -1.173845 -1.173193 3 1 0 -2.083038 -1.181101 0.458093 4 6 0 -1.269017 0.769794 -0.154522 5 1 0 -2.086593 1.174173 0.459302 6 1 0 -1.391653 1.170270 -1.172397 7 6 0 1.239714 0.672464 -0.305266 8 1 0 1.920178 1.278611 -0.888748 9 6 0 1.241937 -0.668737 -0.305072 10 1 0 1.924458 -1.272811 -0.888296 11 6 0 0.132315 -1.346824 0.437776 12 1 0 0.163176 -1.106612 1.516947 13 6 0 0.128115 1.347213 0.437701 14 1 0 0.160058 1.107259 1.516909 15 1 0 0.156557 2.441300 0.349771 16 1 0 0.164086 -2.440820 0.349982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100672 0.000000 3 H 1.099413 1.773541 0.000000 4 C 1.543406 2.197583 2.200890 0.000000 5 H 2.200868 2.944060 2.355277 1.099423 0.000000 6 H 2.197602 2.344120 2.943715 1.100677 1.773527 7 C 2.897355 3.326021 3.880606 2.515141 3.449724 8 H 3.860663 4.127187 4.887729 3.311940 4.228753 9 C 2.515079 2.814376 3.449695 2.897745 3.880682 10 H 3.311940 3.325284 4.228616 3.861210 4.887973 11 C 1.623743 2.221222 2.221635 2.606649 3.358488 12 H 2.224894 3.105607 2.484390 2.892384 3.373730 13 C 2.606537 3.353603 3.358866 1.623613 2.221562 14 H 2.892732 3.851473 3.374783 2.224819 2.484039 15 H 3.551820 4.215641 4.260200 2.253997 2.578628 16 H 2.254124 2.516253 2.578400 3.551950 4.259775 6 7 8 9 10 6 H 0.000000 7 C 2.814928 0.000000 8 H 3.325720 1.082078 0.000000 9 C 3.327160 1.341203 2.143093 0.000000 10 H 4.128674 2.143103 2.551425 1.082077 0.000000 11 C 3.354236 2.419912 3.442242 1.497628 2.230633 12 H 3.851526 2.764871 3.816243 2.162224 2.985788 13 C 2.221130 1.497645 2.230619 2.419993 3.442331 14 H 3.105502 2.162181 2.985727 2.764821 3.816130 15 H 2.515842 2.175105 2.448700 3.358451 4.295684 16 H 4.216389 3.358402 4.295634 2.175118 2.448772 11 12 13 14 15 11 C 0.000000 12 H 1.106013 0.000000 13 C 2.694041 2.680906 0.000000 14 H 2.681011 2.213873 1.106023 0.000000 15 H 3.789224 3.734973 1.097983 1.772537 0.000000 16 H 1.097972 1.772546 3.789219 3.735050 4.882125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456630 4.4638064 2.6832215 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5261767679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826516840806E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=4.75D-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 0.029000019 -0.004345697 0.014658229 2 1 0.000326183 0.001293413 0.000546591 3 1 0.000381721 0.001130426 -0.000143549 4 6 0.028970200 0.004410373 0.014627762 5 1 0.000386453 -0.001127614 -0.000144389 6 1 0.000328870 -0.001297580 0.000543796 7 6 -0.002815954 -0.000633613 -0.001528046 8 1 0.001535394 0.000788497 0.003167002 9 6 -0.002833509 0.000635008 -0.001538148 10 1 0.001534061 -0.000782325 0.003164732 11 6 -0.027184351 0.007399387 -0.014610091 12 1 0.000385881 -0.001042016 -0.000655732 13 6 -0.027129187 -0.007466533 -0.014592285 14 1 0.000381484 0.001042284 -0.000655838 15 1 -0.001631923 -0.000382191 -0.001418972 16 1 -0.001635339 0.000378181 -0.001421064 ------------------------------------------------------------------- Cartesian Forces: Max 0.029000019 RMS 0.009383949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002624021 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39642 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249931 -0.775544 -0.146325 2 1 0 -1.384702 -1.164353 -1.169484 3 1 0 -2.080123 -1.173133 0.458047 4 6 0 -1.252495 0.771763 -0.145873 5 1 0 -2.083644 1.166223 0.459247 6 1 0 -1.389213 1.160747 -1.168709 7 6 0 1.237839 0.672105 -0.305968 8 1 0 1.932403 1.284491 -0.864642 9 6 0 1.240050 -0.668376 -0.305781 10 1 0 1.936670 -1.278642 -0.864208 11 6 0 0.116979 -1.343177 0.428862 12 1 0 0.165683 -1.115255 1.512299 13 6 0 0.112811 1.343529 0.428798 14 1 0 0.162533 1.115904 1.512259 15 1 0 0.144487 2.439190 0.338066 16 1 0 0.151995 -2.438740 0.338262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102810 0.000000 3 H 1.101163 1.769899 0.000000 4 C 1.547310 2.194039 2.198251 0.000000 5 H 2.198240 2.927947 2.339359 1.101171 0.000000 6 H 2.194059 2.325105 2.927573 1.102812 1.769889 7 C 2.882737 3.316016 3.872660 2.497465 3.444120 8 H 3.858364 4.134362 4.887718 3.305011 4.230284 9 C 2.497381 2.807365 3.444090 2.883115 3.872720 10 H 3.304979 3.337330 4.230144 3.858879 4.887927 11 C 1.587919 2.200393 2.203866 2.584327 3.337777 12 H 2.206897 3.098074 2.481621 2.884718 3.372467 13 C 2.584241 3.329643 3.338173 1.587836 2.203811 14 H 2.885053 3.845160 3.373508 2.206839 2.481265 15 H 3.537450 4.194837 4.244074 2.228468 2.568988 16 H 2.228551 2.501758 2.568747 3.537557 4.243640 6 7 8 9 10 6 H 0.000000 7 C 2.807935 0.000000 8 H 3.337799 1.081458 0.000000 9 C 3.317131 1.340482 2.146012 0.000000 10 H 4.135800 2.146022 2.563136 1.081456 0.000000 11 C 3.330237 2.420261 3.445802 1.502113 2.233265 12 H 3.845216 2.765912 3.811814 2.158559 2.968312 13 C 2.200344 1.502125 2.233246 2.420337 3.445882 14 H 3.097986 2.158517 2.968252 2.765857 3.811694 15 H 2.501405 2.175498 2.444684 3.357344 4.298798 16 H 4.195544 3.357297 4.298753 2.175510 2.444755 11 12 13 14 15 11 C 0.000000 12 H 1.108222 0.000000 13 C 2.686708 2.687450 0.000000 14 H 2.687546 2.231161 1.108230 0.000000 15 H 3.783556 3.743441 1.099868 1.769221 0.000000 16 H 1.099861 1.769227 3.783555 3.743511 4.877936 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6736949 4.5251703 2.7019110 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8571879311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000333 0.000000 0.000500 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400628542994E-02 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 0.017394656 -0.001112588 0.009696730 2 1 0.000231277 0.000991781 0.000394133 3 1 0.000351208 0.000802877 0.000069447 4 6 0.017381915 0.001145964 0.009675051 5 1 0.000354405 -0.000801003 0.000068415 6 1 0.000233865 -0.000995379 0.000391985 7 6 -0.002299632 -0.000273980 -0.000576550 8 1 0.001214900 0.000491111 0.002652464 9 6 -0.002316697 0.000276737 -0.000586196 10 1 0.001213007 -0.000486393 0.002650380 11 6 -0.015902529 0.002827542 -0.010341291 12 1 0.000230311 -0.001029536 -0.000538278 13 6 -0.015868794 -0.002863824 -0.010329911 14 1 0.000226677 0.001029725 -0.000538144 15 1 -0.001221427 -0.000113155 -0.001343413 16 1 -0.001223143 0.000110119 -0.001344821 ------------------------------------------------------------------- Cartesian Forces: Max 0.017394656 RMS 0.005722359 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 = 0.005008794 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65735 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235556 -0.775524 -0.137261 2 1 0 -1.383338 -1.152905 -1.165246 3 1 0 -2.076276 -1.164552 0.460970 4 6 0 -1.238126 0.771765 -0.136829 5 1 0 -2.079759 1.157660 0.462154 6 1 0 -1.387813 1.149249 -1.164499 7 6 0 1.235605 0.671836 -0.305784 8 1 0 1.949761 1.290115 -0.831753 9 6 0 1.237794 -0.668101 -0.305609 10 1 0 1.953995 -1.284199 -0.831348 11 6 0 0.103883 -1.342749 0.418441 12 1 0 0.168663 -1.131339 1.506332 13 6 0 0.099741 1.343074 0.418387 14 1 0 0.165460 1.131994 1.506292 15 1 0 0.130325 2.439705 0.318117 16 1 0 0.137822 -2.439290 0.318299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104993 0.000000 3 H 1.102739 1.767733 0.000000 4 C 1.547291 2.187026 2.192985 0.000000 5 H 2.192984 2.910695 2.322215 1.102744 0.000000 6 H 2.187042 2.302159 2.910293 1.104991 1.767727 7 C 2.868778 3.305635 3.863779 2.481507 3.437644 8 H 3.859459 4.145975 4.889324 3.303668 4.234238 9 C 2.481399 2.800776 3.437610 2.869125 3.863809 10 H 3.303596 3.356564 4.234086 3.859920 4.889479 11 C 1.557127 2.180810 2.187843 2.565245 3.319978 12 H 2.190852 3.089742 2.476617 2.881118 3.374200 13 C 2.565194 3.307163 3.320399 1.557095 2.187811 14 H 2.881447 3.841440 3.375234 2.190814 2.476266 15 H 3.522882 4.171138 4.228494 2.204916 2.559073 16 H 2.204953 2.483872 2.558816 3.522960 4.228050 6 7 8 9 10 6 H 0.000000 7 C 2.801364 0.000000 8 H 3.357076 1.081171 0.000000 9 C 3.306700 1.339939 2.149031 0.000000 10 H 4.147330 2.149041 2.574317 1.081168 0.000000 11 C 3.307705 2.421539 3.449960 1.505042 2.233454 12 H 3.841489 2.770121 3.808200 2.154242 2.945425 13 C 2.180806 1.505048 2.233433 2.421602 3.450023 14 H 3.089673 2.154199 2.945367 2.770060 3.808072 15 H 2.483580 2.176295 2.440104 3.357675 4.302849 16 H 4.171794 3.357634 4.302813 2.176306 2.440166 11 12 13 14 15 11 C 0.000000 12 H 1.110134 0.000000 13 C 2.685826 2.703904 0.000000 14 H 2.703991 2.263336 1.110140 0.000000 15 H 3.783877 3.763733 1.101631 1.767230 0.000000 16 H 1.101627 1.767232 3.783879 3.763796 4.879000 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972785 4.5840924 2.7155741 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1559185099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165697185628E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.005274401 0.000925576 0.004434941 2 1 -0.000045756 0.000539818 0.000229265 3 1 0.000193454 0.000369500 0.000235284 4 6 0.005280227 -0.000921678 0.004425159 5 1 0.000195193 -0.000368737 0.000234275 6 1 -0.000043527 -0.000542759 0.000228162 7 6 -0.000898632 0.000048566 0.000587659 8 1 0.000733506 0.000039859 0.001788311 9 6 -0.000913242 -0.000042589 0.000578938 10 1 0.000731023 -0.000037213 0.001786195 11 6 -0.004789887 -0.001782038 -0.005702567 12 1 0.000160133 -0.001036107 -0.000375069 13 6 -0.004784581 0.001772876 -0.005700114 14 1 0.000156893 0.001036596 -0.000374940 15 1 -0.000624696 0.000131096 -0.001187521 16 1 -0.000624508 -0.000132765 -0.001187977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702567 RMS 0.002193175 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 = 0.000006314 at pt 33 Maximum DWI gradient std dev = 0.014452563 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91528 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230774 -0.773785 -0.129284 2 1 0 -1.390828 -1.143418 -1.159736 3 1 0 -2.072851 -1.158945 0.471000 4 6 0 -1.233323 0.770015 -0.128870 5 1 0 -2.076294 1.152067 0.472152 6 1 0 -1.395244 1.139676 -1.159015 7 6 0 1.235372 0.671716 -0.302023 8 1 0 1.972593 1.290454 -0.795140 9 6 0 1.237527 -0.667963 -0.301871 10 1 0 1.976752 -1.284451 -0.794797 11 6 0 0.098348 -1.350820 0.406076 12 1 0 0.172885 -1.164996 1.498727 13 6 0 0.094198 1.351136 0.406023 14 1 0 0.169577 1.165674 1.498684 15 1 0 0.119227 2.446686 0.281341 16 1 0 0.126755 -2.446301 0.281524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106380 0.000000 3 H 1.103533 1.767681 0.000000 4 C 1.543802 2.179155 2.187587 0.000000 5 H 2.187587 2.898650 2.311015 1.103536 0.000000 6 H 2.179158 2.283098 2.898234 1.106376 1.767679 7 C 2.863772 3.305649 3.859175 2.476711 3.434708 8 H 3.868592 4.167645 4.895741 3.315519 4.244840 9 C 2.476589 2.805395 3.434675 2.864054 3.859149 10 H 3.315404 3.390231 4.244676 3.868962 4.895811 11 C 1.544715 2.170813 2.180628 2.560753 3.316305 12 H 2.184885 3.084330 2.469735 2.893226 3.388428 13 C 2.560740 3.298439 3.316750 1.544708 2.180605 14 H 2.893573 3.851489 3.389465 2.184859 2.469391 15 H 3.516042 4.152809 4.223950 2.192919 2.555927 16 H 2.192933 2.465318 2.555671 3.516095 4.223508 6 7 8 9 10 6 H 0.000000 7 C 2.805987 0.000000 8 H 3.390791 1.081432 0.000000 9 C 3.306621 1.339681 2.149194 0.000000 10 H 4.168861 2.149200 2.574908 1.081428 0.000000 11 C 3.298924 2.425877 3.454279 1.505062 2.230449 12 H 3.851511 2.783000 3.811824 2.150036 2.920352 13 C 2.170829 1.505064 2.230435 2.425917 3.454315 14 H 3.084268 2.149991 2.920285 2.782938 3.811699 15 H 2.465061 2.176376 2.435292 3.360323 4.304632 16 H 4.153417 3.360297 4.304609 2.176385 2.435334 11 12 13 14 15 11 C 0.000000 12 H 1.110843 0.000000 13 C 2.701959 2.744287 0.000000 14 H 2.744378 2.330672 1.110850 0.000000 15 H 3.799612 3.811713 1.102907 1.767895 0.000000 16 H 1.102905 1.767896 3.799616 3.811782 4.892993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963386 4.6134810 2.7083881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165992716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000491 0.000000 0.000345 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588661410148E-03 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=5.37D-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 -0.000131510 0.000304613 0.001847486 2 1 -0.000302563 0.000148912 0.000178235 3 1 0.000075582 0.000070670 0.000304832 4 6 -0.000124020 -0.000311121 0.001843659 5 1 0.000076357 -0.000070304 0.000303968 6 1 -0.000301042 -0.000151074 0.000177786 7 6 0.000624389 0.000150902 0.001534052 8 1 0.000261040 -0.000239678 0.000837784 9 6 0.000615579 -0.000143219 0.001527119 10 1 0.000259229 0.000240285 0.000835682 11 6 -0.000436675 -0.003137883 -0.003417393 12 1 0.000070405 -0.000932585 -0.000337004 13 6 -0.000443829 0.003137851 -0.003417823 14 1 0.000067366 0.000933232 -0.000337035 15 1 -0.000155443 0.000055106 -0.000940800 16 1 -0.000154866 -0.000055706 -0.000940548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417823 RMS 0.001135797 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 = 0.000000295 at pt 82 Maximum DWI gradient std dev = 0.029664298 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 = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16560 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232590 -0.773293 -0.123139 2 1 0 -1.406613 -1.139520 -1.152991 3 1 0 -2.069848 -1.156783 0.485601 4 6 0 -1.235117 0.769499 -0.122738 5 1 0 -2.073261 1.149923 0.486712 6 1 0 -1.410971 1.135686 -1.152289 7 6 0 1.238194 0.671611 -0.295406 8 1 0 1.990195 1.286544 -0.770998 9 6 0 1.240322 -0.667835 -0.295280 10 1 0 1.994284 -1.280474 -0.770721 11 6 0 0.097141 -1.361620 0.393636 12 1 0 0.175100 -1.203354 1.490364 13 6 0 0.092963 1.361935 0.393584 14 1 0 0.171666 1.204061 1.490322 15 1 0 0.114828 2.454654 0.240660 16 1 0 0.122397 -2.454283 0.240856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106798 0.000000 3 H 1.103915 1.767813 0.000000 4 C 1.542795 2.176049 2.185730 0.000000 5 H 2.185727 2.893889 2.306709 1.103919 0.000000 6 H 2.176045 2.275211 2.893479 1.106794 1.767811 7 C 2.867438 3.318230 3.859551 2.481262 3.436018 8 H 3.879304 4.191659 4.902330 3.330197 4.255840 9 C 2.481139 2.822130 3.435996 2.867664 3.859480 10 H 3.330062 3.425215 4.255680 3.879601 4.902335 11 C 1.543169 2.168561 2.178590 2.565779 3.320716 12 H 2.184019 3.081107 2.459982 2.912553 3.405930 13 C 2.565794 3.301197 3.321169 1.543168 2.178566 14 H 2.912923 3.869165 3.406968 2.183997 2.459647 15 H 3.516749 4.144289 4.227917 2.189556 2.559413 16 H 2.189569 2.451384 2.559168 3.516791 4.227489 6 7 8 9 10 6 H 0.000000 7 C 2.822709 0.000000 8 H 3.425795 1.081590 0.000000 9 C 3.319112 1.339448 2.146676 0.000000 10 H 4.192754 2.146680 2.567021 1.081587 0.000000 11 C 3.301640 2.431216 3.457282 1.504262 2.227435 12 H 3.869153 2.799042 3.822031 2.147091 2.903082 13 C 2.168578 1.504263 2.227425 2.431241 3.457305 14 H 3.081040 2.147046 2.903001 2.798998 3.821932 15 H 2.451131 2.174525 2.430007 3.362128 4.301910 16 H 4.144871 3.362112 4.301896 2.174533 2.430037 11 12 13 14 15 11 C 0.000000 12 H 1.110828 0.000000 13 C 2.723559 2.791126 0.000000 14 H 2.791235 2.407417 1.110834 0.000000 15 H 3.819380 3.866059 1.103584 1.768861 0.000000 16 H 1.103581 1.768862 3.819387 3.866144 4.908943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809771 4.6164891 2.6887362 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1096149425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137378147457E-03 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 -0.000517845 -0.000004381 0.001324223 2 1 -0.000316197 0.000063991 0.000180885 3 1 0.000087048 0.000042854 0.000276185 4 6 -0.000513616 -0.000000514 0.001321225 5 1 0.000087428 -0.000042362 0.000275411 6 1 -0.000315107 -0.000065665 0.000180425 7 6 0.000773427 0.000066206 0.001580752 8 1 0.000217902 -0.000129283 0.000457974 9 6 0.000768826 -0.000060888 0.001575493 10 1 0.000216973 0.000129859 0.000456569 11 6 -0.000189300 -0.002408792 -0.002751010 12 1 0.000015100 -0.000741714 -0.000326677 13 6 -0.000195788 0.002408985 -0.002750556 14 1 0.000012519 0.000742190 -0.000326861 15 1 -0.000065720 -0.000061941 -0.000737134 16 1 -0.000065650 0.000061454 -0.000736905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751010 RMS 0.000917771 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 = 0.025168097 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42622 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235352 -0.773108 -0.117101 2 1 0 -1.425285 -1.136992 -1.145210 3 1 0 -2.066171 -1.154728 0.502236 4 6 0 -1.237862 0.769294 -0.116715 5 1 0 -2.069561 1.147891 0.503300 6 1 0 -1.429588 1.133064 -1.144527 7 6 0 1.242022 0.671470 -0.287950 8 1 0 2.006456 1.282685 -0.749436 9 6 0 1.244132 -0.667673 -0.287847 10 1 0 2.010493 -1.276554 -0.749216 11 6 0 0.096170 -1.371889 0.380592 12 1 0 0.176201 -1.241879 1.480903 13 6 0 0.091962 1.372204 0.380542 14 1 0 0.172634 1.242609 1.480861 15 1 0 0.111549 2.461155 0.199056 16 1 0 0.119153 -2.460798 0.199266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107020 0.000000 3 H 1.104296 1.767803 0.000000 4 C 1.542405 2.174134 2.184275 0.000000 5 H 2.184271 2.890219 2.302621 1.104299 0.000000 6 H 2.174126 2.270060 2.889820 1.107016 1.767800 7 C 2.872869 3.334659 3.860509 2.487712 3.437970 8 H 3.890431 4.217620 4.908559 3.345071 4.266314 9 C 2.487592 2.842730 3.437958 2.873056 3.860407 10 H 3.344928 3.461337 4.266165 3.890677 4.908520 11 C 1.542462 2.167503 2.176620 2.571307 3.324867 12 H 2.183081 3.077698 2.448186 2.932025 3.422010 13 C 2.571338 3.305453 3.325317 1.542464 2.176596 14 H 2.932410 3.887427 3.423036 2.183065 2.447864 15 H 3.517749 4.137097 4.231902 2.187010 2.564073 16 H 2.187023 2.438312 2.563835 3.517788 4.231494 6 7 8 9 10 6 H 0.000000 7 C 2.843288 0.000000 8 H 3.461918 1.082087 0.000000 9 C 3.335465 1.339145 2.144318 0.000000 10 H 4.218612 2.144321 2.559243 1.082085 0.000000 11 C 3.305860 2.436235 3.460191 1.503512 2.224902 12 H 3.887389 2.815266 3.833754 2.144450 2.887778 13 C 2.167519 1.503511 2.224893 2.436254 3.460207 14 H 3.077625 2.144408 2.887687 2.815247 3.833687 15 H 2.438062 2.172122 2.424685 3.362942 4.298334 16 H 4.137659 3.362933 4.298327 2.172132 2.424710 11 12 13 14 15 11 C 0.000000 12 H 1.110852 0.000000 13 C 2.744096 2.837485 0.000000 14 H 2.837612 2.484491 1.110858 0.000000 15 H 3.837371 3.919154 1.104145 1.769635 0.000000 16 H 1.104142 1.769636 3.837383 3.919257 4.921959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664869 4.6144432 2.6679729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9859133156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715008856929E-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 -0.000456519 -0.000028809 0.001010323 2 1 -0.000256400 0.000045766 0.000171563 3 1 0.000091034 0.000038449 0.000214199 4 6 -0.000453994 0.000025806 0.001007906 5 1 0.000091170 -0.000037909 0.000213589 6 1 -0.000255593 -0.000046977 0.000171101 7 6 0.000646281 0.000061826 0.001282291 8 1 0.000156545 -0.000088122 0.000345243 9 6 0.000644082 -0.000058327 0.001278712 10 1 0.000156074 0.000088538 0.000344362 11 6 -0.000133520 -0.001727148 -0.002149468 12 1 0.000000971 -0.000566550 -0.000314867 13 6 -0.000138646 0.001727086 -0.002148812 14 1 -0.000001077 0.000566797 -0.000315058 15 1 -0.000045071 -0.000124280 -0.000555580 16 1 -0.000045335 0.000123854 -0.000555503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149468 RMS 0.000705815 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 = 0.032998634 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 = 4.68748 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238305 -0.772919 -0.111035 2 1 0 -1.444711 -1.134805 -1.136852 3 1 0 -2.062031 -1.152669 0.519482 4 6 0 -1.240800 0.769089 -0.110663 5 1 0 -2.065405 1.145860 0.520496 6 1 0 -1.448962 1.130787 -1.136189 7 6 0 1.246097 0.671318 -0.280314 8 1 0 2.022377 1.279160 -0.727516 9 6 0 1.248195 -0.667502 -0.280231 10 1 0 2.026378 -1.272971 -0.727342 11 6 0 0.095203 -1.381488 0.367286 12 1 0 0.177040 -1.279945 1.470525 13 6 0 0.090965 1.381801 0.367241 14 1 0 0.173338 1.280690 1.470484 15 1 0 0.108432 2.466217 0.157419 16 1 0 0.116061 -2.465876 0.157635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107189 0.000000 3 H 1.104666 1.767723 0.000000 4 C 1.542009 2.172431 2.182809 0.000000 5 H 2.182805 2.886780 2.298532 1.104668 0.000000 6 H 2.172421 2.265596 2.886394 1.107186 1.767720 7 C 2.878667 3.352042 3.861387 2.494593 3.439844 8 H 3.901683 4.244465 4.914386 3.359912 4.276128 9 C 2.494478 2.864248 3.439844 2.878826 3.861268 10 H 3.359768 3.497891 4.275995 3.901891 4.914319 11 C 1.541879 2.166707 2.174668 2.576494 3.328542 12 H 2.182111 3.074014 2.436006 2.951096 3.437389 13 C 2.576533 3.309668 3.328980 1.541884 2.174646 14 H 2.951482 3.905241 3.438389 2.182098 2.435698 15 H 3.518205 4.129740 4.235368 2.184615 2.569190 16 H 2.184627 2.425583 2.568955 3.518245 4.234985 6 7 8 9 10 6 H 0.000000 7 C 2.864782 0.000000 8 H 3.498461 1.082624 0.000000 9 C 3.352785 1.338822 2.142176 0.000000 10 H 4.245373 2.142179 2.552134 1.082622 0.000000 11 C 3.310047 2.440892 3.462896 1.502812 2.222481 12 H 3.905185 2.831209 3.845215 2.141869 2.872406 13 C 2.166722 1.502812 2.222472 2.440910 3.462910 14 H 3.073935 2.141831 2.872309 2.831214 3.845177 15 H 2.425340 2.169690 2.419794 3.363152 4.294513 16 H 4.130286 3.363148 4.294512 2.169701 2.419817 11 12 13 14 15 11 C 0.000000 12 H 1.110921 0.000000 13 C 2.763292 2.882626 0.000000 14 H 2.882767 2.560638 1.110925 0.000000 15 H 3.853447 3.970225 1.104667 1.770262 0.000000 16 H 1.104665 1.770263 3.853463 3.970341 4.932099 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537294 4.6108873 2.6478014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8653324138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115075454335E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-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 -0.000331411 -0.000039857 0.000745229 2 1 -0.000185629 0.000035999 0.000150687 3 1 0.000084739 0.000031363 0.000149900 4 6 -0.000329973 0.000038104 0.000743418 5 1 0.000084734 -0.000030860 0.000149484 6 1 -0.000185057 -0.000036810 0.000150264 7 6 0.000469150 0.000069325 0.000960153 8 1 0.000090985 -0.000069798 0.000268870 9 6 0.000468247 -0.000067044 0.000958014 10 1 0.000090743 0.000070020 0.000268343 11 6 -0.000089517 -0.001209787 -0.001583345 12 1 -0.000004661 -0.000418206 -0.000293837 13 6 -0.000093259 0.001209579 -0.001582766 14 1 -0.000006189 0.000418268 -0.000293969 15 1 -0.000031224 -0.000160843 -0.000395207 16 1 -0.000031679 0.000160547 -0.000395238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583345 RMS 0.000516613 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 = 0.045007248 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94879 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241215 -0.772727 -0.104928 2 1 0 -1.464222 -1.132738 -1.128098 3 1 0 -2.057502 -1.150659 0.536869 4 6 0 -1.243699 0.768884 -0.104572 5 1 0 -2.060862 1.143882 0.537835 6 1 0 -1.468424 1.128633 -1.127455 7 6 0 1.250135 0.671162 -0.272587 8 1 0 2.037842 1.275849 -0.705117 9 6 0 1.252225 -0.667329 -0.272519 10 1 0 2.041816 -1.269604 -0.704977 11 6 0 0.094242 -1.390665 0.353839 12 1 0 0.177783 -1.317979 1.459327 13 6 0 0.089973 1.390973 0.353798 14 1 0 0.173946 1.318732 1.459287 15 1 0 0.105417 2.470081 0.115683 16 1 0 0.113065 -2.469754 0.115898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107347 0.000000 3 H 1.105016 1.767602 0.000000 4 C 1.541613 2.170807 2.181369 0.000000 5 H 2.181365 2.883454 2.294544 1.105018 0.000000 6 H 2.170796 2.261375 2.883082 1.107344 1.767599 7 C 2.884397 3.369523 3.861957 2.501396 3.441359 8 H 3.912685 4.271376 4.919585 3.374341 4.285058 9 C 2.501288 2.885777 3.441368 2.884536 3.861827 10 H 3.374202 3.534128 4.284943 3.912866 4.919498 11 C 1.541350 2.165981 2.172810 2.581448 3.332004 12 H 2.181227 3.070060 2.423928 2.970082 3.452744 13 C 2.581489 3.313707 3.332425 1.541355 2.172790 14 H 2.970463 3.922736 3.453710 2.181216 2.423637 15 H 3.518222 4.122021 4.238558 2.182360 2.574836 16 H 2.182371 2.413084 2.574604 3.518266 4.238202 6 7 8 9 10 6 H 0.000000 7 C 2.886285 0.000000 8 H 3.534678 1.083149 0.000000 9 C 3.370212 1.338492 2.140158 0.000000 10 H 4.272214 2.140161 2.545456 1.083147 0.000000 11 C 3.314064 2.445327 3.465439 1.502154 2.220088 12 H 3.922672 2.847129 3.856499 2.139407 2.856776 13 C 2.165995 1.502153 2.220079 2.445345 3.465453 14 H 3.069976 2.139372 2.856675 2.847152 3.856482 15 H 2.412851 2.167312 2.415403 3.362917 4.290497 16 H 4.122551 3.362916 4.290499 2.167324 2.415425 11 12 13 14 15 11 C 0.000000 12 H 1.111021 0.000000 13 C 2.781641 2.927171 0.000000 14 H 2.927319 2.636714 1.111025 0.000000 15 H 3.868100 4.019952 1.105174 1.770754 0.000000 16 H 1.105172 1.770756 3.868119 4.020078 4.939841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416984 4.6071171 2.6284207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7492337991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146016041882E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.000200392 -0.000050944 0.000508349 2 1 -0.000118300 0.000028512 0.000126799 3 1 0.000074986 0.000024570 0.000090876 4 6 -0.000199661 0.000049972 0.000507182 5 1 0.000074910 -0.000024146 0.000090643 6 1 -0.000117927 -0.000028993 0.000126443 7 6 0.000290678 0.000077998 0.000667101 8 1 0.000031833 -0.000056929 0.000197251 9 6 0.000290437 -0.000076620 0.000665996 10 1 0.000031706 0.000056973 0.000196963 11 6 -0.000048638 -0.000808674 -0.001063009 12 1 -0.000008940 -0.000290633 -0.000272675 13 6 -0.000051139 0.000808476 -0.001062600 14 1 -0.000009995 0.000290590 -0.000272731 15 1 -0.000019491 -0.000186946 -0.000253262 16 1 -0.000020068 0.000186793 -0.000253328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063009 RMS 0.000351642 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 = 0.065982446 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21011 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243952 -0.772546 -0.098794 2 1 0 -1.483518 -1.130719 -1.119033 3 1 0 -2.052592 -1.148694 0.554203 4 6 0 -1.246426 0.768694 -0.098451 5 1 0 -2.055940 1.141947 0.555126 6 1 0 -1.487676 1.126534 -1.118408 7 6 0 1.253984 0.671005 -0.264773 8 1 0 2.052646 1.272666 -0.682468 9 6 0 1.256069 -0.667157 -0.264717 10 1 0 2.056599 -1.266367 -0.682354 11 6 0 0.093299 -1.399592 0.340315 12 1 0 0.178448 -1.356315 1.447334 13 6 0 0.089000 1.399897 0.340279 14 1 0 0.174477 1.357069 1.447293 15 1 0 0.102516 2.472875 0.073747 16 1 0 0.110177 -2.472564 0.073957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107505 0.000000 3 H 1.105346 1.767452 0.000000 4 C 1.541242 2.169232 2.179962 0.000000 5 H 2.179959 2.880188 2.290644 1.105348 0.000000 6 H 2.169220 2.257256 2.879829 1.107503 1.767448 7 C 2.889822 3.386721 3.862054 2.507839 3.442327 8 H 3.923152 4.297824 4.923952 3.388058 4.292924 9 C 2.507737 2.906903 3.442346 2.889947 3.861917 10 H 3.387926 3.569526 4.292827 3.923313 4.923851 11 C 1.540858 2.165258 2.171070 2.586280 3.335385 12 H 2.180487 3.065822 2.412121 2.989210 3.468406 13 C 2.586321 3.317592 3.335789 1.540864 2.171051 14 H 2.989580 3.940059 3.469336 2.180476 2.411846 15 H 3.517884 4.113893 4.241590 2.180259 2.581090 16 H 2.180269 2.400758 2.580860 3.517932 4.241259 6 7 8 9 10 6 H 0.000000 7 C 2.907387 0.000000 8 H 3.570053 1.083663 0.000000 9 C 3.387367 1.338163 2.138214 0.000000 10 H 4.298605 2.138218 2.539036 1.083661 0.000000 11 C 3.317931 2.449632 3.467865 1.501520 2.217690 12 H 3.939992 2.863235 3.867843 2.137130 2.840971 13 C 2.165271 1.501519 2.217680 2.449649 3.467879 14 H 3.065733 2.137099 2.840867 2.863270 3.867842 15 H 2.400537 2.164997 2.411508 3.362297 4.286264 16 H 4.114410 3.362299 4.286270 2.165009 2.411529 11 12 13 14 15 11 C 0.000000 12 H 1.111132 0.000000 13 C 2.799492 2.971578 0.000000 14 H 2.971729 2.713387 1.111136 0.000000 15 H 3.881642 4.068808 1.105669 1.771110 0.000000 16 H 1.105667 1.771113 3.881666 4.068941 4.945445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296746 4.6038807 2.6098899 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6377868629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165835855648E-02 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000086917 -0.000060800 0.000298912 2 1 -0.000058898 0.000022198 0.000102995 3 1 0.000063759 0.000018614 0.000039229 4 6 -0.000086678 0.000060330 0.000298373 5 1 0.000063663 -0.000018292 0.000039155 6 1 -0.000058694 -0.000022411 0.000102735 7 6 0.000135190 0.000085955 0.000406347 8 1 -0.000016654 -0.000045969 0.000131124 9 6 0.000135265 -0.000085291 0.000405878 10 1 -0.000016734 0.000045869 0.000130984 11 6 -0.000013057 -0.000482972 -0.000597923 12 1 -0.000012625 -0.000177407 -0.000252971 13 6 -0.000014489 0.000482895 -0.000597725 14 1 -0.000013265 0.000177329 -0.000252978 15 1 -0.000009606 -0.000206400 -0.000127041 16 1 -0.000010261 0.000206354 -0.000127093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597923 RMS 0.000211762 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 = 0.109082481 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47143 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246475 -0.772383 -0.092639 2 1 0 -1.502501 -1.128728 -1.109690 3 1 0 -2.047303 -1.146767 0.571427 4 6 0 -1.248941 0.768522 -0.092303 5 1 0 -2.050637 1.140046 0.572325 6 1 0 -1.506631 1.124472 -1.109070 7 6 0 1.257595 0.670849 -0.256873 8 1 0 2.066729 1.269578 -0.659672 9 6 0 1.259677 -0.666988 -0.256825 10 1 0 2.070666 -1.263232 -0.659574 11 6 0 0.092378 -1.408325 0.326739 12 1 0 0.179025 -1.395020 1.434520 13 6 0 0.088051 1.408625 0.326704 14 1 0 0.174925 1.395779 1.434476 15 1 0 0.099738 2.474620 0.031597 16 1 0 0.107410 -2.474324 0.031806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107666 0.000000 3 H 1.105654 1.767283 0.000000 4 C 1.540906 2.167700 2.178589 0.000000 5 H 2.178586 2.876971 2.286816 1.105656 0.000000 6 H 2.167688 2.253204 2.876617 1.107665 1.767279 7 C 2.894868 3.403513 3.861627 2.513832 3.442690 8 H 3.932996 4.323632 4.927432 3.400976 4.299686 9 C 2.513735 2.927492 3.442718 2.894982 3.861482 10 H 3.400849 3.603917 4.299604 3.933143 4.927318 11 C 1.540399 2.164519 2.169452 2.591022 3.338716 12 H 2.179895 3.061282 2.400645 3.008519 3.484441 13 C 2.591062 3.321332 3.339110 1.540405 2.169435 14 H 3.008884 3.957230 3.485353 2.179885 2.400381 15 H 3.517208 4.105341 4.244484 2.178316 2.587970 16 H 2.178324 2.388609 2.587737 3.517263 4.244172 6 7 8 9 10 6 H 0.000000 7 C 2.927962 0.000000 8 H 3.604430 1.084169 0.000000 9 C 3.404132 1.337838 2.136330 0.000000 10 H 4.324376 2.136334 2.532813 1.084167 0.000000 11 C 3.321662 2.453833 3.470192 1.500904 2.215285 12 H 3.957161 2.879573 3.879323 2.135061 2.825050 13 C 2.164532 1.500903 2.215274 2.453851 3.470206 14 H 3.061187 2.135032 2.824944 2.879617 3.879333 15 H 2.388397 2.162738 2.408118 3.361301 4.281800 16 H 4.105857 3.361305 4.281808 2.162751 2.408138 11 12 13 14 15 11 C 0.000000 12 H 1.111244 0.000000 13 C 2.816954 3.015951 0.000000 14 H 3.016106 2.790801 1.111248 0.000000 15 H 3.894153 4.116867 1.106150 1.771333 0.000000 16 H 1.106148 1.771336 3.894180 4.117005 4.948950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174477 4.6014152 2.5922156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310578263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175955661288E-02 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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 0.000001420 -0.000068635 0.000116014 2 1 -0.000008472 0.000016731 0.000080659 3 1 0.000052074 0.000013522 -0.000004972 4 6 0.000001285 0.000068558 0.000116061 5 1 0.000052038 -0.000013324 -0.000004938 6 1 -0.000008400 -0.000016744 0.000080556 7 6 0.000011213 0.000093056 0.000175988 8 1 -0.000055044 -0.000036558 0.000072338 9 6 0.000011481 -0.000092929 0.000175931 10 1 -0.000055102 0.000036343 0.000072288 11 6 0.000016705 -0.000211762 -0.000190798 12 1 -0.000015724 -0.000075442 -0.000233861 13 6 0.000016148 0.000211857 -0.000190808 14 1 -0.000016000 0.000075368 -0.000233912 15 1 -0.000001461 -0.000219725 -0.000015256 16 1 -0.000002162 0.000219684 -0.000015288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233912 RMS 0.000105663 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 = 0.227713003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73278 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498142 -0.685802 -0.256566 2 1 0 -1.307032 -1.247296 -1.163517 3 1 0 -1.998151 -1.253094 0.518889 4 6 0 -1.500460 0.681370 -0.255982 5 1 0 -2.002393 1.246224 0.520017 6 1 0 -1.311520 1.244295 -1.162514 7 6 0 1.230801 0.713202 -0.278660 8 1 0 1.812381 1.222847 -1.046849 9 6 0 1.233216 -0.709554 -0.278405 10 1 0 1.816936 -1.217530 -1.046075 11 6 0 0.372508 -1.414599 0.518567 12 1 0 0.025041 -1.036115 1.475215 13 6 0 0.368073 1.415683 0.518447 14 1 0 0.022629 1.036458 1.475545 15 1 0 0.240676 2.484221 0.408450 16 1 0 0.248672 -2.483589 0.408974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083679 0.000000 3 H 1.083125 1.818838 0.000000 4 C 1.367174 2.140277 2.142492 0.000000 5 H 2.142446 3.087954 2.499322 1.083131 0.000000 6 H 2.140291 2.491596 3.087966 1.083689 1.818852 7 C 3.066730 3.326728 3.863746 2.731541 3.372765 8 H 3.902186 3.980698 4.806452 3.448708 4.124090 9 C 2.731549 2.743255 3.372366 3.067272 3.864158 10 H 3.449030 3.126317 4.123745 3.903228 4.807287 11 C 2.152047 2.382908 2.376154 2.915651 3.566530 12 H 2.332781 2.963431 2.248320 2.876447 3.198744 13 C 2.915414 3.567413 3.566705 2.151830 2.376515 14 H 2.877348 3.734726 3.200124 2.333255 2.248944 15 H 3.676245 4.334824 4.357989 2.592933 2.564458 16 H 2.593519 2.534041 2.564062 3.676764 4.357882 6 7 8 9 10 6 H 0.000000 7 C 2.743475 0.000000 8 H 3.126115 1.089994 0.000000 9 C 3.327891 1.422758 2.158730 0.000000 10 H 3.982635 2.158751 2.440382 1.089994 0.000000 11 C 3.568151 2.428945 3.388197 1.368602 2.138531 12 H 3.734203 2.755003 3.828616 2.154417 3.098500 13 C 2.382443 1.368634 2.138543 2.429008 3.388325 14 H 2.963529 2.154393 3.098455 2.755072 3.828651 15 H 2.532717 2.142190 2.485803 3.414250 4.278224 16 H 4.336000 3.414219 4.278116 2.142199 2.485865 11 12 13 14 15 11 C 0.000000 12 H 1.085891 0.000000 13 C 2.830285 2.654126 0.000000 14 H 2.654412 2.072574 1.085900 0.000000 15 H 3.902602 3.684732 1.081713 1.811699 0.000000 16 H 1.081705 1.811646 3.902635 3.685024 4.967817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833576 3.8274476 2.4373418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9256436497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000869 0.000000 -0.002914 Rot= 0.999999 -0.000002 0.001453 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111875171457 A.U. after 16 cycles NFock= 15 Conv=0.52D-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=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.84D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-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 -0.010454399 0.002434646 -0.004170185 2 1 0.000353939 -0.000025165 0.000290720 3 1 0.000438843 -0.000018814 0.000051598 4 6 -0.010438559 -0.002475490 -0.004168829 5 1 0.000450678 0.000023861 0.000053761 6 1 0.000350134 0.000022360 0.000290762 7 6 -0.000181291 0.002633483 0.000651440 8 1 -0.000229383 -0.000161949 -0.000288966 9 6 -0.000165704 -0.002618800 0.000641799 10 1 -0.000235264 0.000161584 -0.000294348 11 6 0.010114876 -0.003771787 0.003815044 12 1 -0.000473813 0.000058621 -0.000602763 13 6 0.010124661 0.003799205 0.003797696 14 1 -0.000493909 -0.000063656 -0.000618686 15 1 0.000420186 0.000210302 0.000279402 16 1 0.000419005 -0.000208401 0.000271554 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454399 RMS 0.003370195 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 = 0.000021847 at pt 20 Maximum DWI gradient std dev = 0.031834689 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 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 -1.515469 -0.680785 -0.263444 2 1 0 -1.300425 -1.249392 -1.160332 3 1 0 -1.991745 -1.255126 0.521412 4 6 0 -1.517758 0.676281 -0.262869 5 1 0 -1.995856 1.248317 0.522570 6 1 0 -1.304938 1.246366 -1.159354 7 6 0 1.230224 0.717880 -0.277263 8 1 0 1.808652 1.220274 -1.052808 9 6 0 1.232640 -0.714216 -0.277022 10 1 0 1.813070 -1.214948 -1.052146 11 6 0 0.389681 -1.420631 0.524310 12 1 0 0.015150 -1.034241 1.467125 13 6 0 0.385244 1.421775 0.524167 14 1 0 0.012442 1.034455 1.467296 15 1 0 0.250012 2.488977 0.414139 16 1 0 0.257951 -2.488293 0.414547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083497 0.000000 3 H 1.082915 1.818301 0.000000 4 C 1.357067 2.135623 2.137777 0.000000 5 H 2.137762 3.091009 2.503447 1.082921 0.000000 6 H 2.135624 2.495762 3.090978 1.083502 1.818307 7 C 3.081442 3.324779 3.861570 2.748335 3.365812 8 H 3.909846 3.972049 4.800916 3.461927 4.117873 9 C 2.748345 2.735519 3.365522 3.081942 3.861874 10 H 3.462160 3.115564 4.117562 3.910769 4.801596 11 C 2.190325 2.392447 2.387173 2.941940 3.579675 12 H 2.337219 2.946279 2.229528 2.875512 3.185342 13 C 2.941733 3.579685 3.579928 2.190115 2.387410 14 H 2.876111 3.720753 3.186478 2.337364 2.229687 15 H 3.690993 4.342604 4.365236 2.620919 2.568056 16 H 2.621407 2.538436 2.567733 3.691417 4.365040 6 7 8 9 10 6 H 0.000000 7 C 2.735768 0.000000 8 H 3.115521 1.090160 0.000000 9 C 3.325912 1.432098 2.162380 0.000000 10 H 3.973856 2.162400 2.435226 1.090160 0.000000 11 C 3.580410 2.433570 3.387500 1.360784 2.133906 12 H 3.720510 2.754855 3.827473 2.150988 3.100306 13 C 2.392013 1.360790 2.133903 2.433607 3.387588 14 H 2.946131 2.150977 3.100294 2.754883 3.827488 15 H 2.537288 2.139074 2.488152 3.421068 4.279276 16 H 4.343670 3.421033 4.279168 2.139073 2.488171 11 12 13 14 15 11 C 0.000000 12 H 1.085574 0.000000 13 C 2.842409 2.656719 0.000000 14 H 2.656873 2.068698 1.085583 0.000000 15 H 3.913653 3.684699 1.081348 1.811412 0.000000 16 H 1.081344 1.811392 3.913675 3.684875 4.977276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606433 3.7812612 2.4149540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312684185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000347 -0.000001 -0.000121 Rot= 1.000000 -0.000001 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109540209725 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-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=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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 -0.016035085 0.003346261 -0.006368208 2 1 0.000377114 -0.000084956 0.000284813 3 1 0.000431793 -0.000087901 0.000080323 4 6 -0.016025302 -0.003402438 -0.006370786 5 1 0.000432917 0.000088727 0.000079039 6 1 0.000378744 0.000085450 0.000284226 7 6 -0.000031270 0.003471342 0.000853950 8 1 -0.000275419 -0.000219143 -0.000429755 9 6 -0.000032332 -0.003467135 0.000847997 10 1 -0.000280267 0.000219013 -0.000432777 11 6 0.015333981 -0.005867028 0.005800919 12 1 -0.000627592 0.000048386 -0.000715116 13 6 0.015320074 0.005918008 0.005797456 14 1 -0.000632241 -0.000051850 -0.000721403 15 1 0.000832861 0.000404285 0.000505824 16 1 0.000832023 -0.000401020 0.000503499 ------------------------------------------------------------------- Cartesian Forces: Max 0.016035085 RMS 0.005114214 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 = 0.000017230 at pt 45 Maximum DWI gradient std dev = 0.020645174 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533197 -0.676992 -0.270465 2 1 0 -1.296442 -1.251176 -1.158085 3 1 0 -1.987932 -1.256927 0.522767 4 6 0 -1.535476 0.672427 -0.269893 5 1 0 -1.992049 1.250127 0.523915 6 1 0 -1.300934 1.248155 -1.157106 7 6 0 1.230209 0.721661 -0.276296 8 1 0 1.805653 1.217698 -1.058396 9 6 0 1.232625 -0.717993 -0.276061 10 1 0 1.810022 -1.212376 -1.057769 11 6 0 0.406650 -1.427089 0.530554 12 1 0 0.007370 -1.033639 1.459901 13 6 0 0.402198 1.428289 0.530405 14 1 0 0.004611 1.033805 1.460042 15 1 0 0.262288 2.494626 0.421222 16 1 0 0.270225 -2.493898 0.421612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082739 1.817540 0.000000 4 C 1.349421 2.132198 2.134345 0.000000 5 H 2.134332 3.093463 2.507058 1.082741 0.000000 6 H 2.132199 2.499336 3.093441 1.083338 1.817547 7 C 3.097205 3.324695 3.861313 2.766131 3.361928 8 H 3.919006 3.965888 4.797409 3.475947 4.114280 9 C 2.766131 2.731012 3.361631 3.097691 3.861603 10 H 3.476147 3.108326 4.113944 3.919897 4.798061 11 C 2.228740 2.404780 2.400633 2.969938 3.594619 12 H 2.344080 2.932762 2.215696 2.878059 3.176371 13 C 2.969740 3.593871 3.594880 2.228539 2.400876 14 H 2.878599 3.710588 3.177446 2.344171 2.215802 15 H 3.709630 4.353720 4.375837 2.651416 2.577083 16 H 2.651877 2.548381 2.576743 3.710034 4.375623 6 7 8 9 10 6 H 0.000000 7 C 2.731247 0.000000 8 H 3.108304 1.090353 0.000000 9 C 3.325793 1.439656 2.165020 0.000000 10 H 3.967636 2.165036 2.430078 1.090353 0.000000 11 C 3.594575 2.438520 3.387753 1.354872 2.130335 12 H 3.710387 2.755139 3.826769 2.148126 3.101639 13 C 2.404330 1.354877 2.130334 2.438549 3.387828 14 H 2.932551 2.148114 3.101629 2.755153 3.826775 15 H 2.547248 2.137009 2.490340 3.427635 4.280743 16 H 4.354751 3.427603 4.280643 2.137007 2.490350 11 12 13 14 15 11 C 0.000000 12 H 1.085317 0.000000 13 C 2.855381 2.661004 0.000000 14 H 2.661124 2.067446 1.085320 0.000000 15 H 3.925894 3.686800 1.081004 1.810951 0.000000 16 H 1.081000 1.810937 3.925914 3.686946 4.988530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352547 3.7316014 2.3907601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4973876196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000376 0.000000 -0.000094 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106576350936 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=5.64D-08 Max=5.88D-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=6.29D-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 -0.018587455 0.002812350 -0.007356912 2 1 0.000176997 -0.000094609 0.000199142 3 1 0.000203957 -0.000098735 -0.000002352 4 6 -0.018581485 -0.002875689 -0.007359713 5 1 0.000203114 0.000099319 -0.000003097 6 1 0.000178781 0.000094402 0.000199482 7 6 0.000421578 0.003233987 0.000648086 8 1 -0.000228626 -0.000234642 -0.000447603 9 6 0.000420693 -0.003229003 0.000641378 10 1 -0.000232417 0.000234345 -0.000450182 11 6 0.017296456 -0.006974262 0.006933686 12 1 -0.000500501 -0.000058698 -0.000661248 13 6 0.017281873 0.007031510 0.006928792 14 1 -0.000504316 0.000055464 -0.000663502 15 1 0.001225463 0.000541026 0.000697587 16 1 0.001225887 -0.000536765 0.000696457 ------------------------------------------------------------------- Cartesian Forces: Max 0.018587455 RMS 0.005838326 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 = 0.000010734 at pt 45 Maximum DWI gradient std dev = 0.011138448 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78347 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551194 -0.674288 -0.277569 2 1 0 -1.295497 -1.252676 -1.156941 3 1 0 -1.987273 -1.258456 0.522729 4 6 0 -1.553468 0.669662 -0.277000 5 1 0 -1.991404 1.251656 0.523869 6 1 0 -1.299971 1.249653 -1.155959 7 6 0 1.230676 0.724657 -0.275677 8 1 0 1.803558 1.215207 -1.063396 9 6 0 1.233091 -0.720984 -0.275448 10 1 0 1.807889 -1.209887 -1.062796 11 6 0 0.423355 -1.433803 0.537158 12 1 0 0.002276 -1.034547 1.454004 13 6 0 0.418889 1.435058 0.537005 14 1 0 -0.000520 1.034680 1.454129 15 1 0 0.277779 2.501102 0.429707 16 1 0 0.285725 -2.500321 0.430088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083147 0.000000 3 H 1.082541 1.816557 0.000000 4 C 1.343952 2.129842 2.131992 0.000000 5 H 2.131982 3.095333 2.510116 1.082542 0.000000 6 H 2.129842 2.502333 3.095317 1.083152 1.816564 7 C 3.113816 3.326864 3.863338 2.784688 3.361369 8 H 3.929641 3.962744 4.796373 3.490797 4.113694 9 C 2.784677 2.730107 3.361057 3.114291 3.863624 10 H 3.490972 3.105109 4.113332 3.930509 4.797012 11 C 2.267044 2.420172 2.417039 2.999207 3.611499 12 H 2.354019 2.923839 2.208102 2.884622 3.172797 13 C 2.999017 3.610054 3.611764 2.266854 2.417297 14 H 2.885124 3.704949 3.173824 2.354080 2.208185 15 H 3.732088 4.368466 4.390146 2.684599 2.592137 16 H 2.685042 2.564283 2.591782 3.732478 4.389925 6 7 8 9 10 6 H 0.000000 7 C 2.730328 0.000000 8 H 3.105100 1.090566 0.000000 9 C 3.327929 1.445643 2.166825 0.000000 10 H 3.964443 2.166839 2.425098 1.090566 0.000000 11 C 3.610738 2.443648 3.388803 1.350597 2.127658 12 H 3.704771 2.756005 3.826659 2.145748 3.102461 13 C 2.419707 1.350600 2.127657 2.443671 3.388867 14 H 2.923584 2.145737 3.102454 2.756010 3.826661 15 H 2.563153 2.135728 2.492164 3.433905 4.282550 16 H 4.369471 3.433878 4.282459 2.135725 2.492168 11 12 13 14 15 11 C 0.000000 12 H 1.085043 0.000000 13 C 2.868865 2.667097 0.000000 14 H 2.667192 2.069229 1.085046 0.000000 15 H 3.939062 3.691328 1.080682 1.810327 0.000000 16 H 1.080679 1.810315 3.939083 3.691453 5.001429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078979 3.6790871 2.3651043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2270241540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000402 0.000000 -0.000060 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103393813484 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-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=6.41D-09 Max=4.03D-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 -0.019260810 0.002055286 -0.007595037 2 1 -0.000079242 -0.000087711 0.000087582 3 1 -0.000078012 -0.000093646 -0.000105436 4 6 -0.019258269 -0.002119866 -0.007596918 5 1 -0.000079482 0.000093227 -0.000106229 6 1 -0.000077511 0.000086894 0.000088122 7 6 0.000809403 0.002656119 0.000425658 8 1 -0.000154185 -0.000227833 -0.000407387 9 6 0.000807468 -0.002651017 0.000419170 10 1 -0.000157372 0.000227669 -0.000409510 11 6 0.017525873 -0.007257552 0.007301457 12 1 -0.000290797 -0.000182601 -0.000526639 13 6 0.017510373 0.007315290 0.007297865 14 1 -0.000293677 0.000180590 -0.000528076 15 1 0.001537575 0.000618152 0.000827919 16 1 0.001538667 -0.000613002 0.000827460 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260810 RMS 0.005979969 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 = 0.000006162 at pt 34 Maximum DWI gradient std dev = 0.007652324 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 = 1.04467 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569304 -0.672373 -0.284689 2 1 0 -1.297423 -1.253930 -1.156859 3 1 0 -1.989604 -1.259755 0.521406 4 6 0 -1.571576 0.667686 -0.284121 5 1 0 -1.993754 1.252945 0.522537 6 1 0 -1.301879 1.250897 -1.155870 7 6 0 1.231495 0.727018 -0.275277 8 1 0 1.802289 1.212813 -1.067769 9 6 0 1.233908 -0.723341 -0.275055 10 1 0 1.806587 -1.207495 -1.067191 11 6 0 0.439784 -1.440554 0.543925 12 1 0 -0.000313 -1.036879 1.449502 13 6 0 0.435304 1.441864 0.543769 14 1 0 -0.003139 1.036992 1.449616 15 1 0 0.296272 2.508179 0.439349 16 1 0 0.304233 -2.507337 0.439727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082963 0.000000 3 H 1.082340 1.815412 0.000000 4 C 1.340061 2.128248 2.130411 0.000000 5 H 2.130404 3.096720 2.512704 1.082340 0.000000 6 H 2.128248 2.504831 3.096707 1.082967 1.815419 7 C 3.130952 3.331181 3.867486 2.803713 3.363827 8 H 3.941419 3.962446 4.797658 3.506313 4.115899 9 C 2.803692 2.732533 3.363498 3.131418 3.867772 10 H 3.506466 3.105652 4.115512 3.942269 4.798290 11 C 2.305025 2.438316 2.436210 3.029176 3.630083 12 H 2.366858 2.919370 2.206426 2.894799 3.174329 13 C 3.028992 3.627917 3.630348 2.304848 2.436486 14 H 2.895275 3.703675 3.175321 2.366902 2.206504 15 H 3.757728 4.386481 4.407867 2.720236 2.612805 16 H 2.720664 2.585617 2.612436 3.758110 4.407644 6 7 8 9 10 6 H 0.000000 7 C 2.732741 0.000000 8 H 3.105651 1.090801 0.000000 9 C 3.332216 1.450361 2.167982 0.000000 10 H 3.964103 2.167994 2.420312 1.090800 0.000000 11 C 3.628581 2.448728 3.390330 1.347500 2.125597 12 H 3.703506 2.757453 3.827158 2.143759 3.102860 13 C 2.437837 1.347501 2.125597 2.448745 3.390384 14 H 2.919082 2.143749 3.102855 2.757453 3.827159 15 H 2.584487 2.134916 2.493484 3.439805 4.284500 16 H 4.387465 3.439782 4.284418 2.134912 2.493484 11 12 13 14 15 11 C 0.000000 12 H 1.084762 0.000000 13 C 2.882421 2.674749 0.000000 14 H 2.674826 2.073874 1.084764 0.000000 15 H 3.952724 3.698082 1.080399 1.809607 0.000000 16 H 1.080397 1.809596 3.952744 3.698192 5.015522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797441 3.6247914 2.3385743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9300281601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100213836473 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=2.41D-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 -0.018868852 0.001415516 -0.007404707 2 1 -0.000310597 -0.000074998 -0.000015055 3 1 -0.000331004 -0.000082475 -0.000196707 4 6 -0.018868442 -0.001478187 -0.007405951 5 1 -0.000332638 0.000081226 -0.000197404 6 1 -0.000309097 0.000073598 -0.000014441 7 6 0.001065587 0.002059589 0.000278892 8 1 -0.000081650 -0.000211512 -0.000345185 9 6 0.001062796 -0.002054479 0.000272780 10 1 -0.000084372 0.000211517 -0.000346972 11 6 0.016873008 -0.007013933 0.007170367 12 1 -0.000085503 -0.000290007 -0.000376673 13 6 0.016857804 0.007069352 0.007167659 14 1 -0.000087941 0.000289003 -0.000377630 15 1 0.001749755 0.000641777 0.000895550 16 1 0.001751147 -0.000635986 0.000895477 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868852 RMS 0.005805019 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= -0.0001466282 Current lowest Hessian eigenvalue = 0.0000208802 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003504 at pt 34 Maximum DWI gradient std dev = 0.005488443 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30589 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587437 -0.671006 -0.291778 2 1 0 -1.301878 -1.254978 -1.157725 3 1 0 -1.994606 -1.260865 0.518972 4 6 0 -1.589708 0.666259 -0.291212 5 1 0 -1.998775 1.254037 0.520094 6 1 0 -1.306318 1.251927 -1.156731 7 6 0 1.232571 0.728879 -0.274997 8 1 0 1.801735 1.210513 -1.071537 9 6 0 1.234981 -0.725198 -0.274780 10 1 0 1.806003 -1.205193 -1.070979 11 6 0 0.455951 -1.447189 0.550718 12 1 0 -0.000718 -1.040470 1.446325 13 6 0 0.451456 1.448552 0.550559 14 1 0 -0.003571 1.040574 1.446431 15 1 0 0.317404 2.515624 0.449861 16 1 0 0.325382 -2.514712 0.450241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082789 0.000000 3 H 1.082144 1.814172 0.000000 4 C 1.337267 2.127168 2.129354 0.000000 5 H 2.129348 3.097725 2.514906 1.082144 0.000000 6 H 2.127167 2.506910 3.097716 1.082793 1.814178 7 C 3.148397 3.337414 3.873517 2.823020 3.368910 8 H 3.954064 3.964655 4.801003 3.522358 4.120565 9 C 2.822989 2.737867 3.368562 3.148856 3.873806 10 H 3.522492 3.109491 4.120154 3.954899 4.801631 11 C 2.342582 2.458798 2.457834 3.059449 3.650101 12 H 2.382264 2.918923 2.210010 2.908066 3.180392 13 C 3.059271 3.647121 3.650364 2.342416 2.458129 14 H 2.908523 3.706318 3.181356 2.382298 2.210091 15 H 3.785903 4.407250 4.428548 2.757974 2.638413 16 H 2.758391 2.611601 2.638029 3.786278 4.428324 6 7 8 9 10 6 H 0.000000 7 C 2.738064 0.000000 8 H 3.109496 1.091052 0.000000 9 C 3.338422 1.454079 2.168641 0.000000 10 H 3.966276 2.168652 2.415710 1.091052 0.000000 11 C 3.647767 2.453613 3.392083 1.345217 2.123936 12 H 3.706154 2.759447 3.828236 2.142091 3.102933 13 C 2.458307 1.345217 2.123937 2.453626 3.392130 14 H 2.918608 2.142082 3.102929 2.759444 3.828235 15 H 2.610468 2.134340 2.494234 3.445284 4.286417 16 H 4.408217 3.445265 4.286342 2.134336 2.494231 11 12 13 14 15 11 C 0.000000 12 H 1.084472 0.000000 13 C 2.895744 2.683670 0.000000 14 H 2.683734 2.081046 1.084473 0.000000 15 H 3.966517 3.706744 1.080164 1.808853 0.000000 16 H 1.080162 1.808844 3.966538 3.706841 5.030343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516600 3.5695374 2.3116073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149608085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971538104909E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 -0.017907000 0.000955206 -0.006984354 2 1 -0.000485065 -0.000061524 -0.000095466 3 1 -0.000524173 -0.000070217 -0.000262790 4 6 -0.017907700 -0.001014293 -0.006985161 5 1 -0.000525761 0.000068350 -0.000263366 6 1 -0.000483826 0.000059692 -0.000094852 7 6 0.001211598 0.001552063 0.000207990 8 1 -0.000022506 -0.000192098 -0.000280890 9 6 0.001208297 -0.001547075 0.000202355 10 1 -0.000024853 0.000192248 -0.000282412 11 6 0.015795552 -0.006478274 0.006753202 12 1 0.000079600 -0.000367279 -0.000241711 13 6 0.015781309 0.006530015 0.006751122 14 1 0.000077420 0.000367044 -0.000242382 15 1 0.001862827 0.000624010 0.000909286 16 1 0.001864280 -0.000617866 0.000909428 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907700 RMS 0.005466212 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004116480 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56714 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605550 -0.670013 -0.298812 2 1 0 -1.308457 -1.255856 -1.159402 3 1 0 -2.001902 -1.261821 0.515623 4 6 0 -1.607821 0.665206 -0.298246 5 1 0 -2.006091 1.254966 0.516739 6 1 0 -1.312884 1.252781 -1.158400 7 6 0 1.233850 0.730350 -0.274765 8 1 0 1.801776 1.208294 -1.074765 9 6 0 1.236257 -0.726663 -0.274554 10 1 0 1.806018 -1.202972 -1.074225 11 6 0 0.471879 -1.453612 0.557453 12 1 0 0.000697 -1.045114 1.444331 13 6 0 0.467371 1.455026 0.557292 14 1 0 -0.002181 1.045217 1.444431 15 1 0 0.340733 2.523220 0.460960 16 1 0 0.348728 -2.522231 0.461342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082631 0.000000 3 H 1.081960 1.812901 0.000000 4 C 1.335221 2.126426 2.128642 0.000000 5 H 2.128638 3.098445 2.516790 1.081959 0.000000 6 H 2.126425 2.508641 3.098439 1.082635 1.812907 7 C 3.166036 3.345283 3.881179 2.842514 3.376228 8 H 3.967368 3.968973 4.806118 3.538824 4.127337 9 C 2.842474 2.745645 3.375863 3.166487 3.881471 10 H 3.538941 3.116089 4.126904 3.968190 4.806745 11 C 2.379690 2.481188 2.481558 3.089784 3.671292 12 H 2.399849 2.921938 2.218077 2.923884 3.190296 13 C 3.089612 3.667354 3.671553 2.379534 2.481871 14 H 2.924329 3.712309 3.191237 2.399877 2.218166 15 H 3.816019 4.430216 4.451681 2.797404 2.668176 16 H 2.797812 2.641360 2.667779 3.816388 4.451456 6 7 8 9 10 6 H 0.000000 7 C 2.745833 0.000000 8 H 3.116100 1.091316 0.000000 9 C 3.346267 1.457016 2.168919 0.000000 10 H 3.970561 2.168928 2.411270 1.091316 0.000000 11 C 3.667982 2.458226 3.393892 1.343489 2.122527 12 H 3.712145 2.761925 3.829827 2.140697 3.102777 13 C 2.480687 1.343490 2.122528 2.458236 3.393932 14 H 2.921601 2.140688 3.102773 2.761919 3.829825 15 H 2.640225 2.133854 2.494419 3.450317 4.288165 16 H 4.431167 3.450301 4.288099 2.133850 2.494414 11 12 13 14 15 11 C 0.000000 12 H 1.084175 0.000000 13 C 2.908642 2.693571 0.000000 14 H 2.693624 2.090333 1.084176 0.000000 15 H 3.980163 3.716941 1.079979 1.808119 0.000000 16 H 1.079977 1.808112 3.980184 3.717027 5.045458 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242231 3.5138980 2.2844983 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884712047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942757317455E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 -0.016665755 0.000641992 -0.006451806 2 1 -0.000598793 -0.000049150 -0.000151466 3 1 -0.000654581 -0.000058554 -0.000302607 4 6 -0.016666913 -0.000696705 -0.006452302 5 1 -0.000656029 0.000056278 -0.000303060 6 1 -0.000597790 0.000047053 -0.000150890 7 6 0.001287099 0.001150945 0.000188198 8 1 0.000020873 -0.000172441 -0.000223727 9 6 0.001283613 -0.001146140 0.000183099 10 1 0.000018845 0.000172693 -0.000225026 11 6 0.014534223 -0.005809696 0.006196425 12 1 0.000198211 -0.000412833 -0.000132731 13 6 0.014521279 0.005857182 0.006194792 14 1 0.000196217 0.000413142 -0.000133222 15 1 0.001889068 0.000577775 0.000882038 16 1 0.001890435 -0.000571540 0.000882284 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666913 RMS 0.005050643 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 = 0.000001073 at pt 34 Maximum DWI gradient std dev = 0.003250914 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82842 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623636 -0.669277 -0.305778 2 1 0 -1.316771 -1.256591 -1.161747 3 1 0 -2.011143 -1.262645 0.511547 4 6 0 -1.625909 0.664411 -0.305212 5 1 0 -2.015350 1.255758 0.512657 6 1 0 -1.321186 1.253489 -1.160739 7 6 0 1.235308 0.731516 -0.274535 8 1 0 1.802300 1.206144 -1.077537 9 6 0 1.237711 -0.727824 -0.274330 10 1 0 1.806517 -1.200818 -1.077013 11 6 0 0.487600 -1.459769 0.564087 12 1 0 0.003608 -1.050598 1.443357 13 6 0 0.483078 1.461235 0.563924 14 1 0 0.000705 1.050708 1.443452 15 1 0 0.365795 2.530779 0.472392 16 1 0 0.373808 -2.529708 0.472778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082492 0.000000 3 H 1.081789 1.811657 0.000000 4 C 1.333690 2.125904 2.128156 0.000000 5 H 2.128153 3.098958 2.518407 1.081788 0.000000 6 H 2.125903 2.510084 3.098953 1.082494 1.811663 7 C 3.183827 3.354522 3.890250 2.862168 3.385451 8 H 3.981187 3.975017 4.812739 3.555640 4.135895 9 C 2.862119 2.755446 3.385069 3.184273 3.890547 10 H 3.555740 3.124935 4.135441 3.981997 4.813365 11 C 2.416373 2.505103 2.507057 3.120055 3.693439 12 H 2.419257 2.927866 2.229901 2.941782 3.203385 13 C 3.119889 3.688357 3.693698 2.416227 2.507387 14 H 2.942216 3.721079 3.204307 2.419282 2.230001 15 H 3.847563 4.454841 4.476766 2.838112 2.701324 16 H 2.838510 2.674052 2.700915 3.847926 4.476541 6 7 8 9 10 6 H 0.000000 7 C 2.755625 0.000000 8 H 3.124952 1.091588 0.000000 9 C 3.355484 1.459342 2.168901 0.000000 10 H 3.976576 2.168909 2.406965 1.091588 0.000000 11 C 3.688969 2.462536 3.395652 1.342145 2.121275 12 H 3.720915 2.764809 3.831851 2.139542 3.102468 13 C 2.504593 1.342145 2.121276 2.462543 3.395687 14 H 2.927511 2.139534 3.102465 2.764802 3.831849 15 H 2.672917 2.133378 2.494090 3.454898 4.289656 16 H 4.455778 3.454886 4.289598 2.133374 2.494084 11 12 13 14 15 11 C 0.000000 12 H 1.083874 0.000000 13 C 2.921007 2.704181 0.000000 14 H 2.704226 2.101308 1.083875 0.000000 15 H 3.993459 3.728299 1.079842 1.807445 0.000000 16 H 1.079840 1.807439 3.993478 3.728376 5.060492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977849 3.4582344 2.2574267 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553034089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916107728427E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=1.83D-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 -0.015311635 0.000431956 -0.005875436 2 1 -0.000660368 -0.000038440 -0.000185862 3 1 -0.000731138 -0.000047900 -0.000320454 4 6 -0.015312888 -0.000482013 -0.005875692 5 1 -0.000732407 0.000045393 -0.000320805 6 1 -0.000659562 0.000036220 -0.000185338 7 6 0.001323661 0.000845067 0.000196965 8 1 0.000049981 -0.000153600 -0.000176700 9 6 0.001320238 -0.000840441 0.000192441 10 1 0.000048234 0.000153915 -0.000177811 11 6 0.013217007 -0.005103570 0.005588638 12 1 0.000276672 -0.000430503 -0.000050243 13 6 0.013205516 0.005146664 0.005587320 14 1 0.000274830 0.000431173 -0.000050616 15 1 0.001845331 0.000514434 0.000826655 16 1 0.001846529 -0.000508352 0.000826937 ------------------------------------------------------------------- Cartesian Forces: Max 0.015312888 RMS 0.004607553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08970 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641713 -0.668721 -0.312673 2 1 0 -1.326487 -1.257209 -1.164635 3 1 0 -2.022035 -1.263356 0.506897 4 6 0 -1.643987 0.663796 -0.312108 5 1 0 -2.026259 1.256431 0.508002 6 1 0 -1.330891 1.254075 -1.163619 7 6 0 1.236946 0.732442 -0.274276 8 1 0 1.803208 1.204053 -1.079941 9 6 0 1.239345 -0.728744 -0.274076 10 1 0 1.807402 -1.198722 -1.079432 11 6 0 0.503142 -1.465631 0.570601 12 1 0 0.007764 -1.056721 1.443254 13 6 0 0.498607 1.467147 0.570436 14 1 0 0.004834 1.056840 1.443345 15 1 0 0.392137 2.538146 0.483945 16 1 0 0.400168 -2.536988 0.484335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082370 0.000000 3 H 1.081634 1.810482 0.000000 4 C 1.332519 2.125528 2.127817 0.000000 5 H 2.127814 3.099320 2.519791 1.081633 0.000000 6 H 2.125526 2.511288 3.099317 1.082372 1.810487 7 C 3.201782 3.364912 3.900564 2.881999 3.396326 8 H 3.995430 3.982458 4.820648 3.572758 4.145978 9 C 2.881942 2.766923 3.395928 3.202221 3.900864 10 H 3.572844 3.135592 4.145504 3.996229 4.821274 11 C 2.452681 2.530222 2.534067 3.150206 3.716371 12 H 2.440205 2.936240 2.244893 2.961377 3.219102 13 C 3.150045 3.709927 3.716628 2.452543 2.534413 14 H 2.961804 3.732131 3.220007 2.440228 2.245004 15 H 3.880095 4.480647 4.503351 2.879702 2.737154 16 H 2.880091 2.708925 2.736734 3.880452 4.503125 6 7 8 9 10 6 H 0.000000 7 C 2.767095 0.000000 8 H 3.135615 1.091864 0.000000 9 C 3.365853 1.461188 2.168655 0.000000 10 H 3.983990 2.168661 2.402779 1.091864 0.000000 11 C 3.710525 2.466537 3.397303 1.341072 2.120128 12 H 3.731965 2.768014 3.834219 2.138594 3.102065 13 C 2.529706 1.341072 2.120129 2.466542 3.397333 14 H 2.935869 2.138587 3.102063 2.768007 3.834217 15 H 2.707791 2.132878 2.493324 3.459035 4.290840 16 H 4.481571 3.459026 4.290789 2.132874 2.493318 11 12 13 14 15 11 C 0.000000 12 H 1.083573 0.000000 13 C 2.932781 2.715262 0.000000 14 H 2.715300 2.113563 1.083574 0.000000 15 H 4.006252 3.740465 1.079747 1.806853 0.000000 16 H 1.079746 1.806847 4.006271 3.740534 5.075140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725488 3.4027543 2.2304921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6186835751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000438 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891721232374E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-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 -0.013938719 0.000290710 -0.005294290 2 1 -0.000681869 -0.000029486 -0.000203076 3 1 -0.000765924 -0.000038367 -0.000321928 4 6 -0.013939895 -0.000336118 -0.005294355 5 1 -0.000767004 0.000035764 -0.000322187 6 1 -0.000681221 0.000027252 -0.000202609 7 6 0.001341427 0.000616665 0.000218993 8 1 0.000067587 -0.000135849 -0.000139738 9 6 0.001338231 -0.000612193 0.000215053 10 1 0.000066087 0.000136190 -0.000140680 11 6 0.011912247 -0.004411984 0.004979238 12 1 0.000324771 -0.000425835 0.000009749 13 6 0.011902224 0.004450752 0.004978157 14 1 0.000323080 0.000426737 0.000009446 15 1 0.001748996 0.000443051 0.000753978 16 1 0.001749982 -0.000437288 0.000754247 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939895 RMS 0.004164389 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002441938 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35100 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659808 -0.668294 -0.319500 2 1 0 -1.337338 -1.257727 -1.167956 3 1 0 -2.034352 -1.263963 0.501796 4 6 0 -1.662083 0.663310 -0.318935 5 1 0 -2.038592 1.256996 0.502897 6 1 0 -1.341732 1.254558 -1.166933 7 6 0 1.238781 0.733179 -0.273966 8 1 0 1.804420 1.202017 -1.082060 9 6 0 1.241176 -0.729475 -0.273771 10 1 0 1.808591 -1.196681 -1.081566 11 6 0 0.518533 -1.471181 0.576987 12 1 0 0.012993 -1.063291 1.443904 13 6 0 0.513986 1.472748 0.576821 14 1 0 0.010037 1.063425 1.443991 15 1 0 0.419328 2.545197 0.495444 16 1 0 0.427375 -2.543950 0.495838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082265 0.000000 3 H 1.081495 1.809402 0.000000 4 C 1.331606 2.125249 2.127572 0.000000 5 H 2.127570 3.099571 2.520963 1.081494 0.000000 6 H 2.125247 2.512290 3.099569 1.082267 1.809407 7 C 3.219940 3.376287 3.912005 2.902053 3.408676 8 H 4.010042 3.991036 4.829682 3.590154 4.157385 9 C 2.901989 2.779811 3.408264 3.220373 3.912309 10 H 3.590227 3.147707 4.156895 4.010829 4.830308 11 C 2.488672 2.556295 2.562385 3.180223 3.739964 12 H 2.462494 2.946694 2.262621 2.982386 3.237009 13 C 3.180067 3.731908 3.740219 2.488542 2.562746 14 H 2.982806 3.745055 3.237900 2.462516 2.262744 15 H 3.913242 4.507217 4.531036 2.921811 2.775047 16 H 2.922190 2.745321 2.774617 3.913593 4.530810 6 7 8 9 10 6 H 0.000000 7 C 2.779978 0.000000 8 H 3.147735 1.092141 0.000000 9 C 3.377209 1.462656 2.168234 0.000000 10 H 3.992543 2.168239 2.398702 1.092142 0.000000 11 C 3.732493 2.470239 3.398813 1.340197 2.119055 12 H 3.744887 2.771450 3.836838 2.137820 3.101606 13 C 2.555773 1.340197 2.119057 2.470242 3.398838 14 H 2.946309 2.137814 3.101604 2.771444 3.836836 15 H 2.744190 2.132347 2.492214 3.462745 4.291697 16 H 4.508128 3.462738 4.291653 2.132344 2.492207 11 12 13 14 15 11 C 0.000000 12 H 1.083278 0.000000 13 C 2.943932 2.726595 0.000000 14 H 2.726627 2.126719 1.083279 0.000000 15 H 4.018431 3.753115 1.079690 1.806352 0.000000 16 H 1.079689 1.806348 4.018448 3.753175 5.089154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486317 3.3475623 2.2037434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2807377693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869619532872E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.012599429 0.000194880 -0.004730257 2 1 -0.000674737 -0.000022199 -0.000207444 3 1 -0.000770166 -0.000030026 -0.000312159 4 6 -0.012600457 -0.000235800 -0.004730162 5 1 -0.000771065 0.000027425 -0.000312343 6 1 -0.000674217 0.000020026 -0.000207035 7 6 0.001351721 0.000448558 0.000244896 8 1 0.000076515 -0.000119157 -0.000111469 9 6 0.001348858 -0.000444179 0.000241518 10 1 0.000075236 0.000119501 -0.000112265 11 6 0.010656064 -0.003760579 0.004394203 12 1 0.000351546 -0.000404432 0.000052280 13 6 0.010647503 0.003795186 0.004393280 14 1 0.000350001 0.000405466 0.000052038 15 1 0.001615931 0.000370348 0.000672341 16 1 0.001616695 -0.000365019 0.000672579 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600457 RMS 0.003736156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326646 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61230 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677955 -0.667961 -0.326261 2 1 0 -1.349119 -1.258163 -1.171619 3 1 0 -2.047927 -1.264475 0.496332 4 6 0 -1.680231 0.662919 -0.325696 5 1 0 -2.052182 1.257462 0.497430 6 1 0 -1.353505 1.254957 -1.170590 7 6 0 1.240844 0.733767 -0.273591 8 1 0 1.805869 1.200039 -1.083969 9 6 0 1.243236 -0.730056 -0.273401 10 1 0 1.810019 -1.194696 -1.083488 11 6 0 0.533793 -1.476406 0.583244 12 1 0 0.019196 -1.070131 1.445220 13 6 0 0.529234 1.478022 0.583077 14 1 0 0.016215 1.070284 1.445303 15 1 0 0.446962 2.551836 0.506742 16 1 0 0.455022 -2.550498 0.507141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082174 0.000000 3 H 1.081373 1.808434 0.000000 4 C 1.330882 2.125036 2.127387 0.000000 5 H 2.127385 3.099740 2.521940 1.081371 0.000000 6 H 2.125035 2.513124 3.099740 1.082176 1.808438 7 C 3.238364 3.388531 3.924508 2.922399 3.422390 8 H 4.024994 4.000548 4.839723 3.607821 4.169973 9 C 2.922328 2.793921 3.421965 3.238792 3.924816 10 H 3.607881 3.161004 4.169466 4.025771 4.840349 11 C 2.524403 2.583124 2.591861 3.210107 3.764128 12 H 2.486002 2.958967 2.282795 3.004606 3.256778 13 C 3.209956 3.754181 3.764381 2.524281 2.592236 14 H 3.005021 3.759532 3.257657 2.486023 2.282929 15 H 3.946676 4.534191 4.559474 2.964103 2.814464 16 H 2.964472 2.782676 2.814023 3.947020 4.559246 6 7 8 9 10 6 H 0.000000 7 C 2.794082 0.000000 8 H 3.161038 1.092417 0.000000 9 C 3.389437 1.463825 2.167681 0.000000 10 H 4.002033 2.167686 2.394739 1.092417 0.000000 11 C 3.754753 2.473651 3.400166 1.339473 2.118043 12 H 3.759362 2.775029 3.839618 2.137190 3.101117 13 C 2.582597 1.339472 2.118045 2.473654 3.400187 14 H 2.958569 2.137185 3.101115 2.775022 3.839616 15 H 2.781549 2.131794 2.490852 3.466048 4.292232 16 H 4.535089 3.466042 4.292195 2.131791 2.490846 11 12 13 14 15 11 C 0.000000 12 H 1.082992 0.000000 13 C 2.954431 2.737976 0.000000 14 H 2.738003 2.140418 1.082992 0.000000 15 H 4.029903 3.765949 1.079663 1.805944 0.000000 16 H 1.079662 1.805940 4.029918 3.766001 5.102340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261060 3.2926979 2.1771995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9428472043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849754508271E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.011322379 0.000129274 -0.004195201 2 1 -0.000648246 -0.000016421 -0.000202677 3 1 -0.000752910 -0.000022922 -0.000295201 4 6 -0.011323239 -0.000165948 -0.004194980 5 1 -0.000753643 0.000020390 -0.000295325 6 1 -0.000647832 0.000014357 -0.000202318 7 6 0.001359864 0.000326066 0.000269098 8 1 0.000079317 -0.000103399 -0.000090230 9 6 0.001357348 -0.000321767 0.000266278 10 1 0.000078234 0.000103726 -0.000090894 11 6 0.009467171 -0.003160228 0.003846374 12 1 0.000363814 -0.000371190 0.000081923 13 6 0.009459967 0.003190957 0.003845621 14 1 0.000362439 0.000372302 0.000081697 15 1 0.001459768 0.000300987 0.000587825 16 1 0.001460326 -0.000296184 0.000588010 ------------------------------------------------------------------- Cartesian Forces: Max 0.011323239 RMS 0.003330850 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 = 0.002320655 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87360 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696191 -0.667700 -0.332960 2 1 0 -1.361673 -1.258530 -1.175548 3 1 0 -2.062641 -1.264898 0.490572 4 6 0 -1.698468 0.662599 -0.332394 5 1 0 -2.066909 1.257836 0.491668 6 1 0 -1.366052 1.255284 -1.174512 7 6 0 1.243177 0.734236 -0.273141 8 1 0 1.807504 1.198125 -1.085733 9 6 0 1.245564 -0.730519 -0.272955 10 1 0 1.811635 -1.192777 -1.085264 11 6 0 0.548934 -1.481288 0.589373 12 1 0 0.026332 -1.077072 1.447148 13 6 0 0.544363 1.482953 0.589205 14 1 0 0.023325 1.077246 1.447227 15 1 0 0.474655 2.557985 0.517720 16 1 0 0.482728 -2.556556 0.518122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081266 1.807582 0.000000 4 C 1.330301 2.124870 2.127238 0.000000 5 H 2.127236 3.099848 2.522737 1.081265 0.000000 6 H 2.124869 2.513818 3.099848 1.082099 1.807585 7 C 3.257129 3.401573 3.938049 2.943114 3.437406 8 H 4.040278 4.010849 4.850695 3.625762 4.183639 9 C 2.943038 2.809121 3.436969 3.257551 3.938360 10 H 3.625811 3.175273 4.183117 4.041046 4.851321 11 C 2.559924 2.610553 2.622386 3.239864 3.788796 12 H 2.510668 2.972880 2.305238 3.027897 3.278169 13 C 3.239719 3.776646 3.789048 2.559809 2.622772 14 H 3.028306 3.775317 3.279037 2.510688 2.305381 15 H 3.980110 4.561255 4.588360 3.006268 2.854929 16 H 3.006627 2.820497 2.854477 3.980446 4.588129 6 7 8 9 10 6 H 0.000000 7 C 2.809277 0.000000 8 H 3.175312 1.092686 0.000000 9 C 3.402463 1.464757 2.167037 0.000000 10 H 4.012313 2.167041 2.390906 1.092686 0.000000 11 C 3.777206 2.476783 3.401358 1.338865 2.117088 12 H 3.775144 2.778658 3.842470 2.136675 3.100613 13 C 2.610022 1.338864 2.117089 2.476784 3.401375 14 H 2.972471 2.136671 3.100612 2.778653 3.842469 15 H 2.819376 2.131231 2.489330 3.468966 4.292468 16 H 4.562140 3.468962 4.292437 2.131229 2.489324 11 12 13 14 15 11 C 0.000000 12 H 1.082719 0.000000 13 C 2.964244 2.749209 0.000000 14 H 2.749232 2.154320 1.082719 0.000000 15 H 4.040591 3.778686 1.079659 1.805622 0.000000 16 H 1.079658 1.805619 4.040605 3.778731 5.114547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050269 3.2381630 2.1508645 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6059207213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832032892544E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=6.79D-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 -0.010122492 0.000084081 -0.003695241 2 1 -0.000609388 -0.000011940 -0.000191689 3 1 -0.000720962 -0.000017052 -0.000274004 4 6 -0.010123196 -0.000116794 -0.003694918 5 1 -0.000721546 0.000014634 -0.000274079 6 1 -0.000609060 0.000010017 -0.000191378 7 6 0.001367398 0.000237420 0.000288309 8 1 0.000078016 -0.000088480 -0.000074342 9 6 0.001365244 -0.000233150 0.000285988 10 1 0.000077109 0.000088781 -0.000074890 11 6 0.008354877 -0.002614423 0.003341631 12 1 0.000366120 -0.000330196 0.000102091 13 6 0.008348967 0.002641520 0.003341001 14 1 0.000364915 0.000331340 0.000101888 15 1 0.001291812 0.000237979 0.000504749 16 1 0.001292186 -0.000233736 0.000504886 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123196 RMS 0.002952556 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 = 0.002372549 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13491 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714553 -0.667494 -0.339598 2 1 0 -1.374883 -1.258840 -1.179675 3 1 0 -2.078408 -1.265241 0.484566 4 6 0 -1.716831 0.662334 -0.339032 5 1 0 -2.082688 1.258126 0.485660 6 1 0 -1.379255 1.255553 -1.178633 7 6 0 1.245828 0.734612 -0.272607 8 1 0 1.809289 1.196292 -1.087406 9 6 0 1.248212 -0.730886 -0.272425 10 1 0 1.813401 -1.190937 -1.086948 11 6 0 0.563959 -1.485805 0.595375 12 1 0 0.034392 -1.083944 1.449655 13 6 0 0.559379 1.487519 0.595205 14 1 0 0.031360 1.084144 1.449730 15 1 0 0.502051 2.563588 0.528277 16 1 0 0.510133 -2.562069 0.528682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082032 0.000000 3 H 1.081175 1.806845 0.000000 4 C 1.329830 2.124739 2.127110 0.000000 5 H 2.127108 3.099911 2.523370 1.081174 0.000000 6 H 2.124738 2.514397 3.099911 1.082034 1.806847 7 C 3.276316 3.415370 3.952629 2.964285 3.453703 8 H 4.055906 4.021833 4.862554 3.643994 4.198315 9 C 2.964204 2.825326 3.453255 3.276733 3.952943 10 H 3.644033 3.190355 4.197780 4.056664 4.863180 11 C 2.595269 2.638451 2.653871 3.269498 3.813914 12 H 2.536467 2.988314 2.329847 3.052158 3.301001 13 C 3.269358 3.799218 3.814164 2.595161 2.654268 14 H 3.052563 3.792211 3.301859 2.536486 2.330000 15 H 4.013282 4.588130 4.617425 3.048021 2.896019 16 H 3.048369 2.858352 2.895558 4.013611 4.617192 6 7 8 9 10 6 H 0.000000 7 C 2.825478 0.000000 8 H 3.190399 1.092947 0.000000 9 C 3.416245 1.465500 2.166337 0.000000 10 H 4.023278 2.166340 2.387233 1.092947 0.000000 11 C 3.799767 2.479636 3.402388 1.338351 2.116191 12 H 3.792036 2.782250 3.845311 2.136251 3.100109 13 C 2.637918 1.338350 2.116192 2.479637 3.402402 14 H 2.987893 2.136247 3.100108 2.782245 3.845309 15 H 2.857238 2.130674 2.487729 3.471519 4.292441 16 H 4.589003 3.471516 4.292415 2.130672 2.487724 11 12 13 14 15 11 C 0.000000 12 H 1.082463 0.000000 13 C 2.973328 2.760094 0.000000 14 H 2.760113 2.168091 1.082464 0.000000 15 H 4.050422 3.791060 1.079671 1.805376 0.000000 16 H 1.079671 1.805374 4.050434 3.791099 5.125664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854487 3.1839422 2.1247374 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2706004689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816332055960E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-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 -0.009006750 0.000052907 -0.003233174 2 1 -0.000563246 -0.000008528 -0.000176714 3 1 -0.000679306 -0.000012350 -0.000250627 4 6 -0.009007319 -0.000081961 -0.003232776 5 1 -0.000679765 0.000010077 -0.000250664 6 1 -0.000562990 0.000006763 -0.000176446 7 6 0.001373455 0.000173405 0.000300539 8 1 0.000074274 -0.000074361 -0.000062319 9 6 0.001371640 -0.000169144 0.000298662 10 1 0.000073522 0.000074632 -0.000062766 11 6 0.007323578 -0.002123395 0.002882155 12 1 0.000361188 -0.000284791 0.000115101 13 6 0.007318866 0.002147137 0.002881632 14 1 0.000360158 0.000285937 0.000114917 15 1 0.001121236 0.000183029 0.000426194 16 1 0.001121459 -0.000179356 0.000426286 ------------------------------------------------------------------- Cartesian Forces: Max 0.009007319 RMS 0.002603174 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 = 0.002441003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39621 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733073 -0.667331 -0.346174 2 1 0 -1.388654 -1.259104 -1.183942 3 1 0 -2.095166 -1.265512 0.478351 4 6 0 -1.735352 0.662111 -0.345607 5 1 0 -2.099457 1.258340 0.479444 6 1 0 -1.393020 1.255774 -1.182893 7 6 0 1.248853 0.734913 -0.271987 8 1 0 1.811203 1.194561 -1.089031 9 6 0 1.251233 -0.731178 -0.271809 10 1 0 1.815297 -1.189199 -1.088584 11 6 0 0.578863 -1.489929 0.601248 12 1 0 0.043384 -1.090582 1.452718 13 6 0 0.574274 1.491691 0.601077 14 1 0 0.040328 1.090810 1.452789 15 1 0 0.528817 2.568603 0.538332 16 1 0 0.536906 -2.566996 0.538739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081977 0.000000 3 H 1.081098 1.806216 0.000000 4 C 1.329444 2.124635 2.126994 0.000000 5 H 2.126992 3.099939 2.523856 1.081097 0.000000 6 H 2.124634 2.514882 3.099940 1.081978 1.806219 7 C 3.296009 3.429900 3.968271 2.986001 3.471283 8 H 4.071900 4.033431 4.875281 3.662545 4.213958 9 C 2.985915 2.842481 3.470827 3.296421 3.968587 10 H 3.662574 3.206133 4.213411 4.072650 4.875906 11 C 2.630461 2.666704 2.686243 3.299000 3.839429 12 H 2.563387 3.005180 2.356562 3.077305 3.325126 13 C 3.298865 3.821813 3.839679 2.630359 2.686649 14 H 3.077707 3.810044 3.325976 2.563406 2.356723 15 H 4.045957 4.614571 4.646431 3.089097 2.937359 16 H 3.089434 2.895858 2.936888 4.046277 4.646194 6 7 8 9 10 6 H 0.000000 7 C 2.842629 0.000000 8 H 3.206182 1.093194 0.000000 9 C 3.430762 1.466093 2.165615 0.000000 10 H 4.034859 2.165617 2.383764 1.093194 0.000000 11 C 3.822351 2.482206 3.403261 1.337913 2.115358 12 H 3.809867 2.785712 3.848057 2.135898 3.099616 13 C 2.666168 1.337913 2.115359 2.482207 3.403273 14 H 3.004750 2.135895 3.099615 2.785708 3.848056 15 H 2.894753 2.130138 2.486124 3.473725 4.292198 16 H 4.615431 3.473723 4.292177 2.130136 2.486120 11 12 13 14 15 11 C 0.000000 12 H 1.082228 0.000000 13 C 2.981623 2.770427 0.000000 14 H 2.770443 2.181394 1.082228 0.000000 15 H 4.059328 3.802812 1.079696 1.805194 0.000000 16 H 1.079695 1.805193 4.059338 3.802844 5.135606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674323 3.1300174 2.0988181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9374064342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000289 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802510540366E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.007977501 0.000031498 -0.002809898 2 1 -0.000513472 -0.000005963 -0.000159435 3 1 -0.000631609 -0.000008697 -0.000226486 4 6 -0.007977956 -0.000057193 -0.002809450 5 1 -0.000631962 0.000006585 -0.000226493 6 1 -0.000513276 0.000004361 -0.000159205 7 6 0.001375677 0.000127118 0.000304740 8 1 0.000069441 -0.000061088 -0.000052896 9 6 0.001374164 -0.000122861 0.000303246 10 1 0.000068825 0.000061328 -0.000053256 11 6 0.006375136 -0.001686433 0.002468134 12 1 0.000350522 -0.000237753 0.000122355 13 6 0.006371514 0.001707099 0.002467702 14 1 0.000349669 0.000238877 0.000122191 15 1 0.000955362 0.000136800 0.000354347 16 1 0.000955466 -0.000133681 0.000354404 ------------------------------------------------------------------- Cartesian Forces: Max 0.007977956 RMS 0.002283362 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 = 0.002496396 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65751 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751781 -0.667203 -0.352683 2 1 0 -1.402910 -1.259331 -1.188293 3 1 0 -2.112863 -1.265719 0.471959 4 6 0 -1.754061 0.661922 -0.352114 5 1 0 -2.117163 1.258488 0.473053 6 1 0 -1.407270 1.255957 -1.187239 7 6 0 1.252309 0.735154 -0.271280 8 1 0 1.813245 1.192958 -1.090635 9 6 0 1.254685 -0.731408 -0.271105 10 1 0 1.817324 -1.187589 -1.090199 11 6 0 0.593632 -1.493624 0.606988 12 1 0 0.053311 -1.096815 1.456313 13 6 0 0.589034 1.495435 0.606817 14 1 0 0.050233 1.097076 1.456380 15 1 0 0.554653 2.573000 0.547830 16 1 0 0.562747 -2.571309 0.548239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.081035 1.805689 0.000000 4 C 1.329127 2.124551 2.126884 0.000000 5 H 2.126882 3.099942 2.524211 1.081034 0.000000 6 H 2.124550 2.515292 3.099943 1.081931 1.805691 7 C 3.316292 3.445152 3.985007 3.008348 3.490165 8 H 4.088299 4.045604 4.888878 3.681452 4.230547 9 C 3.008258 2.860551 3.489701 3.316698 3.985326 10 H 3.681473 3.222526 4.229990 4.089040 4.889503 11 C 2.665502 2.695201 2.719428 3.328351 3.865291 12 H 2.591407 3.023397 2.385329 3.103250 3.350405 13 C 3.328221 3.844346 3.865541 2.665406 2.719842 14 H 3.103649 3.828651 3.351248 2.591426 2.385496 15 H 4.077926 4.640360 4.675165 3.129262 2.978613 16 H 3.129588 2.932684 2.978133 4.078237 4.674924 6 7 8 9 10 6 H 0.000000 7 C 2.860695 0.000000 8 H 3.222580 1.093425 0.000000 9 C 3.446002 1.466565 2.164903 0.000000 10 H 4.047016 2.164905 2.380551 1.093425 0.000000 11 C 3.844874 2.484485 3.403985 1.337540 2.114598 12 H 3.828472 2.788957 3.850633 2.135601 3.099145 13 C 2.694664 1.337540 2.114599 2.484485 3.403994 14 H 3.022958 2.135599 3.099144 2.788954 3.850632 15 H 2.931588 2.129634 2.484580 3.475603 4.291796 16 H 4.641208 3.475601 4.291778 2.129633 2.484576 11 12 13 14 15 11 C 0.000000 12 H 1.082014 0.000000 13 C 2.989063 2.780000 0.000000 14 H 2.780013 2.193893 1.082014 0.000000 15 H 4.067242 3.813690 1.079726 1.805064 0.000000 16 H 1.079726 1.805063 4.067250 3.813716 5.144315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510463 3.0763806 2.0731117 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6068343563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790415521049E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.007034418 0.000016954 -0.002425237 2 1 -0.000462672 -0.000004045 -0.000141117 3 1 -0.000580620 -0.000005936 -0.000202560 4 6 -0.007034780 -0.000039583 -0.002424759 5 1 -0.000580887 0.000003996 -0.000202546 6 1 -0.000462525 0.000002608 -0.000140921 7 6 0.001370987 0.000093479 0.000300647 8 1 0.000064582 -0.000048784 -0.000045039 9 6 0.001369736 -0.000089238 0.000299476 10 1 0.000064086 0.000048997 -0.000045325 11 6 0.005510111 -0.001302867 0.002098597 12 1 0.000334945 -0.000191429 0.000124659 13 6 0.005507462 0.001320732 0.002098246 14 1 0.000334264 0.000192513 0.000124515 15 1 0.000799855 0.000099179 0.000290667 16 1 0.000799874 -0.000096575 0.000290697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034780 RMS 0.001993044 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 = 0.002520782 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91880 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770697 -0.667101 -0.359115 2 1 0 -1.417582 -1.259528 -1.192677 3 1 0 -2.131455 -1.265871 0.465419 4 6 0 -1.772978 0.661760 -0.358545 5 1 0 -2.135763 1.258579 0.466513 6 1 0 -1.421938 1.256109 -1.191616 7 6 0 1.256252 0.735347 -0.270489 8 1 0 1.815440 1.191513 -1.092229 9 6 0 1.258625 -0.731589 -0.270317 10 1 0 1.819503 -1.186138 -1.091802 11 6 0 0.608240 -1.496856 0.612590 12 1 0 0.064153 -1.102481 1.460402 13 6 0 0.603636 1.498713 0.612418 14 1 0 0.061054 1.102777 1.460465 15 1 0 0.579306 2.576762 0.556745 16 1 0 0.587403 -2.574990 0.557154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081890 0.000000 3 H 1.080985 1.805253 0.000000 4 C 1.328864 2.124484 2.126778 0.000000 5 H 2.126777 3.099929 2.524454 1.080984 0.000000 6 H 2.124483 2.515641 3.099930 1.081890 1.805255 7 C 3.337235 3.461120 4.002874 3.031403 3.510372 8 H 4.105154 4.058340 4.903365 3.700767 4.248080 9 C 3.031310 2.879506 3.509902 3.337637 4.003193 10 H 3.700780 3.239489 4.247513 4.105888 4.903990 11 C 2.700379 2.723834 2.753351 3.357518 3.891440 12 H 2.620472 3.042865 2.416068 3.129883 3.376693 13 C 3.357393 3.866728 3.891691 2.700288 2.753773 14 H 3.130280 3.847858 3.377530 2.620490 2.416241 15 H 4.109011 4.665315 4.703446 3.168317 3.019496 16 H 3.168632 2.968554 3.019006 4.109313 4.703201 6 7 8 9 10 6 H 0.000000 7 C 2.879648 0.000000 8 H 3.239547 1.093634 0.000000 9 C 3.461958 1.466938 2.164233 0.000000 10 H 4.059738 2.164235 2.377655 1.093634 0.000000 11 C 3.867247 2.486459 3.404566 1.337221 2.113920 12 H 3.847676 2.791898 3.852965 2.135348 3.098708 13 C 2.723297 1.337221 2.113921 2.486459 3.404574 14 H 3.042418 2.135346 3.098708 2.791895 3.852964 15 H 2.967469 2.129174 2.483154 3.477167 4.291295 16 H 4.666151 3.477166 4.291281 2.129172 2.483151 11 12 13 14 15 11 C 0.000000 12 H 1.081825 0.000000 13 C 2.995572 2.788607 0.000000 14 H 2.788618 2.205260 1.081825 0.000000 15 H 4.074104 3.823456 1.079760 1.804973 0.000000 16 H 1.079760 1.804973 4.074110 3.823478 5.151759 16 16 H 0.000000 Symmetry turned off 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 3.0230424 2.0476301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2794103446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779888553972E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.006175663 0.000007242 -0.002078405 2 1 -0.000412684 -0.000002609 -0.000122691 3 1 -0.000528465 -0.000003901 -0.000179537 4 6 -0.006175951 -0.000027090 -0.002077915 5 1 -0.000528664 0.000002136 -0.000179509 6 1 -0.000412575 0.000001333 -0.000122521 7 6 0.001356277 0.000068832 0.000288796 8 1 0.000060476 -0.000037632 -0.000037981 9 6 0.001355252 -0.000064634 0.000287898 10 1 0.000060084 0.000037823 -0.000038203 11 6 0.004728283 -0.000972300 0.001771777 12 1 0.000315016 -0.000147826 0.000122528 13 6 0.004726484 0.000987637 0.001771501 14 1 0.000314498 0.000148851 0.000122410 15 1 0.000658834 0.000069484 0.000235919 16 1 0.000658796 -0.000067346 0.000235933 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175951 RMS 0.001731649 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 = 0.002508095 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18009 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789833 -0.667023 -0.365456 2 1 0 -1.432607 -1.259701 -1.197041 3 1 0 -2.150900 -1.265978 0.458758 4 6 0 -1.792115 0.661620 -0.364884 5 1 0 -2.155215 1.258620 0.459852 6 1 0 -1.436959 1.256236 -1.195974 7 6 0 1.260733 0.735502 -0.269622 8 1 0 1.817837 1.190256 -1.093802 9 6 0 1.263103 -0.731729 -0.269453 10 1 0 1.821887 -1.184873 -1.093382 11 6 0 0.622657 -1.499589 0.618044 12 1 0 0.075850 -1.107430 1.464922 13 6 0 0.618049 1.501493 0.617871 14 1 0 0.072734 1.107764 1.464981 15 1 0 0.602583 2.579884 0.565080 16 1 0 0.610680 -2.578036 0.565490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081856 0.000000 3 H 1.080946 1.804897 0.000000 4 C 1.328645 2.124431 2.126675 0.000000 5 H 2.126673 3.099904 2.524602 1.080945 0.000000 6 H 2.124430 2.515941 3.099905 1.081857 1.804899 7 C 3.358900 3.477790 4.021902 3.055227 3.531924 8 H 4.122530 4.071650 4.918780 3.720555 4.266574 9 C 3.055130 2.899315 3.531448 3.359298 4.022222 10 H 3.720561 3.257005 4.266000 4.123258 4.919404 11 C 2.735059 2.752489 2.787932 3.386458 3.917820 12 H 2.650475 3.063443 2.448657 3.157060 3.403823 13 C 3.386339 3.888868 3.918072 2.734974 2.788360 14 H 3.157455 3.867468 3.404656 2.650493 2.448836 15 H 4.139077 4.689295 4.731134 3.206111 3.059781 16 H 3.206415 3.003256 3.059283 4.139371 4.730884 6 7 8 9 10 6 H 0.000000 7 C 2.899454 0.000000 8 H 3.257068 1.093818 0.000000 9 C 3.478618 1.467233 2.163633 0.000000 10 H 4.073035 2.163634 2.375132 1.093819 0.000000 11 C 3.889377 2.488116 3.405017 1.336948 2.113334 12 H 3.867283 2.794457 3.854990 2.135129 3.098316 13 C 2.751953 1.336948 2.113335 2.488116 3.405022 14 H 3.062989 2.135128 3.098316 2.794454 3.854990 15 H 3.002181 2.128764 2.481894 3.478436 4.290757 16 H 4.690119 3.478435 4.290746 2.128763 2.481891 11 12 13 14 15 11 C 0.000000 12 H 1.081660 0.000000 13 C 3.001085 2.796061 0.000000 14 H 2.796069 2.215196 1.081660 0.000000 15 H 4.079866 3.831899 1.079793 1.804910 0.000000 16 H 1.079793 1.804910 4.079872 3.831917 5.157927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234465 2.9700385 2.0223910 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9557026371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000116 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770770412801E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 -0.005398533 0.000000909 -0.001768217 2 1 -0.000364760 -0.000001524 -0.000104818 3 1 -0.000476818 -0.000002427 -0.000157917 4 6 -0.005398764 -0.000018246 -0.001767732 5 1 -0.000476962 0.000000835 -0.000157877 6 1 -0.000364681 0.000000399 -0.000104675 7 6 0.001329067 0.000050600 0.000270553 8 1 0.000057580 -0.000027824 -0.000031238 9 6 0.001328232 -0.000046482 0.000269867 10 1 0.000057277 0.000027999 -0.000031407 11 6 0.004028711 -0.000694371 0.001485235 12 1 0.000291324 -0.000108602 0.000116460 13 6 0.004027620 0.000707447 0.001485020 14 1 0.000290952 0.000109556 0.000116364 15 1 0.000534916 0.000046694 0.000190191 16 1 0.000534840 -0.000044963 0.000190192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398764 RMS 0.001498208 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 = 0.002463541 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44138 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809190 -0.666963 -0.371687 2 1 0 -1.447918 -1.259855 -1.201333 3 1 0 -2.171158 -1.266048 0.451999 4 6 0 -1.811472 0.661498 -0.371114 5 1 0 -2.175479 1.258622 0.453096 6 1 0 -1.452267 1.256342 -1.200260 7 6 0 1.265791 0.735625 -0.268690 8 1 0 1.820516 1.189210 -1.095321 9 6 0 1.268158 -0.731837 -0.268523 10 1 0 1.824555 -1.183819 -1.094909 11 6 0 0.636848 -1.501800 0.623337 12 1 0 0.088294 -1.111542 1.469784 13 6 0 0.632237 1.503750 0.623162 14 1 0 0.085164 1.111916 1.469839 15 1 0 0.624362 2.582374 0.572869 16 1 0 0.632458 -2.580455 0.573279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080918 1.804611 0.000000 4 C 1.328462 2.124389 2.126574 0.000000 5 H 2.126573 3.099872 2.524674 1.080917 0.000000 6 H 2.124389 2.516201 3.099873 1.081828 1.804613 7 C 3.381327 3.495137 4.042116 3.079860 3.554833 8 H 4.140506 4.085562 4.935175 3.740895 4.286069 9 C 3.079761 2.919933 3.554353 3.381720 4.042437 10 H 3.740895 3.275086 4.285487 4.141228 4.935798 11 C 2.769500 2.781045 2.823089 3.415123 3.944375 12 H 2.681252 3.084933 2.482918 3.184601 3.431618 13 C 3.415009 3.910671 3.944629 2.769421 2.823522 14 H 3.184997 3.887261 3.432447 2.681271 2.483102 15 H 4.168040 4.712204 4.758139 3.242555 3.099318 16 H 3.242848 3.036643 3.098812 4.168324 4.757884 6 7 8 9 10 6 H 0.000000 7 C 2.920070 0.000000 8 H 3.275153 1.093974 0.000000 9 C 3.495955 1.467464 2.163127 0.000000 10 H 4.086936 2.163128 2.373033 1.093974 0.000000 11 C 3.911171 2.489448 3.405347 1.336715 2.112848 12 H 3.887073 2.796572 3.856658 2.134938 3.097978 13 C 2.780510 1.336715 2.112848 2.489447 3.405352 14 H 3.084474 2.134937 3.097978 2.796569 3.856658 15 H 3.035578 2.128412 2.480837 3.479427 4.290240 16 H 4.713017 3.479426 4.290231 2.128411 2.480834 11 12 13 14 15 11 C 0.000000 12 H 1.081520 0.000000 13 C 3.005554 2.802212 0.000000 14 H 2.802219 2.223460 1.081520 0.000000 15 H 4.084505 3.838859 1.079825 1.804865 0.000000 16 H 1.079825 1.804865 4.084510 3.838874 5.162836 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123422 2.9174306 1.9974143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6362906811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762905375380E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-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 -0.004699755 -0.000003107 -0.001493191 2 1 -0.000319691 -0.000000683 -0.000087932 3 1 -0.000427002 -0.000001367 -0.000138048 4 6 -0.004699940 -0.000011977 -0.001492723 5 1 -0.000427106 -0.000000058 -0.000138003 6 1 -0.000319636 -0.000000301 -0.000087809 7 6 0.001287995 0.000036980 0.000247977 8 1 0.000056031 -0.000019525 -0.000024609 9 6 0.001287323 -0.000032987 0.000247468 10 1 0.000055802 0.000019691 -0.000024735 11 6 0.003409543 -0.000468252 0.001235930 12 1 0.000264649 -0.000075017 0.000107095 13 6 0.003409026 0.000479328 0.001235770 14 1 0.000264403 0.000075889 0.000107022 15 1 0.000429227 0.000029660 0.000152895 16 1 0.000429130 -0.000028274 0.000152892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699940 RMS 0.001291386 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 = 0.002400507 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70267 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828761 -0.666917 -0.377787 2 1 0 -1.463441 -1.259992 -1.205497 3 1 0 -2.192195 -1.266088 0.445166 4 6 0 -1.831044 0.661389 -0.377211 5 1 0 -2.196521 1.258592 0.446265 6 1 0 -1.467787 1.256432 -1.204418 7 6 0 1.271454 0.735724 -0.267699 8 1 0 1.823581 1.188391 -1.096735 9 6 0 1.273818 -0.731918 -0.267534 10 1 0 1.827610 -1.182991 -1.096329 11 6 0 0.650778 -1.503483 0.628449 12 1 0 0.101328 -1.114742 1.474865 13 6 0 0.646166 1.505479 0.628274 14 1 0 0.098187 1.115159 1.474918 15 1 0 0.644605 2.584258 0.580164 16 1 0 0.652698 -2.582272 0.580574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081804 0.000000 3 H 1.080898 1.804386 0.000000 4 C 1.328309 2.124357 2.126477 0.000000 5 H 2.126475 3.099837 2.524684 1.080897 0.000000 6 H 2.124357 2.516428 3.099839 1.081805 1.804387 7 C 3.404534 3.513117 4.063532 3.105320 3.579105 8 H 4.159166 4.100112 4.952614 3.761878 4.306623 9 C 3.105218 2.941296 3.578621 3.404923 4.063852 10 H 3.761873 3.293761 4.306036 4.159882 4.953238 11 C 2.803653 2.809371 2.858749 3.443467 3.971066 12 H 2.712584 3.107079 2.518618 3.212303 3.459891 13 C 3.443360 3.932046 3.971323 2.803579 2.859187 14 H 3.212700 3.906999 3.460719 2.712604 2.518807 15 H 4.195873 4.733993 4.784435 3.277625 3.138043 16 H 3.277907 3.068634 3.137530 4.196149 4.784175 6 7 8 9 10 6 H 0.000000 7 C 2.941431 0.000000 8 H 3.293832 1.094099 0.000000 9 C 3.513927 1.467644 2.162730 0.000000 10 H 4.101476 2.162731 2.371386 1.094099 0.000000 11 C 3.932537 2.490455 3.405571 1.336517 2.112465 12 H 3.906807 2.798205 3.857941 2.134770 3.097700 13 C 2.808840 1.336517 2.112465 2.490455 3.405575 14 H 3.106617 2.134769 3.097700 2.798203 3.857941 15 H 3.067580 2.128119 2.480004 3.480161 4.289790 16 H 4.734796 3.480161 4.289782 2.128118 2.480002 11 12 13 14 15 11 C 0.000000 12 H 1.081404 0.000000 13 C 3.008965 2.806977 0.000000 14 H 2.806983 2.229903 1.081404 0.000000 15 H 4.088031 3.844248 1.079852 1.804829 0.000000 16 H 1.079852 1.804830 4.088034 3.844259 5.166536 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030565 2.8653041 1.9727167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3216979631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756144963785E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 -0.004075553 -0.000005584 -0.001251527 2 1 -0.000277914 -0.000000001 -0.000072262 3 1 -0.000380031 -0.000000594 -0.000120173 4 6 -0.004075698 -0.000007488 -0.001251083 5 1 -0.000380104 -0.000000674 -0.000120127 6 1 -0.000277876 -0.000000853 -0.000072157 7 6 0.001233167 0.000026736 0.000223559 8 1 0.000055669 -0.000012828 -0.000018133 9 6 0.001232635 -0.000022911 0.000223195 10 1 0.000055503 0.000012990 -0.000018223 11 6 0.002867722 -0.000292059 0.001020333 12 1 0.000235999 -0.000047832 0.000095293 13 6 0.002867646 0.000301383 0.001020219 14 1 0.000235856 0.000048611 0.000095242 15 1 0.000341541 0.000017292 0.000122924 16 1 0.000341437 -0.000016188 0.000122920 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075698 RMS 0.001109499 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 = 0.002334646 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96395 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848532 -0.666884 -0.383730 2 1 0 -1.479087 -1.260115 -1.209471 3 1 0 -2.213993 -1.266106 0.438273 4 6 0 -1.850815 0.661293 -0.383152 5 1 0 -2.218324 1.258538 0.439375 6 1 0 -1.483431 1.256507 -1.208386 7 6 0 1.277733 0.735803 -0.266657 8 1 0 1.827156 1.187800 -1.097977 9 6 0 1.280095 -0.731978 -0.266493 10 1 0 1.831177 -1.182390 -1.097575 11 6 0 0.664414 -1.504657 0.633358 12 1 0 0.114753 -1.117020 1.480025 13 6 0 0.659802 1.506697 0.633182 14 1 0 0.111606 1.117481 1.480074 15 1 0 0.663352 2.585580 0.587016 16 1 0 0.671440 -2.583532 0.587427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080887 1.804212 0.000000 4 C 1.328179 2.124333 2.126382 0.000000 5 H 2.126381 3.099802 2.524647 1.080886 0.000000 6 H 2.124333 2.516626 3.099803 1.081786 1.804213 7 C 3.428523 3.531663 4.086162 3.131602 3.604739 8 H 4.178598 4.115332 4.971177 3.783603 4.328320 9 C 3.131499 2.963312 3.604253 3.428907 4.086482 10 H 3.783593 3.313066 4.327729 4.179309 4.971800 11 C 2.837469 2.837325 2.894856 3.471456 3.997881 12 H 2.744211 3.129567 2.555491 3.239951 3.488477 13 C 3.471355 3.952906 3.998140 2.837401 2.895298 14 H 3.240350 3.926439 3.489305 2.744234 2.555685 15 H 4.222609 4.754658 4.810065 3.311366 3.175987 16 H 3.311638 3.099200 3.175466 4.222876 4.809798 6 7 8 9 10 6 H 0.000000 7 C 2.963446 0.000000 8 H 3.313140 1.094194 0.000000 9 C 3.532465 1.467783 2.162449 0.000000 10 H 4.116688 2.162450 2.370193 1.094194 0.000000 11 C 3.953389 2.491154 3.405703 1.336349 2.112184 12 H 3.926242 2.799352 3.858835 2.134620 3.097484 13 C 2.836797 1.336348 2.112184 2.491153 3.405705 14 H 3.129104 2.134619 3.097483 2.799350 3.858835 15 H 3.098157 2.127885 2.479401 3.480666 4.289435 16 H 4.755451 3.480666 4.289430 2.127885 2.479399 11 12 13 14 15 11 C 0.000000 12 H 1.081311 0.000000 13 C 3.011358 2.810358 0.000000 14 H 2.810362 2.234504 1.081311 0.000000 15 H 4.090499 3.848073 1.079876 1.804796 0.000000 16 H 1.079875 1.804797 4.090502 3.848082 5.169118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955436 2.8137603 1.9483050 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0123078030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000071 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750350927914E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.003521617 -0.000007097 -0.001041082 2 1 -0.000239599 0.000000594 -0.000057876 3 1 -0.000336620 0.000000007 -0.000104443 4 6 -0.003521738 -0.000004192 -0.001040669 5 1 -0.000336669 -0.000001129 -0.000104396 6 1 -0.000239573 -0.000001329 -0.000057787 7 6 0.001166152 0.000018995 0.000199734 8 1 0.000056130 -0.000007722 -0.000011998 9 6 0.001165742 -0.000015377 0.000199485 10 1 0.000056017 0.000007884 -0.000012058 11 6 0.002398815 -0.000162345 0.000834661 12 1 0.000206527 -0.000027241 0.000082065 13 6 0.002399047 0.000170152 0.000834586 14 1 0.000206465 0.000027926 0.000082033 15 1 0.000270512 0.000008657 0.000098874 16 1 0.000270409 -0.000007783 0.000098871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521738 RMS 0.000950566 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 = 0.002279567 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22524 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.868484 -0.666861 -0.389491 2 1 0 -1.494751 -1.260225 -1.213185 3 1 0 -2.236554 -1.266109 0.431322 4 6 0 -1.870767 0.661206 -0.388911 5 1 0 -2.240888 1.258465 0.432428 6 1 0 -1.499092 1.256570 -1.212094 7 6 0 1.284627 0.735867 -0.265559 8 1 0 1.831371 1.187420 -1.098971 9 6 0 1.286987 -0.732021 -0.265397 10 1 0 1.835385 -1.181998 -1.098573 11 6 0 0.677730 -1.505370 0.638032 12 1 0 0.128347 -1.118436 1.485108 13 6 0 0.673120 1.507453 0.637856 14 1 0 0.125198 1.118942 1.485156 15 1 0 0.680709 2.586407 0.593463 16 1 0 0.688792 -2.584304 0.593873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080883 1.804082 0.000000 4 C 1.328068 2.124315 2.126293 0.000000 5 H 2.126291 3.099768 2.524578 1.080882 0.000000 6 H 2.124314 2.516799 3.099770 1.081772 1.804083 7 C 3.453276 3.550679 4.110020 3.158687 3.631742 8 H 4.198886 4.131234 4.990953 3.806168 4.351266 9 C 3.158582 2.985861 3.631254 3.453657 4.110340 10 H 3.806155 3.333026 4.350671 4.199594 4.991576 11 C 2.870907 2.864746 2.931386 3.499071 4.024846 12 H 2.775856 3.152037 2.593266 3.267343 3.517253 13 C 3.498976 3.973168 4.025109 2.870845 2.931831 14 H 3.267746 3.945341 3.518083 2.775883 2.593466 15 H 4.248334 4.774221 4.835141 3.343874 3.213268 16 H 3.344137 3.128338 3.212741 4.248592 4.834869 6 7 8 9 10 6 H 0.000000 7 C 2.985993 0.000000 8 H 3.333101 1.094259 0.000000 9 C 3.551474 1.467890 2.162280 0.000000 10 H 4.132583 2.162280 2.369422 1.094259 0.000000 11 C 3.973642 2.491575 3.405758 1.336206 2.111997 12 H 3.945138 2.800047 3.859369 2.134486 3.097326 13 C 2.864221 1.336206 2.111998 2.491574 3.405760 14 H 3.151574 2.134485 3.097326 2.800045 3.859369 15 H 3.127305 2.127706 2.479016 3.480974 4.289189 16 H 4.775004 3.480974 4.289185 2.127706 2.479014 11 12 13 14 15 11 C 0.000000 12 H 1.081239 0.000000 13 C 3.012827 2.812456 0.000000 14 H 2.812459 2.237381 1.081239 0.000000 15 H 4.092021 3.850455 1.079894 1.804762 0.000000 16 H 1.079894 1.804762 4.092023 3.850462 5.170718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896974 2.7629073 1.9241712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7082944718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745397219970E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=6.13D-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 -0.003033112 -0.000008066 -0.000859389 2 1 -0.000204741 0.000001166 -0.000044709 3 1 -0.000297203 0.000000535 -0.000090936 4 6 -0.003033214 -0.000001651 -0.000859012 5 1 -0.000297235 -0.000001525 -0.000090890 6 1 -0.000204723 -0.000001794 -0.000044633 7 6 0.001089695 0.000013143 0.000178375 8 1 0.000056962 -0.000004091 -0.000006433 9 6 0.001089392 -0.000009759 0.000178221 10 1 0.000056893 0.000004256 -0.000006468 11 6 0.001997044 -0.000073843 0.000675210 12 1 0.000177393 -0.000012879 0.000068427 13 6 0.001997472 0.000080347 0.000675167 14 1 0.000177390 0.000013469 0.000068412 15 1 0.000214042 0.000002994 0.000079329 16 1 0.000213946 -0.000002301 0.000079329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033214 RMS 0.000812416 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 = 0.002247858 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48653 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888600 -0.666846 -0.395043 2 1 0 -1.510300 -1.260324 -1.216556 3 1 0 -2.259911 -1.266101 0.424305 4 6 0 -1.890883 0.661126 -0.394461 5 1 0 -2.264248 1.258380 0.425414 6 1 0 -1.514641 1.256622 -1.215459 7 6 0 1.292126 0.735920 -0.264396 8 1 0 1.836356 1.187222 -1.099641 9 6 0 1.294484 -0.732051 -0.264234 10 1 0 1.840367 -1.181786 -1.099245 11 6 0 0.690705 -1.505698 0.642433 12 1 0 0.141880 -1.119118 1.489962 13 6 0 0.686099 1.507823 0.642257 14 1 0 0.138732 1.119669 1.490010 15 1 0 0.696825 2.586831 0.599504 16 1 0 0.704901 -2.584674 0.599915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.080884 1.803989 0.000000 4 C 1.327974 2.124301 2.126209 0.000000 5 H 2.126208 3.099738 2.524486 1.080883 0.000000 6 H 2.124301 2.516949 3.099739 1.081763 1.803990 7 C 3.478770 3.570041 4.135138 3.186544 3.660137 8 H 4.220109 4.147801 5.012047 3.829669 4.375592 9 C 3.186437 3.008787 3.659648 3.479147 4.135457 10 H 3.829654 3.353639 4.374996 4.220814 5.012670 11 C 2.903936 2.891448 2.968354 3.526312 4.052033 12 H 2.807248 3.174095 2.631698 3.294305 3.546155 13 C 3.526223 3.992743 4.052300 2.903880 2.968803 14 H 3.294713 3.963480 3.546987 2.807282 2.631904 15 H 4.273167 4.792710 4.859842 3.375283 3.250083 16 H 3.375537 3.156039 3.249551 4.273417 4.859564 6 7 8 9 10 6 H 0.000000 7 C 3.008919 0.000000 8 H 3.353715 1.094300 0.000000 9 C 3.570830 1.467972 2.162207 0.000000 10 H 4.149146 2.162207 2.369012 1.094300 0.000000 11 C 3.993209 2.491766 3.405753 1.336085 2.111891 12 H 3.963269 2.800357 3.859597 2.134366 3.097221 13 C 2.890928 1.336085 2.111891 2.491765 3.405754 14 H 3.173635 2.134366 3.097221 2.800357 3.859598 15 H 3.155016 2.127575 2.478816 3.481122 4.289045 16 H 4.793485 3.481122 4.289042 2.127575 2.478814 11 12 13 14 15 11 C 0.000000 12 H 1.081184 0.000000 13 C 3.013524 2.813467 0.000000 14 H 2.813469 2.238789 1.081183 0.000000 15 H 4.092758 3.851614 1.079907 1.804724 0.000000 16 H 1.079907 1.804725 4.092760 3.851620 5.171511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853568 2.7128506 1.9002921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4096047821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741170827098E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-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 -0.002604795 -0.000008817 -0.000703731 2 1 -0.000173223 0.000001791 -0.000032585 3 1 -0.000261930 0.000001088 -0.000079689 4 6 -0.002604883 0.000000479 -0.000703390 5 1 -0.000261949 -0.000001958 -0.000079645 6 1 -0.000173210 -0.000002323 -0.000032520 7 6 0.001007224 0.000008687 0.000160422 8 1 0.000057751 -0.000001727 -0.000001616 9 6 0.001007016 -0.000005557 0.000160348 10 1 0.000057718 0.000001894 -0.000001630 11 6 0.001655620 -0.000019582 0.000538671 12 1 0.000149590 -0.000003895 0.000055237 13 6 0.001656148 0.000024976 0.000538654 14 1 0.000149628 0.000004393 0.000055236 15 1 0.000169691 -0.000000338 0.000063117 16 1 0.000169606 0.000000888 0.000063120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604883 RMS 0.000692835 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 = 0.002261515 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 = 5.74781 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908860 -0.666838 -0.400360 2 1 0 -1.525570 -1.260411 -1.219481 3 1 0 -2.284142 -1.266089 0.417189 4 6 0 -1.911145 0.661053 -0.399775 5 1 0 -2.288481 1.258287 0.418303 6 1 0 -1.529910 1.256663 -1.218378 7 6 0 1.300215 0.735964 -0.263146 8 1 0 1.842236 1.187164 -1.099910 9 6 0 1.302571 -0.732070 -0.262985 10 1 0 1.846245 -1.181711 -1.099515 11 6 0 0.703324 -1.505736 0.646518 12 1 0 0.155128 -1.119242 1.494441 13 6 0 0.698723 1.507903 0.646342 14 1 0 0.151985 1.119838 1.494489 15 1 0 0.711862 2.586952 0.605108 16 1 0 0.719931 -2.584747 0.605519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.080891 1.803928 0.000000 4 C 1.327893 2.124291 2.126131 0.000000 5 H 2.126130 3.099712 2.524380 1.080890 0.000000 6 H 2.124291 2.517078 3.099713 1.081758 1.803928 7 C 3.504975 3.589590 4.161573 3.215138 3.689978 8 H 4.242336 4.164978 5.034584 3.854199 4.401461 9 C 3.215030 3.031899 3.689488 3.505349 4.161890 10 H 3.854183 3.374867 4.400865 4.243041 5.035209 11 C 2.936530 2.917209 3.005824 3.553189 4.079560 12 H 2.838131 3.195317 2.670594 3.320691 3.575185 13 C 3.553107 4.011525 4.079831 2.936481 3.006276 14 H 3.321107 3.980630 3.576023 2.838173 2.670809 15 H 4.297243 4.810139 4.884391 3.405736 3.286686 16 H 3.405981 3.182258 3.286149 4.297487 4.884107 6 7 8 9 10 6 H 0.000000 7 C 3.032029 0.000000 8 H 3.374942 1.094322 0.000000 9 C 3.590373 1.468036 2.162207 0.000000 10 H 4.166319 2.162207 2.368878 1.094323 0.000000 11 C 4.011984 2.491784 3.405706 1.335983 2.111845 12 H 3.980410 2.800380 3.859598 2.134262 3.097158 13 C 2.916694 1.335983 2.111845 2.491783 3.405707 14 H 3.194861 2.134262 3.097158 2.800379 3.859599 15 H 3.181244 2.127483 2.478758 3.481153 4.288984 16 H 4.810905 3.481153 4.288982 2.127482 2.478757 11 12 13 14 15 11 C 0.000000 12 H 1.081143 0.000000 13 C 3.013642 2.813656 0.000000 14 H 2.813658 2.239083 1.081143 0.000000 15 H 4.092906 3.851849 1.079917 1.804684 0.000000 16 H 1.079917 1.804685 4.092908 3.851854 5.171705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823251 2.6636877 1.8766338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1160183461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737571550037E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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=1.43D-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 -0.002231150 -0.000009618 -0.000571257 2 1 -0.000144908 0.000002560 -0.000021236 3 1 -0.000230737 0.000001779 -0.000070742 4 6 -0.002231228 0.000002481 -0.000570950 5 1 -0.000230747 -0.000002541 -0.000070702 6 1 -0.000144897 -0.000003007 -0.000021182 7 6 0.000922303 0.000005278 0.000145857 8 1 0.000058197 -0.000000357 0.000002370 9 6 0.000922184 -0.000002410 0.000145848 10 1 0.000058191 0.000000527 0.000002370 11 6 0.001367226 0.000008548 0.000422271 12 1 0.000123863 0.000000890 0.000043093 13 6 0.001367787 -0.000004093 0.000422277 14 1 0.000123924 -0.000000475 0.000043103 15 1 0.000135033 -0.000001927 0.000049437 16 1 0.000134959 0.000002366 0.000049442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231228 RMS 0.000589691 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 = 0.002394195 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00910 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929248 -0.666836 -0.405411 2 1 0 -1.540353 -1.260488 -1.221831 3 1 0 -2.309369 -1.266075 0.409923 4 6 0 -1.931532 0.660986 -0.404823 5 1 0 -2.313711 1.258190 0.411041 6 1 0 -1.544692 1.256695 -1.220721 7 6 0 1.308879 0.736002 -0.261787 8 1 0 1.849129 1.187197 -1.099710 9 6 0 1.311234 -0.732080 -0.261625 10 1 0 1.853139 -1.181724 -1.099313 11 6 0 0.715571 -1.505587 0.650236 12 1 0 0.167878 -1.119008 1.498408 13 6 0 0.710974 1.507794 0.650060 14 1 0 0.164743 1.119647 1.498458 15 1 0 0.725975 2.586879 0.610213 16 1 0 0.734037 -2.584627 0.610625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080902 1.803895 0.000000 4 C 1.327824 2.124284 2.126061 0.000000 5 H 2.126060 3.099692 2.524269 1.080901 0.000000 6 H 2.124284 2.517186 3.099693 1.081759 1.803895 7 C 3.531862 3.609124 4.189418 3.244434 3.721362 8 H 4.265632 4.182662 5.058719 3.879841 4.429068 9 C 3.244326 3.054956 3.720873 3.532234 4.189735 10 H 3.879827 3.396616 4.428474 4.266337 5.059346 11 C 2.968663 2.941751 3.043908 3.579713 4.107581 12 H 2.868261 3.215240 2.709830 3.346370 3.604403 13 C 3.579638 4.029371 4.107857 2.968620 3.044364 14 H 3.346795 3.996544 3.605247 2.868313 2.710056 15 H 4.320690 4.826475 4.909041 3.435361 3.323368 16 H 3.435598 3.206881 3.322827 4.320926 4.908752 6 7 8 9 10 6 H 0.000000 7 C 3.055085 0.000000 8 H 3.396689 1.094332 0.000000 9 C 3.609904 1.468084 2.162254 0.000000 10 H 4.184003 2.162254 2.368925 1.094332 0.000000 11 C 4.029822 2.491691 3.405635 1.335896 2.111841 12 H 3.996313 2.800219 3.859456 2.134172 3.097126 13 C 2.941242 1.335896 2.111841 2.491690 3.405636 14 H 3.214791 2.134172 3.097127 2.800219 3.859456 15 H 3.205875 2.127418 2.478794 3.481109 4.288980 16 H 4.827234 3.481109 4.288978 2.127418 2.478793 11 12 13 14 15 11 C 0.000000 12 H 1.081114 0.000000 13 C 3.013385 2.813314 0.000000 14 H 2.813316 2.238657 1.081113 0.000000 15 H 4.092675 3.851488 1.079925 1.804641 0.000000 16 H 1.079925 1.804642 4.092676 3.851492 5.171513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804024 2.6155076 1.8531622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8272831341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734511026835E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-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 -0.001906670 -0.000010740 -0.000459121 2 1 -0.000119673 0.000003602 -0.000010288 3 1 -0.000203362 0.000002751 -0.000064195 4 6 -0.001906744 0.000004648 -0.000458847 5 1 -0.000203362 -0.000003419 -0.000064161 6 1 -0.000119663 -0.000003974 -0.000010240 7 6 0.000838180 0.000002677 0.000133941 8 1 0.000058134 0.000000308 0.000005543 9 6 0.000838130 -0.000000069 0.000133984 10 1 0.000058151 -0.000000139 0.000005558 11 6 0.001124598 0.000018898 0.000323749 12 1 0.000100663 0.000002770 0.000032293 13 6 0.001125143 -0.000015233 0.000323773 14 1 0.000100740 -0.000002432 0.000032314 15 1 0.000107896 -0.000002337 0.000037844 16 1 0.000107837 0.000002690 0.000037852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906744 RMS 0.000501031 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 = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002829515 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27038 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949738 -0.666839 -0.410162 2 1 0 -1.554382 -1.260552 -1.223437 3 1 0 -2.335770 -1.266063 0.402421 4 6 0 -1.952023 0.660923 -0.409572 5 1 0 -2.340114 1.258091 0.403544 6 1 0 -1.558720 1.256717 -1.222321 7 6 0 1.318108 0.736035 -0.260294 8 1 0 1.857147 1.187279 -1.098974 9 6 0 1.320463 -0.732085 -0.260132 10 1 0 1.861160 -1.181783 -1.098574 11 6 0 0.727421 -1.505346 0.653535 12 1 0 0.179927 -1.118598 1.501732 13 6 0 0.722831 1.507592 0.653360 14 1 0 0.176803 1.119278 1.501786 15 1 0 0.739290 2.586706 0.614746 16 1 0 0.747345 -2.584411 0.615159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081767 0.000000 3 H 1.080917 1.803888 0.000000 4 C 1.327764 2.124279 2.125998 0.000000 5 H 2.125997 3.099678 2.524158 1.080916 0.000000 6 H 2.124279 2.517273 3.099679 1.081767 1.803889 7 C 3.559401 3.628388 4.218816 3.274398 3.754439 8 H 4.290057 4.200702 5.084646 3.906674 4.458651 9 C 3.274291 3.077656 3.753951 3.559771 4.219133 10 H 3.906664 3.418731 4.458062 4.290764 5.085277 11 C 3.000288 2.964722 3.082768 3.605876 4.136285 12 H 2.897395 3.233346 2.749357 3.371200 3.633906 13 C 3.605808 4.046071 4.136565 3.000253 3.083227 14 H 3.371637 4.010915 3.634760 2.897461 2.749596 15 H 4.343600 4.841616 4.934056 3.464251 3.360439 16 H 3.464480 3.229704 3.359895 4.343830 4.933761 6 7 8 9 10 6 H 0.000000 7 C 3.077783 0.000000 8 H 3.418799 1.094334 0.000000 9 C 3.629165 1.468121 2.162324 0.000000 10 H 4.202045 2.162324 2.369065 1.094334 0.000000 11 C 4.046514 2.491542 3.405554 1.335821 2.111858 12 H 4.010671 2.799974 3.859249 2.134099 3.097116 13 C 2.964220 1.335821 2.111858 2.491542 3.405554 14 H 3.232908 2.134099 3.097116 2.799974 3.859250 15 H 3.228706 2.127372 2.478878 3.481027 4.289006 16 H 4.842369 3.481027 4.289004 2.127372 2.478877 11 12 13 14 15 11 C 0.000000 12 H 1.081093 0.000000 13 C 3.012941 2.812713 0.000000 14 H 2.812714 2.237878 1.081093 0.000000 15 H 4.092253 3.850833 1.079931 1.804599 0.000000 16 H 1.079931 1.804600 4.092254 3.850836 5.171123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794242 2.5683950 1.8298561 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5432991534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731911401673E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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 -0.001626076 -0.000012523 -0.000364609 2 1 -0.000097469 0.000005115 0.000000790 3 1 -0.000179373 0.000004217 -0.000060284 4 6 -0.001626147 0.000007333 -0.000364364 5 1 -0.000179365 -0.000004800 -0.000060253 6 1 -0.000097456 -0.000005423 0.000000830 7 6 0.000757458 0.000000748 0.000123684 8 1 0.000057508 0.000000534 0.000008015 9 6 0.000757479 0.000001609 0.000123776 10 1 0.000057550 -0.000000365 0.000008046 11 6 0.000920977 0.000019013 0.000241127 12 1 0.000080201 0.000002942 0.000022889 13 6 0.000921486 -0.000016012 0.000241170 14 1 0.000080292 -0.000002672 0.000022924 15 1 0.000086489 -0.000002077 0.000028124 16 1 0.000086445 0.000002361 0.000028136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626147 RMS 0.000425116 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 = 0.003980179 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 = 6.53166 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.970299 -0.666845 -0.414573 2 1 0 -1.567317 -1.260604 -1.224085 3 1 0 -2.363582 -1.266056 0.394562 4 6 0 -1.972584 0.660864 -0.413980 5 1 0 -2.367927 1.257992 0.395691 6 1 0 -1.571655 1.256730 -1.222963 7 6 0 1.327896 0.736064 -0.258653 8 1 0 1.866398 1.187376 -1.097640 9 6 0 1.330252 -0.732084 -0.258489 10 1 0 1.870421 -1.181853 -1.097234 11 6 0 0.738841 -1.505083 0.656362 12 1 0 0.191074 -1.118153 1.504283 13 6 0 0.734257 1.507366 0.656188 14 1 0 0.187966 1.118871 1.504344 15 1 0 0.751888 2.586506 0.618641 16 1 0 0.759938 -2.584170 0.619056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080937 1.803909 0.000000 4 C 1.327712 2.124277 2.125945 0.000000 5 H 2.125944 3.099674 2.524052 1.080937 0.000000 6 H 2.124277 2.517337 3.099674 1.081782 1.803910 7 C 3.587556 3.647053 4.249963 3.304989 3.789417 8 H 4.315665 4.218886 5.112606 3.934768 4.490495 9 C 3.304883 3.099615 3.788933 3.587925 4.250280 10 H 3.934766 3.440978 4.489914 4.316379 5.113244 11 C 3.031333 2.985668 3.122611 3.631637 4.165878 12 H 2.925273 3.249034 2.789198 3.395004 3.663814 13 C 3.631577 4.061321 4.166164 3.031306 3.123075 14 H 3.395457 4.023337 3.664681 2.925357 2.789454 15 H 4.366020 4.855369 4.959698 3.492442 3.398221 16 H 3.492666 3.250402 3.397676 4.366244 4.959399 6 7 8 9 10 6 H 0.000000 7 C 3.099739 0.000000 8 H 3.441036 1.094334 0.000000 9 C 3.647829 1.468150 2.162396 0.000000 10 H 4.220234 2.162396 2.369233 1.094334 0.000000 11 C 4.061756 2.491381 3.405474 1.335757 2.111883 12 H 4.023077 2.799719 3.859039 2.134043 3.097120 13 C 2.985173 1.335757 2.111883 2.491381 3.405474 14 H 3.248610 2.134043 3.097120 2.799720 3.859040 15 H 3.249410 2.127338 2.478975 3.480934 4.289041 16 H 4.856116 3.480934 4.289040 2.127337 2.478975 11 12 13 14 15 11 C 0.000000 12 H 1.081079 0.000000 13 C 3.012453 2.812057 0.000000 14 H 2.812058 2.237026 1.081079 0.000000 15 H 4.091784 3.850114 1.079937 1.804559 0.000000 16 H 1.079937 1.804560 4.091785 3.850116 5.170682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792934 2.5224391 1.8067186 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2643015999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729703958495E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.001384465 -0.000015458 -0.000285208 2 1 -0.000078384 0.000007408 0.000012751 3 1 -0.000158166 0.000006504 -0.000059478 4 6 -0.001384541 0.000011045 -0.000284990 5 1 -0.000158147 -0.000007010 -0.000059452 6 1 -0.000078363 -0.000007663 0.000012784 7 6 0.000681970 -0.000000533 0.000114290 8 1 0.000056343 0.000000518 0.000009972 9 6 0.000682072 0.000002655 0.000114433 10 1 0.000056403 -0.000000352 0.000010017 11 6 0.000750428 0.000014765 0.000172480 12 1 0.000062517 0.000002332 0.000014747 13 6 0.000750902 -0.000012319 0.000172547 14 1 0.000062614 -0.000002121 0.000014793 15 1 0.000069425 -0.000001560 0.000020148 16 1 0.000069393 0.000001788 0.000020163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384541 RMS 0.000360416 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 = 0.006565977 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79293 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990880 -0.666856 -0.418594 2 1 0 -1.578726 -1.260640 -1.223490 3 1 0 -2.393105 -1.266055 0.386179 4 6 0 -1.993166 0.660809 -0.417997 5 1 0 -2.397451 1.257895 0.387313 6 1 0 -1.583065 1.256732 -1.222362 7 6 0 1.338241 0.736091 -0.256856 8 1 0 1.876991 1.187468 -1.095650 9 6 0 1.340599 -0.732079 -0.256689 10 1 0 1.881027 -1.181913 -1.095233 11 6 0 0.749775 -1.504843 0.658660 12 1 0 0.201115 -1.117758 1.505922 13 6 0 0.745199 1.507161 0.658488 14 1 0 0.198026 1.118509 1.505994 15 1 0 0.763805 2.586323 0.621846 16 1 0 0.771851 -2.583947 0.622264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081808 0.000000 3 H 1.080964 1.803961 0.000000 4 C 1.327667 2.124276 2.125902 0.000000 5 H 2.125901 3.099681 2.523955 1.080964 0.000000 6 H 2.124276 2.517377 3.099681 1.081808 1.803962 7 C 3.616278 3.664699 4.283109 3.336151 3.826568 8 H 4.342505 4.236929 5.142890 3.964177 4.524930 9 C 3.336048 3.120343 3.826088 3.616648 4.283427 10 H 3.964188 3.463025 4.524363 4.343229 5.143538 11 C 3.061681 3.004005 3.163694 3.656906 4.196592 12 H 2.951596 3.261586 2.829451 3.417548 3.694260 13 C 3.656854 4.074702 4.196884 3.061662 3.164162 14 H 3.418022 4.033273 3.695145 2.951703 2.829731 15 H 4.387935 4.867427 4.986225 3.519910 3.437043 16 H 3.520129 3.268511 3.436498 4.388155 4.985923 6 7 8 9 10 6 H 0.000000 7 C 3.120464 0.000000 8 H 3.463068 1.094335 0.000000 9 C 3.665474 1.468172 2.162460 0.000000 10 H 4.238288 2.162460 2.369385 1.094335 0.000000 11 C 4.075130 2.491234 3.405402 1.335702 2.111908 12 H 4.032993 2.799500 3.858861 2.134003 3.097132 13 C 3.003518 1.335702 2.111908 2.491234 3.405402 14 H 3.261183 2.134003 3.097132 2.799500 3.858862 15 H 3.267524 2.127310 2.479066 3.480848 4.289073 16 H 4.868171 3.480848 4.289072 2.127310 2.479066 11 12 13 14 15 11 C 0.000000 12 H 1.081071 0.000000 13 C 3.012007 2.811471 0.000000 14 H 2.811472 2.236269 1.081071 0.000000 15 H 4.091355 3.849470 1.079944 1.804522 0.000000 16 H 1.079944 1.804523 4.091355 3.849472 5.170276 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799975 2.4777466 1.7837852 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9910052388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000340 -0.000001 -0.000034 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727827849169E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 -0.001177417 -0.000020304 -0.000218654 2 1 -0.000062743 0.000010975 0.000026704 3 1 -0.000138896 0.000010121 -0.000062616 4 6 -0.001177504 0.000016555 -0.000218459 5 1 -0.000138864 -0.000010552 -0.000062596 6 1 -0.000062711 -0.000011192 0.000026730 7 6 0.000612817 -0.000001116 0.000105417 8 1 0.000054676 0.000000374 0.000011651 9 6 0.000612987 0.000003017 0.000105607 10 1 0.000054755 -0.000000210 0.000011715 11 6 0.000607965 0.000009971 0.000115796 12 1 0.000047542 0.000001514 0.000007614 13 6 0.000608405 -0.000007986 0.000115884 14 1 0.000047648 -0.000001354 0.000007678 15 1 0.000055679 -0.000001056 0.000013756 16 1 0.000055661 0.000001241 0.000013774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177504 RMS 0.000305609 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 = 0.011459952 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05418 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011406 -0.666869 -0.422163 2 1 0 -1.588074 -1.260660 -1.221287 3 1 0 -2.424694 -1.266065 0.377037 4 6 0 -2.013692 0.660757 -0.421563 5 1 0 -2.429041 1.257802 0.378177 6 1 0 -1.592412 1.256724 -1.220152 7 6 0 1.349135 0.736117 -0.254906 8 1 0 1.889022 1.187547 -1.092945 9 6 0 1.351498 -0.732070 -0.254735 10 1 0 1.893078 -1.181956 -1.092512 11 6 0 0.760151 -1.504642 0.660371 12 1 0 0.209836 -1.117444 1.506505 13 6 0 0.755583 1.506994 0.660200 14 1 0 0.206773 1.118226 1.506591 15 1 0 0.775028 2.586174 0.624324 16 1 0 0.783071 -2.583762 0.624747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081849 0.000000 3 H 1.081001 1.804052 0.000000 4 C 1.327629 2.124278 2.125871 0.000000 5 H 2.125870 3.099704 2.523871 1.081000 0.000000 6 H 2.124277 2.517388 3.099705 1.081849 1.804053 7 C 3.645488 3.680789 4.318549 3.367798 3.866208 8 H 4.370600 4.254455 5.175829 3.994927 4.562325 9 C 3.367700 3.139221 3.865735 3.645861 4.318871 10 H 3.994957 3.484422 4.561776 4.371341 5.176491 11 C 3.091160 3.018994 3.206312 3.681540 4.228673 12 H 2.976020 3.270144 2.870285 3.438535 3.725398 13 C 3.681497 4.085662 4.228971 3.091151 3.206784 14 H 3.439037 4.040037 3.726306 2.976159 2.870595 15 H 4.409268 4.877363 5.013892 3.546557 3.477243 16 H 3.546773 3.283408 3.476700 4.409484 5.013589 6 7 8 9 10 6 H 0.000000 7 C 3.139337 0.000000 8 H 3.484444 1.094338 0.000000 9 C 3.681567 1.468189 2.162512 0.000000 10 H 4.255831 2.162512 2.369506 1.094338 0.000000 11 C 4.086081 2.491110 3.405340 1.335655 2.111930 12 H 4.039732 2.799332 3.858729 2.133980 3.097152 13 C 3.018517 1.335655 2.111930 2.491110 3.405340 14 H 3.269767 2.133980 3.097152 2.799332 3.858730 15 H 3.282423 2.127289 2.479144 3.480777 4.289098 16 H 4.878105 3.480777 4.289098 2.127289 2.479144 11 12 13 14 15 11 C 0.000000 12 H 1.081070 0.000000 13 C 3.011639 2.811005 0.000000 14 H 2.811005 2.235672 1.081069 0.000000 15 H 4.091002 3.848957 1.079951 1.804489 0.000000 16 H 1.079951 1.804490 4.091002 3.848959 5.169943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816055 2.4344596 1.7611287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7247046234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726228888250E-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 -0.001001020 -0.000028215 -0.000162950 2 1 -0.000051257 0.000016581 0.000044264 3 1 -0.000120364 0.000015855 -0.000071070 4 6 -0.001001128 0.000025032 -0.000162771 5 1 -0.000120311 -0.000016209 -0.000071058 6 1 -0.000051205 -0.000016778 0.000044282 7 6 0.000550462 -0.000000871 0.000097189 8 1 0.000052540 0.000000135 0.000013321 9 6 0.000550715 0.000002569 0.000097437 10 1 0.000052637 0.000000028 0.000013412 11 6 0.000489501 0.000006597 0.000068957 12 1 0.000035167 0.000000737 0.000001171 13 6 0.000489928 -0.000004990 0.000069079 14 1 0.000035280 -0.000000622 0.000001261 15 1 0.000044529 -0.000000704 0.000008725 16 1 0.000044524 0.000000854 0.000008749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001128 RMS 0.000259609 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 = 0.020494225 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31541 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031764 -0.666885 -0.425207 2 1 0 -1.594718 -1.260659 -1.217011 3 1 0 -2.458739 -1.266086 0.366830 4 6 0 -2.034051 0.660708 -0.424604 5 1 0 -2.463087 1.257714 0.367976 6 1 0 -1.599056 1.256703 -1.215870 7 6 0 1.360559 0.736141 -0.252815 8 1 0 1.902566 1.187610 -1.089470 9 6 0 1.362928 -0.732059 -0.252638 10 1 0 1.906653 -1.181979 -1.089014 11 6 0 0.769872 -1.504482 0.661429 12 1 0 0.217015 -1.117211 1.505878 13 6 0 0.765314 1.506866 0.661262 14 1 0 0.213987 1.118019 1.505985 15 1 0 0.785502 2.586062 0.626042 16 1 0 0.793546 -2.583616 0.626471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081911 0.000000 3 H 1.081051 1.804194 0.000000 4 C 1.327596 2.124283 2.125856 0.000000 5 H 2.125855 3.099750 2.523803 1.081050 0.000000 6 H 2.124283 2.517367 3.099751 1.081911 1.804194 7 C 3.675059 3.694664 4.356593 3.399791 3.908668 8 H 4.399926 4.270981 5.211757 4.026987 4.603041 9 C 3.399701 3.155488 3.908205 3.675437 4.356919 10 H 4.027045 3.504592 4.602521 4.400691 5.212441 11 C 3.119537 3.029732 3.250777 3.705334 4.262378 12 H 2.998148 3.273695 2.911916 3.457608 3.757397 13 C 3.705301 4.093514 4.262683 3.119540 3.251256 14 H 3.458148 4.042800 3.758337 2.998330 2.912268 15 H 4.429874 4.884625 5.042949 3.572216 3.519153 16 H 3.572431 3.294305 3.518616 4.430091 5.042647 6 7 8 9 10 6 H 0.000000 7 C 3.155595 0.000000 8 H 3.504583 1.094344 0.000000 9 C 3.695449 1.468202 2.162551 0.000000 10 H 4.272383 2.162551 2.369593 1.094344 0.000000 11 C 4.093924 2.491012 3.405290 1.335616 2.111949 12 H 4.042461 2.799215 3.858641 2.133971 3.097181 13 C 3.029266 1.335616 2.111949 2.491012 3.405290 14 H 3.273355 2.133972 3.097181 2.799215 3.858643 15 H 3.293320 2.127273 2.479210 3.480722 4.289117 16 H 4.885367 3.480723 4.289117 2.127273 2.479210 11 12 13 14 15 11 C 0.000000 12 H 1.081075 0.000000 13 C 3.011351 2.810656 0.000000 14 H 2.810656 2.235232 1.081074 0.000000 15 H 4.090727 3.848574 1.079960 1.804462 0.000000 16 H 1.079960 1.804463 4.090727 3.848575 5.169684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842500 2.3927756 1.7388628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4673458673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858371197E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000851882 -0.000040882 -0.000116370 2 1 -0.000045213 0.000025346 0.000067653 3 1 -0.000100838 0.000024849 -0.000086845 4 6 -0.000852028 0.000038177 -0.000116202 5 1 -0.000100756 -0.000025116 -0.000086841 6 1 -0.000045132 -0.000025548 0.000067660 7 6 0.000494978 0.000000347 0.000090043 8 1 0.000049959 -0.000000220 0.000015275 9 6 0.000495315 0.000001158 0.000090360 10 1 0.000050066 0.000000384 0.000015403 11 6 0.000391752 0.000005356 0.000029897 12 1 0.000025271 0.000000038 -0.000004922 13 6 0.000392173 -0.000004051 0.000030057 14 1 0.000025386 0.000000037 -0.000004794 15 1 0.000035472 -0.000000541 0.000004800 16 1 0.000035475 0.000000665 0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852028 RMS 0.000221646 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 = 0.036678944 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57660 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051793 -0.666903 -0.427646 2 1 0 -1.597951 -1.260635 -1.210103 3 1 0 -2.495601 -1.266119 0.355167 4 6 0 -2.054080 0.660662 -0.427040 5 1 0 -2.499949 1.257630 0.356319 6 1 0 -1.602290 1.256668 -1.208955 7 6 0 1.372458 0.736164 -0.250602 8 1 0 1.917644 1.187663 -1.085185 9 6 0 1.374838 -0.732045 -0.250416 10 1 0 1.921775 -1.181985 -1.084695 11 6 0 0.778823 -1.504356 0.661772 12 1 0 0.222437 -1.117043 1.503896 13 6 0 0.774276 1.506769 0.661609 14 1 0 0.219455 1.117870 1.504033 15 1 0 0.795144 2.585981 0.626971 16 1 0 0.803192 -2.583502 0.627409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082002 0.000000 3 H 1.081121 1.804404 0.000000 4 C 1.327567 2.124294 2.125859 0.000000 5 H 2.125858 3.099828 2.523754 1.081120 0.000000 6 H 2.124293 2.517307 3.099829 1.082002 1.804405 7 C 3.704786 3.705560 4.397497 3.431909 3.954215 8 H 4.430373 4.285928 5.250942 4.060231 4.647361 9 C 3.431829 3.168261 3.953765 3.705173 4.397830 10 H 4.060329 3.522838 4.646880 4.431172 5.251656 11 C 3.146514 3.035189 3.297365 3.728023 4.297932 12 H 3.017549 3.271119 2.954578 3.474374 3.790434 13 C 3.728002 4.097474 4.298246 3.146530 3.297851 14 H 3.474963 4.040642 3.791415 3.017788 2.954986 15 H 4.449553 4.888578 5.073614 3.596647 3.563061 16 H 3.596865 3.300290 3.562534 4.449772 5.073316 6 7 8 9 10 6 H 0.000000 7 C 3.168358 0.000000 8 H 3.522785 1.094353 0.000000 9 C 3.706354 1.468211 2.162581 0.000000 10 H 4.287366 2.162581 2.369652 1.094353 0.000000 11 C 4.097874 2.490935 3.405251 1.335584 2.111968 12 H 4.040258 2.799141 3.858593 2.133978 3.097220 13 C 3.034736 1.335584 2.111968 2.490935 3.405251 14 H 3.270829 2.133978 3.097220 2.799141 3.858594 15 H 3.299300 2.127263 2.479270 3.480682 4.289134 16 H 4.889323 3.480682 4.289134 2.127263 2.479270 11 12 13 14 15 11 C 0.000000 12 H 1.081087 0.000000 13 C 3.011129 2.810403 0.000000 14 H 2.810403 2.234916 1.081086 0.000000 15 H 4.090517 3.848295 1.079969 1.804440 0.000000 16 H 1.079969 1.804441 4.090517 3.848296 5.169489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880984 2.3529634 1.7171459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2215591857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723671985376E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-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 -0.000727096 -0.000060459 -0.000077472 2 1 -0.000046616 0.000038706 0.000099515 3 1 -0.000077929 0.000038567 -0.000112405 4 6 -0.000727304 0.000058152 -0.000077308 5 1 -0.000077801 -0.000038725 -0.000112415 6 1 -0.000046488 -0.000038945 0.000099509 7 6 0.000446195 0.000002711 0.000084488 8 1 0.000046926 -0.000000732 0.000017763 9 6 0.000446631 -0.000001392 0.000084894 10 1 0.000047039 0.000000901 0.000017946 11 6 0.000312063 0.000006334 -0.000003229 12 1 0.000017736 -0.000000649 -0.000010979 13 6 0.000312505 -0.000005259 -0.000003011 14 1 0.000017848 0.000000687 -0.000010794 15 1 0.000028139 -0.000000560 0.000001731 16 1 0.000028152 0.000000663 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727304 RMS 0.000191473 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 = 0.064428915 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83776 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071281 -0.666922 -0.429405 2 1 0 -1.597112 -1.260582 -1.199947 3 1 0 -2.535497 -1.266168 0.341592 4 6 0 -2.073568 0.660619 -0.428796 5 1 0 -2.539845 1.257553 0.342750 6 1 0 -1.601450 1.256617 -1.198793 7 6 0 1.384733 0.736186 -0.248295 8 1 0 1.934189 1.187707 -1.080076 9 6 0 1.387127 -0.732030 -0.248098 10 1 0 1.938382 -1.181979 -1.079540 11 6 0 0.786883 -1.504257 0.661347 12 1 0 0.225927 -1.116924 1.500451 13 6 0 0.782349 1.506697 0.661190 14 1 0 0.223008 1.117764 1.500631 15 1 0 0.803854 2.585922 0.627087 16 1 0 0.811910 -2.583415 0.627536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082129 0.000000 3 H 1.081216 1.804699 0.000000 4 C 1.327543 2.124312 2.125884 0.000000 5 H 2.125883 3.099946 2.523725 1.081216 0.000000 6 H 2.124311 2.517203 3.099947 1.082129 1.804700 7 C 3.734374 3.712698 4.441350 3.463833 4.002933 8 H 4.461705 4.298672 5.293461 4.094399 4.695348 9 C 3.463770 3.176645 4.002501 3.734774 4.441695 10 H 4.094553 3.538417 4.694922 4.462553 5.294218 11 C 3.171746 3.034341 3.346212 3.749304 4.335460 12 H 3.033812 3.261328 2.998448 3.488457 3.824645 13 C 3.749297 4.096767 4.335784 3.171779 3.346707 14 H 3.489113 4.032678 3.825683 3.034128 2.998930 15 H 4.468061 4.888587 5.106012 3.619563 3.609118 16 H 3.619788 3.300450 3.608606 4.468286 5.105723 6 7 8 9 10 6 H 0.000000 7 C 3.176726 0.000000 8 H 3.538303 1.094364 0.000000 9 C 3.713507 1.468218 2.162604 0.000000 10 H 4.300161 2.162604 2.369690 1.094364 0.000000 11 C 4.097155 2.490875 3.405222 1.335559 2.111990 12 H 4.032235 2.799100 3.858575 2.133998 3.097271 13 C 3.033905 1.335559 2.111989 2.490875 3.405222 14 H 3.261107 2.133998 3.097270 2.799100 3.858576 15 H 3.299451 2.127260 2.479328 3.480655 4.289150 16 H 4.889339 3.480655 4.289150 2.127260 2.479328 11 12 13 14 15 11 C 0.000000 12 H 1.081107 0.000000 13 C 3.010957 2.810222 0.000000 14 H 2.810222 2.234690 1.081106 0.000000 15 H 4.090357 3.848094 1.079978 1.804424 0.000000 16 H 1.079978 1.804426 4.090357 3.848094 5.169344 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933164 2.3153551 1.6961773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9905405564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629060889E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000624152 -0.000089015 -0.000045110 2 1 -0.000057990 0.000058044 0.000142046 3 1 -0.000048770 0.000058412 -0.000149804 4 6 -0.000624449 0.000087035 -0.000044941 5 1 -0.000048574 -0.000058429 -0.000149831 6 1 -0.000057796 -0.000058367 0.000142022 7 6 0.000403852 0.000006236 0.000080857 8 1 0.000043471 -0.000001422 0.000020913 9 6 0.000404400 -0.000005108 0.000081387 10 1 0.000043583 0.000001606 0.000021182 11 6 0.000248246 0.000009320 -0.000031814 12 1 0.000012408 -0.000001387 -0.000017175 13 6 0.000248727 -0.000008403 -0.000031516 14 1 0.000012508 0.000001385 -0.000016900 15 1 0.000022258 -0.000000728 -0.000000684 16 1 0.000022279 0.000000820 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624449 RMS 0.000169646 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 = 0.106116837 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 = 8.09887 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089991 -0.666941 -0.430436 2 1 0 -1.591777 -1.260499 -1.185974 3 1 0 -2.578356 -1.266230 0.325637 4 6 0 -2.092278 0.660579 -0.429824 5 1 0 -2.582704 1.257483 0.326801 6 1 0 -1.596114 1.256546 -1.184814 7 6 0 1.397230 0.736209 -0.245928 8 1 0 1.952004 1.187746 -1.074181 9 6 0 1.399645 -0.732013 -0.245714 10 1 0 1.956283 -1.181963 -1.073580 11 6 0 0.793953 -1.504179 0.660135 12 1 0 0.227416 -1.116840 1.495514 13 6 0 0.789436 1.506642 0.659988 14 1 0 0.224580 1.117688 1.495753 15 1 0 0.811548 2.585881 0.626391 16 1 0 0.819619 -2.583349 0.626856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.081340 1.805088 0.000000 4 C 1.327522 2.124336 2.125932 0.000000 5 H 2.125931 3.100107 2.523717 1.081339 0.000000 6 H 2.124336 2.517049 3.100107 1.082296 1.805088 7 C 3.763453 3.715466 4.487954 3.495168 4.054581 8 H 4.493550 4.308686 5.339068 4.129081 4.746703 9 C 3.495128 3.179936 4.054174 3.763872 4.488316 10 H 4.129312 3.550708 4.746353 4.494466 5.339885 11 C 3.194909 3.026417 3.397201 3.768887 4.374894 12 H 3.046648 3.243528 3.043564 3.499589 3.860061 13 C 3.768897 4.090821 4.375229 3.194962 3.397708 14 H 3.500335 4.018281 3.861177 3.047068 3.044148 15 H 4.485160 4.884186 5.140103 3.640684 3.657232 16 H 3.640923 3.294103 3.656744 4.485397 5.139828 6 7 8 9 10 6 H 0.000000 7 C 3.179995 0.000000 8 H 3.550509 1.094377 0.000000 9 C 3.716296 1.468224 2.162621 0.000000 10 H 4.310247 2.162622 2.369713 1.094378 0.000000 11 C 4.091193 2.490829 3.405201 1.335540 2.112014 12 H 4.017758 2.799085 3.858581 2.134031 3.097333 13 C 3.026003 1.335539 2.112013 2.490829 3.405201 14 H 3.243402 2.134031 3.097331 2.799085 3.858583 15 H 3.293089 2.127264 2.479389 3.480639 4.289169 16 H 4.884948 3.480639 4.289169 2.127264 2.479389 11 12 13 14 15 11 C 0.000000 12 H 1.081136 0.000000 13 C 3.010825 2.810094 0.000000 14 H 2.810094 2.234529 1.081134 0.000000 15 H 4.090237 3.847951 1.079988 1.804415 0.000000 16 H 1.079988 1.804417 4.090237 3.847951 5.169236 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000223 2.2802890 1.6761715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7775850381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692538211E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-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 -0.000540753 -0.000127223 -0.000018440 2 1 -0.000081479 0.000083807 0.000195147 3 1 -0.000010913 0.000084838 -0.000198843 4 6 -0.000541172 0.000125505 -0.000018255 5 1 -0.000010630 -0.000084669 -0.000198893 6 1 -0.000081195 -0.000084267 0.000195100 7 6 0.000367644 0.000010696 0.000079110 8 1 0.000039711 -0.000002258 0.000024605 9 6 0.000368321 -0.000009772 0.000079805 10 1 0.000039806 0.000002468 0.000025001 11 6 0.000198366 0.000013827 -0.000056603 12 1 0.000009029 -0.000002183 -0.000023414 13 6 0.000198903 -0.000012993 -0.000056196 14 1 0.000009102 0.000002139 -0.000023011 15 1 0.000017616 -0.000001003 -0.000002590 16 1 0.000017644 0.000001088 -0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541172 RMS 0.000157498 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 = 0.169601499 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.35997 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.107718 -0.666960 -0.430743 2 1 0 -1.581981 -1.260384 -1.167799 3 1 0 -2.623722 -1.266305 0.306910 4 6 0 -2.110004 0.660542 -0.430128 5 1 0 -2.628069 1.257421 0.308080 6 1 0 -1.586317 1.256455 -1.166634 7 6 0 1.409763 0.736231 -0.243539 8 1 0 1.970765 1.187780 -1.067598 9 6 0 1.412207 -0.731996 -0.243302 10 1 0 1.975161 -1.181940 -1.066910 11 6 0 0.800000 -1.504119 0.658173 12 1 0 0.226994 -1.116784 1.489177 13 6 0 0.795504 1.506602 0.658038 14 1 0 0.224271 1.117633 1.489497 15 1 0 0.818202 2.585854 0.624933 16 1 0 0.826295 -2.583300 0.625418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 H 1.081484 1.805555 0.000000 4 C 1.327504 2.124364 2.125998 0.000000 5 H 2.125998 3.100300 2.523729 1.081483 0.000000 6 H 2.124364 2.516843 3.100300 1.082498 1.805555 7 C 3.791657 3.713658 4.536755 3.525522 4.108529 8 H 4.525447 4.315733 5.387125 4.163776 4.800689 9 C 3.525512 3.177900 4.108156 3.792102 4.537139 10 H 4.164110 3.559437 4.800440 4.526456 5.388024 11 C 3.215804 3.011214 3.449900 3.786592 4.415917 12 H 3.056029 3.217535 3.089772 3.507732 3.896566 13 C 3.786623 4.079500 4.416267 3.215883 3.450423 14 H 3.508599 3.997340 3.897786 3.056588 3.090490 15 H 4.500695 4.875275 5.175626 3.659832 3.707009 16 H 3.660091 3.281086 3.706554 4.500949 5.175372 6 7 8 9 10 6 H 0.000000 7 C 3.177929 0.000000 8 H 3.559123 1.094392 0.000000 9 C 3.714516 1.468229 2.162635 0.000000 10 H 4.317388 2.162636 2.369724 1.094393 0.000000 11 C 4.079852 2.490795 3.405186 1.335525 2.112040 12 H 3.996710 2.799091 3.858608 2.134075 3.097404 13 C 3.010826 1.335525 2.112039 2.490795 3.405186 14 H 3.217535 2.134074 3.097402 2.799091 3.858609 15 H 3.280049 2.127274 2.479450 3.480633 4.289191 16 H 4.876050 3.480633 4.289191 2.127274 2.479451 11 12 13 14 15 11 C 0.000000 12 H 1.081171 0.000000 13 C 3.010724 2.810009 0.000000 14 H 2.810008 2.234419 1.081169 0.000000 15 H 4.090148 3.847854 1.079999 1.804411 0.000000 16 H 1.079999 1.804414 4.090148 3.847853 5.169161 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082391 2.2479944 1.6573013 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5851743451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829942705E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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 -0.000474673 -0.000172758 0.000003088 2 1 -0.000117203 0.000114434 0.000254470 3 1 0.000036097 0.000116262 -0.000255131 4 6 -0.000475235 0.000171249 0.000003301 5 1 0.000036485 -0.000115872 -0.000255207 6 1 -0.000116815 -0.000115079 0.000254397 7 6 0.000337204 0.000015495 0.000078719 8 1 0.000035885 -0.000003135 0.000028400 9 6 0.000338046 -0.000014795 0.000079642 10 1 0.000035957 0.000003386 0.000028974 11 6 0.000160557 0.000019012 -0.000077598 12 1 0.000007188 -0.000002970 -0.000029258 13 6 0.000161175 -0.000018192 -0.000077034 14 1 0.000007227 0.000002878 -0.000028676 15 1 0.000014033 -0.000001314 -0.000004090 16 1 0.000014072 0.000001398 -0.000003998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475235 RMS 0.000155805 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 = 0.248319588 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62108 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124372 -0.666978 -0.430397 2 1 0 -1.568344 -1.260238 -1.145348 3 1 0 -2.670786 -1.266390 0.285190 4 6 0 -2.126658 0.660508 -0.429779 5 1 0 -2.675131 1.257367 0.286365 6 1 0 -1.572678 1.256343 -1.144178 7 6 0 1.422157 0.736252 -0.241159 8 1 0 1.990076 1.187811 -1.060482 9 6 0 1.424641 -0.731979 -0.240892 10 1 0 1.994633 -1.181911 -1.059673 11 6 0 0.805092 -1.504073 0.655561 12 1 0 0.224941 -1.116754 1.481652 13 6 0 0.800624 1.506573 0.655445 14 1 0 0.222369 1.117598 1.482084 15 1 0 0.823882 2.585839 0.622813 16 1 0 0.832008 -2.583266 0.623327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082718 0.000000 3 H 1.081632 1.806061 0.000000 4 C 1.327488 2.124386 2.126074 0.000000 5 H 2.126073 3.100502 2.523761 1.081631 0.000000 6 H 2.124385 2.516584 3.100502 1.082718 1.806061 7 C 3.818735 3.707645 4.586916 3.554631 4.163845 8 H 4.556966 4.320012 5.436688 4.198016 4.856233 9 C 3.554664 3.170972 4.163518 3.819217 4.587334 10 H 4.198493 3.564867 4.856122 4.558103 5.437700 11 C 3.234469 2.989303 3.503626 3.802437 4.458005 12 H 3.062271 3.183959 3.136742 3.513154 3.933902 13 C 3.802496 4.063263 4.458374 3.234581 3.504168 14 H 3.514184 3.970410 3.935264 3.063018 3.137640 15 H 4.514674 4.862248 5.212137 3.677029 3.757810 16 H 3.677320 3.261949 3.757402 4.514954 5.211913 6 7 8 9 10 6 H 0.000000 7 C 3.170958 0.000000 8 H 3.564396 1.094408 0.000000 9 C 3.708541 1.468234 2.162647 0.000000 10 H 4.321797 2.162648 2.369727 1.094409 0.000000 11 C 4.063588 2.490770 3.405177 1.335514 2.112066 12 H 3.969636 2.799114 3.858649 2.134125 3.097480 13 C 2.988950 1.335513 2.112064 2.490770 3.405177 14 H 3.184132 2.134123 3.097477 2.799114 3.858651 15 H 3.260878 2.127288 2.479511 3.480635 4.289214 16 H 4.863043 3.480635 4.289215 2.127287 2.479512 11 12 13 14 15 11 C 0.000000 12 H 1.081211 0.000000 13 C 3.010649 2.809960 0.000000 14 H 2.809958 2.234353 1.081209 0.000000 15 H 4.090087 3.847796 1.080010 1.804411 0.000000 16 H 1.080010 1.804414 4.090086 3.847794 5.169112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178654 2.2184624 1.6396269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4139092461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015217997E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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 -0.000423660 -0.000219984 0.000019738 2 1 -0.000162036 0.000146119 0.000311488 3 1 0.000089528 0.000148868 -0.000310145 4 6 -0.000424367 0.000218632 0.000019982 5 1 0.000090022 -0.000148230 -0.000310244 6 1 -0.000161542 -0.000146983 0.000311393 7 6 0.000312020 0.000019816 0.000078835 8 1 0.000032308 -0.000003897 0.000031649 9 6 0.000313057 -0.000019380 0.000080071 10 1 0.000032327 0.000004213 0.000032464 11 6 0.000133028 0.000023844 -0.000094186 12 1 0.000006413 -0.000003644 -0.000034051 13 6 0.000133747 -0.000022955 -0.000093420 14 1 0.000006382 0.000003488 -0.000033225 15 1 0.000011364 -0.000001587 -0.000005235 16 1 0.000011407 0.000001679 -0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424367 RMS 0.000162561 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 = 0.333138544 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88223 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140029 -0.666996 -0.429532 2 1 0 -1.552000 -1.260066 -1.118907 3 1 0 -2.718567 -1.266482 0.260483 4 6 0 -2.142313 0.660475 -0.428911 5 1 0 -2.722909 1.257321 0.261664 6 1 0 -1.556330 1.256210 -1.117731 7 6 0 1.434303 0.736274 -0.238809 8 1 0 2.009567 1.187840 -1.053009 9 6 0 1.436840 -0.731963 -0.238500 10 1 0 2.014330 -1.181879 -1.052039 11 6 0 0.809405 -1.504040 0.652450 12 1 0 0.221694 -1.116747 1.473248 13 6 0 0.804972 1.506555 0.652358 14 1 0 0.219316 1.117583 1.473827 15 1 0 0.828761 2.585836 0.620177 16 1 0 0.836930 -2.583247 0.620728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081763 1.806554 0.000000 4 C 1.327473 2.124392 2.126147 0.000000 5 H 2.126146 3.100684 2.523807 1.081763 0.000000 6 H 2.124392 2.516280 3.100684 1.082935 1.806554 7 C 3.844658 3.698372 4.637528 3.582467 4.219524 8 H 4.587841 4.322192 5.486730 4.231515 4.912181 9 C 3.582556 3.160249 4.219254 3.845189 4.637988 10 H 4.232177 3.567814 4.912249 4.589144 5.487891 11 C 3.251229 2.962003 3.557620 3.816689 4.500564 12 H 3.066037 3.144169 3.184078 3.516427 3.971753 13 C 3.816784 4.043128 4.500958 3.251381 3.558188 14 H 3.517670 3.938660 3.973302 3.067026 3.185208 15 H 4.527308 4.845967 5.249121 3.692544 3.808916 16 H 3.692878 3.237920 3.808570 4.527622 5.248937 6 7 8 9 10 6 H 0.000000 7 C 3.160178 0.000000 8 H 3.567139 1.094423 0.000000 9 C 3.699317 1.468240 2.162656 0.000000 10 H 4.324142 2.162657 2.369724 1.094424 0.000000 11 C 4.043418 2.490753 3.405172 1.335504 2.112089 12 H 3.937698 2.799152 3.858703 2.134180 3.097558 13 C 2.961695 1.335504 2.112086 2.490753 3.405172 14 H 3.144568 2.134177 3.097553 2.799152 3.858705 15 H 3.236802 2.127303 2.479566 3.480643 4.289238 16 H 4.846788 3.480643 4.289238 2.127303 2.479568 11 12 13 14 15 11 C 0.000000 12 H 1.081254 0.000000 13 C 3.010598 2.809944 0.000000 14 H 2.809942 2.234332 1.081250 0.000000 15 H 4.090049 3.847777 1.080023 1.804414 0.000000 16 H 1.080023 1.804418 4.090048 3.847774 5.169089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286823 2.1913799 1.6230530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2618711587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230705999E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=9.28D-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 -0.000385491 -0.000261878 0.000031553 2 1 -0.000210156 0.000174116 0.000356571 3 1 0.000144033 0.000177896 -0.000354303 4 6 -0.000386312 0.000260644 0.000031836 5 1 0.000144620 -0.000177013 -0.000354419 6 1 -0.000209569 -0.000175205 0.000356467 7 6 0.000291259 0.000022983 0.000078636 8 1 0.000029193 -0.000004424 0.000033794 9 6 0.000292520 -0.000022827 0.000080245 10 1 0.000029160 0.000004815 0.000034889 11 6 0.000114223 0.000027443 -0.000105541 12 1 0.000006260 -0.000004100 -0.000037197 13 6 0.000115060 -0.000026432 -0.000104529 14 1 0.000006159 0.000003878 -0.000036092 15 1 0.000009495 -0.000001764 -0.000006034 16 1 0.000009547 0.000001869 -0.000005874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386312 RMS 0.000172994 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420150318 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139639 -0.666996 -0.429468 2 1 0 -1.550650 -1.260044 -1.116845 3 1 0 -2.719140 -1.266473 0.258535 4 6 0 -2.141923 0.660477 -0.428848 5 1 0 -2.723482 1.257312 0.259716 6 1 0 -1.554980 1.256190 -1.115669 7 6 0 1.433938 0.736274 -0.238933 8 1 0 2.008897 1.187841 -1.053300 9 6 0 1.436473 -0.731964 -0.238626 10 1 0 2.013654 -1.181882 -1.052333 11 6 0 0.809356 -1.504038 0.652503 12 1 0 0.221980 -1.116745 1.473490 13 6 0 0.804921 1.506552 0.652411 14 1 0 0.219595 1.117581 1.474067 15 1 0 0.828683 2.585835 0.620218 16 1 0 0.836851 -2.583245 0.620769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082174 0.000000 3 H 1.080992 1.804738 0.000000 4 C 1.327475 2.123992 2.125749 0.000000 5 H 2.125749 3.099602 2.523789 1.080992 0.000000 6 H 2.123992 2.516238 3.099602 1.082174 1.804739 7 C 3.843947 3.696455 4.637513 3.581703 4.219511 8 H 4.586931 4.320480 5.486246 4.230527 4.911644 9 C 3.581790 3.158012 4.219240 3.844476 4.637973 10 H 4.231183 3.565744 4.911707 4.588228 5.487403 11 C 3.250826 2.959687 3.558360 3.816345 4.501141 12 H 3.066067 3.142067 3.185705 3.516453 3.973051 13 C 3.816439 4.041415 4.501534 3.250977 3.558926 14 H 3.517691 3.936965 3.974594 3.067050 3.186828 15 H 4.526995 4.844522 5.249585 3.692160 3.809568 16 H 3.692493 3.235788 3.809222 4.527309 5.249401 6 7 8 9 10 6 H 0.000000 7 C 3.157944 0.000000 8 H 3.565078 1.094387 0.000000 9 C 3.697398 1.468241 2.162641 0.000000 10 H 4.322425 2.162640 2.369728 1.094387 0.000000 11 C 4.041704 2.490735 3.405125 1.335472 2.112009 12 H 3.936007 2.799092 3.858608 2.134102 3.097438 13 C 2.959378 1.335472 2.112009 2.490735 3.405124 14 H 3.142461 2.134102 3.097437 2.799094 3.858610 15 H 3.234673 2.127286 2.479506 3.480634 4.289204 16 H 4.845341 3.480634 4.289206 2.127286 2.479506 11 12 13 14 15 11 C 0.000000 12 H 1.081215 0.000000 13 C 3.010594 2.809925 0.000000 14 H 2.809924 2.234327 1.081214 0.000000 15 H 4.090046 3.847760 1.080024 1.804388 0.000000 16 H 1.080024 1.804390 4.090045 3.847757 5.169086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288883 2.1921565 1.6234484 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2731772172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215859810E-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 -0.000389111 -0.000000939 0.000027668 2 1 0.000037596 0.000000812 0.000063629 3 1 -0.000103251 0.000000212 -0.000059059 4 6 -0.000389063 -0.000000301 0.000027757 5 1 -0.000103241 -0.000000506 -0.000059044 6 1 0.000037608 -0.000000728 0.000063644 7 6 0.000305747 0.000000606 0.000058952 8 1 0.000041494 0.000000045 0.000016179 9 6 0.000307247 0.000000354 0.000060139 10 1 0.000041991 0.000000085 0.000016572 11 6 0.000103432 0.000000706 -0.000084075 12 1 -0.000007560 -0.000000030 -0.000018640 13 6 0.000104409 -0.000000359 -0.000083372 14 1 -0.000007095 0.000000011 -0.000018280 15 1 0.000009845 0.000000003 -0.000006080 16 1 0.000009952 0.000000029 -0.000005989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389111 RMS 0.000109849 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 = 0.0007625555 Magnitude of analytic gradient = 0.0007610583 Magnitude of difference = 0.0000048460 Angle between gradients (degrees)= 0.3466 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.692972948 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 = 9.14342 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154945 -0.667012 -0.428307 2 1 0 -1.534453 -1.259879 -1.089079 3 1 0 -2.766083 -1.266580 0.233060 4 6 0 -2.157227 0.660444 -0.427682 5 1 0 -2.770420 1.257283 0.234250 6 1 0 -1.538776 1.256062 -1.087894 7 6 0 1.446186 0.736296 -0.236502 8 1 0 2.028946 1.187866 -1.045370 9 6 0 1.448790 -0.731948 -0.236140 10 1 0 2.033978 -1.181845 -1.044191 11 6 0 0.813213 -1.504019 0.649013 12 1 0 0.217790 -1.116765 1.464309 13 6 0 0.808823 1.506546 0.648952 14 1 0 0.215661 1.117589 1.465080 15 1 0 0.833101 2.585843 0.617186 16 1 0 0.841327 -2.583239 0.617786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083107 0.000000 3 H 1.081840 1.806934 0.000000 4 C 1.327459 2.124367 2.126196 0.000000 5 H 2.126195 3.100794 2.523867 1.081840 0.000000 6 H 2.124366 2.515945 3.100794 1.083107 1.806935 7 C 3.869652 3.687249 4.687772 3.609277 4.274669 8 H 4.618040 4.323330 5.536335 4.264242 4.967511 9 C 3.609440 3.147372 4.274475 3.870246 4.688288 10 H 4.265143 3.569566 4.967810 4.619557 5.537689 11 C 3.266675 2.931229 3.611199 3.829842 4.543044 12 H 3.068248 3.100101 3.231396 3.518353 4.009807 13 C 3.829983 4.020548 4.543474 3.266877 3.611799 14 H 3.519871 3.903713 4.011600 3.069548 3.232821 15 H 4.539003 4.827652 5.286099 3.706881 3.859673 16 H 3.707274 3.210763 3.859406 4.539362 5.285965 6 7 8 9 10 6 H 0.000000 7 C 3.147225 0.000000 8 H 3.568628 1.094437 0.000000 9 C 3.688254 1.468246 2.162665 0.000000 10 H 4.325491 2.162666 2.369717 1.094440 0.000000 11 C 4.020789 2.490743 3.405171 1.335495 2.112108 12 H 3.902508 2.799204 3.858769 2.134237 3.097635 13 C 2.930973 1.335494 2.112104 2.490743 3.405170 14 H 3.100790 2.134234 3.097628 2.799204 3.858771 15 H 3.209582 2.127318 2.479613 3.480657 4.289260 16 H 4.828506 3.480657 4.289261 2.127318 2.479615 11 12 13 14 15 11 C 0.000000 12 H 1.081297 0.000000 13 C 3.010569 2.809962 0.000000 14 H 2.809959 2.234355 1.081292 0.000000 15 H 4.090035 3.847795 1.080037 1.804418 0.000000 16 H 1.080037 1.804424 4.090033 3.847791 5.169089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403805 2.1661421 1.6073269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1246841677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467541630E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-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 -0.000357963 -0.000285920 0.000038366 2 1 -0.000247489 0.000189872 0.000374824 3 1 0.000186159 0.000194698 -0.000372631 4 6 -0.000358801 0.000284772 0.000038688 5 1 0.000186787 -0.000193622 -0.000372737 6 1 -0.000246864 -0.000191143 0.000374744 7 6 0.000273505 0.000024979 0.000077817 8 1 0.000026417 -0.000004708 0.000034729 9 6 0.000275032 -0.000025147 0.000079897 10 1 0.000026315 0.000005195 0.000036173 11 6 0.000103044 0.000029772 -0.000111279 12 1 0.000006662 -0.000004350 -0.000038656 13 6 0.000104018 -0.000028569 -0.000109973 14 1 0.000006469 0.000004048 -0.000037209 15 1 0.000008324 -0.000001856 -0.000006480 16 1 0.000008384 0.000001980 -0.000006272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374824 RMS 0.000179122 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 = 0.462192185 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154491 -0.667013 -0.428235 2 1 0 -1.533060 -1.259855 -1.086783 3 1 0 -2.766576 -1.266568 0.230886 4 6 0 -2.156773 0.660446 -0.427610 5 1 0 -2.770913 1.257272 0.232075 6 1 0 -1.537384 1.256040 -1.085598 7 6 0 1.445746 0.736296 -0.236660 8 1 0 2.028131 1.187868 -1.045746 9 6 0 1.448348 -0.731949 -0.236299 10 1 0 2.033152 -1.181848 -1.044572 11 6 0 0.813170 -1.504017 0.649089 12 1 0 0.218160 -1.116762 1.464632 13 6 0 0.808778 1.506544 0.649028 14 1 0 0.216020 1.117588 1.465398 15 1 0 0.833027 2.585842 0.617248 16 1 0 0.841251 -2.583238 0.617847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082277 0.000000 3 H 1.080997 1.804953 0.000000 4 C 1.327460 2.123930 2.125761 0.000000 5 H 2.125760 3.099612 2.523844 1.080997 0.000000 6 H 2.123930 2.515898 3.099611 1.082277 1.804954 7 C 3.868810 3.685189 4.687614 3.608373 4.274499 8 H 4.616950 4.321471 5.535635 4.263061 4.966736 9 C 3.608533 3.144965 4.274303 3.869400 4.688127 10 H 4.263951 3.567315 4.967027 4.618458 5.536982 11 C 3.266224 2.928765 3.611905 3.829457 4.543596 12 H 3.068337 3.097897 3.233144 3.518430 4.011208 13 C 3.829597 4.018732 4.544024 3.266424 3.612502 14 H 3.519939 3.901941 4.012991 3.069626 3.234558 15 H 4.538652 4.826124 5.286537 3.706451 3.860290 16 H 3.706842 3.208498 3.860023 4.539010 5.286404 6 7 8 9 10 6 H 0.000000 7 C 3.144820 0.000000 8 H 3.566389 1.094399 0.000000 9 C 3.686191 1.468248 2.162649 0.000000 10 H 4.323622 2.162648 2.369722 1.094399 0.000000 11 C 4.018974 2.490724 3.405119 1.335460 2.112022 12 H 3.900743 2.799140 3.858667 2.134154 3.097505 13 C 2.928507 1.335460 2.112021 2.490724 3.405117 14 H 3.098576 2.134154 3.097504 2.799142 3.858669 15 H 3.207321 2.127299 2.479547 3.480647 4.289223 16 H 4.826974 3.480647 4.289226 2.127299 2.479547 11 12 13 14 15 11 C 0.000000 12 H 1.081256 0.000000 13 C 3.010564 2.809942 0.000000 14 H 2.809940 2.234351 1.081254 0.000000 15 H 4.090031 3.847778 1.080038 1.804391 0.000000 16 H 1.080038 1.804395 4.090030 3.847774 5.169086 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405625 2.1670232 1.6077863 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1372728999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450049393E-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 -0.000361945 -0.000001096 0.000033213 2 1 0.000037649 0.000000965 0.000068689 3 1 -0.000098782 0.000000364 -0.000063331 4 6 -0.000361857 -0.000000063 0.000033351 5 1 -0.000098765 -0.000000638 -0.000063309 6 1 0.000037669 -0.000000887 0.000068713 7 6 0.000289798 0.000000624 0.000056338 8 1 0.000039734 0.000000033 0.000015906 9 6 0.000291669 0.000000286 0.000057844 10 1 0.000040351 0.000000092 0.000016404 11 6 0.000090803 0.000000450 -0.000087329 12 1 -0.000008178 -0.000000085 -0.000018849 13 6 0.000091992 -0.000000139 -0.000086450 14 1 -0.000007605 0.000000064 -0.000018396 15 1 0.000008665 0.000000023 -0.000006455 16 1 0.000008800 0.000000006 -0.000006340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361945 RMS 0.000103696 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 = 0.0007206338 Magnitude of analytic gradient = 0.0007184248 Magnitude of difference = 0.0000063868 Angle between gradients (degrees)= 0.4772 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 = 0.765733151 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40464 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169433 -0.667029 -0.426910 2 1 0 -1.516962 -1.259684 -1.056601 3 1 0 -2.812710 -1.266676 0.203267 4 6 0 -2.171709 0.660414 -0.426278 5 1 0 -2.817037 1.257250 0.204471 6 1 0 -1.521274 1.255903 -1.055401 7 6 0 1.457838 0.736318 -0.234226 8 1 0 2.048026 1.187891 -1.037708 9 6 0 1.460530 -0.731933 -0.233794 10 1 0 2.053400 -1.181810 -1.036256 11 6 0 0.816792 -1.504008 0.645423 12 1 0 0.213722 -1.116804 1.455159 13 6 0 0.812456 1.506547 0.645403 14 1 0 0.211908 1.117619 1.456179 15 1 0 0.837167 2.585861 0.614002 16 1 0 0.845468 -2.583242 0.614667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083268 0.000000 3 H 1.081899 1.807285 0.000000 4 C 1.327445 2.124330 2.126237 0.000000 5 H 2.126236 3.100879 2.523929 1.081899 0.000000 6 H 2.124330 2.515591 3.100880 1.083268 1.807285 7 C 3.894047 3.675563 4.737190 3.635417 4.328785 8 H 4.647662 4.324364 5.584950 4.296305 5.021618 9 C 3.635675 3.133846 4.328689 3.894719 4.737774 10 H 4.297514 3.571270 5.022216 4.649453 5.586553 11 C 3.281459 2.898791 3.664029 3.842447 4.585160 12 H 3.069838 3.053624 3.278564 3.519742 4.047943 13 C 3.842649 3.996880 4.585639 3.281720 3.664668 14 H 3.521616 3.867121 4.050057 3.071532 3.280362 15 H 4.550212 4.808436 5.322814 3.720600 3.909748 16 H 3.721073 3.182141 3.909587 4.550630 5.322742 6 7 8 9 10 6 H 0.000000 7 C 3.133593 0.000000 8 H 3.569992 1.094451 0.000000 9 C 3.676641 1.468254 2.162673 0.000000 10 H 4.326790 2.162675 2.369708 1.094454 0.000000 11 C 3.997057 2.490740 3.405171 1.335486 2.112122 12 H 3.865600 2.799270 3.858844 2.134296 3.097707 13 C 2.898596 1.335484 2.112117 2.490740 3.405170 14 H 3.054681 2.134291 3.097699 2.799269 3.858846 15 H 3.180871 2.127330 2.479646 3.480675 4.289280 16 H 4.809328 3.480675 4.289281 2.127330 2.479649 11 12 13 14 15 11 C 0.000000 12 H 1.081338 0.000000 13 C 3.010558 2.810011 0.000000 14 H 2.810006 2.234424 1.081332 0.000000 15 H 4.090040 3.847851 1.080053 1.804423 0.000000 16 H 1.080053 1.804430 4.090038 3.847845 5.169109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526274 2.1420826 1.5921532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968178723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727921444E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000339066 -0.000303722 0.000040121 2 1 -0.000284149 0.000201350 0.000380824 3 1 0.000226379 0.000207414 -0.000379721 4 6 -0.000339840 0.000302634 0.000040508 5 1 0.000227016 -0.000206128 -0.000379785 6 1 -0.000283525 -0.000202829 0.000380810 7 6 0.000257948 0.000025186 0.000075571 8 1 0.000024166 -0.000004647 0.000033982 9 6 0.000259798 -0.000025708 0.000078214 10 1 0.000023995 0.000005243 0.000035826 11 6 0.000098173 0.000030120 -0.000110548 12 1 0.000007249 -0.000004313 -0.000037947 13 6 0.000099300 -0.000028671 -0.000108909 14 1 0.000006962 0.000003924 -0.000036117 15 1 0.000007760 -0.000001809 -0.000006547 16 1 0.000007834 0.000001955 -0.000006281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380824 RMS 0.000184069 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 = 0.511717221 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168925 -0.667029 -0.426835 2 1 0 -1.515549 -1.259661 -1.054088 3 1 0 -2.813124 -1.266662 0.200870 4 6 0 -2.171202 0.660415 -0.426202 5 1 0 -2.817451 1.257237 0.202074 6 1 0 -1.519861 1.255881 -1.052887 7 6 0 1.457339 0.736318 -0.234412 8 1 0 2.047095 1.187893 -1.038158 9 6 0 1.460027 -0.731935 -0.233982 10 1 0 2.052454 -1.181814 -1.036714 11 6 0 0.816752 -1.504006 0.645523 12 1 0 0.214157 -1.116802 1.455558 13 6 0 0.812414 1.506545 0.645502 14 1 0 0.212329 1.117618 1.456570 15 1 0 0.837094 2.585860 0.614083 16 1 0 0.845392 -2.583241 0.614746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082386 0.000000 3 H 1.081002 1.805178 0.000000 4 C 1.327446 2.123868 2.125773 0.000000 5 H 2.125773 3.099624 2.523904 1.081002 0.000000 6 H 2.123867 2.515546 3.099623 1.082386 1.805179 7 C 3.893097 3.673400 4.736904 3.634399 4.328476 8 H 4.646426 4.322407 5.584063 4.294968 5.020636 9 C 3.634653 3.131313 4.328377 3.893765 4.737485 10 H 4.296161 3.568894 5.021221 4.648204 5.585654 11 C 3.280968 2.896206 3.664703 3.842028 4.585688 12 H 3.069981 3.051330 3.280416 3.519867 4.049436 13 C 3.842228 3.994986 4.586164 3.281226 3.665338 14 H 3.521726 3.865284 4.051536 3.071658 3.282197 15 H 4.549830 4.806844 5.323229 3.720131 3.910331 16 H 3.720601 3.179766 3.910168 4.550244 5.323156 6 7 8 9 10 6 H 0.000000 7 C 3.131065 0.000000 8 H 3.567634 1.094413 0.000000 9 C 3.674473 1.468256 2.162657 0.000000 10 H 4.324818 2.162656 2.369713 1.094413 0.000000 11 C 3.995164 2.490721 3.405120 1.335449 2.112034 12 H 3.863773 2.799206 3.858743 2.134211 3.097576 13 C 2.896008 1.335449 2.112034 2.490720 3.405117 14 H 3.052372 2.134211 3.097575 2.799207 3.858745 15 H 3.178501 2.127311 2.479580 3.480664 4.289242 16 H 4.807732 3.480664 4.289246 2.127310 2.479580 11 12 13 14 15 11 C 0.000000 12 H 1.081297 0.000000 13 C 3.010554 2.809992 0.000000 14 H 2.809989 2.234421 1.081294 0.000000 15 H 4.090037 3.847836 1.080054 1.804397 0.000000 16 H 1.080054 1.804402 4.090035 3.847830 5.169108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527814 2.1430434 1.5926629 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0103773406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708361585E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343278 -0.000001303 0.000033542 2 1 0.000034308 0.000001109 0.000071035 3 1 -0.000092359 0.000000552 -0.000065790 4 6 -0.000343112 0.000000196 0.000033787 5 1 -0.000092329 -0.000000803 -0.000065750 6 1 0.000034343 -0.000001046 0.000071077 7 6 0.000274862 0.000000641 0.000053897 8 1 0.000037553 0.000000024 0.000015265 9 6 0.000277180 0.000000218 0.000055797 10 1 0.000038316 0.000000095 0.000015892 11 6 0.000085692 0.000000252 -0.000085562 12 1 -0.000007683 -0.000000134 -0.000018271 13 6 0.000087130 0.000000054 -0.000084487 14 1 -0.000006980 0.000000116 -0.000017704 15 1 0.000008094 0.000000041 -0.000006438 16 1 0.000008264 -0.000000012 -0.000006290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343278 RMS 0.000098755 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 = 0.0006870917 Magnitude of analytic gradient = 0.0006841945 Magnitude of difference = 0.0000079441 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 = 0.822059636 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66585 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183908 -0.667045 -0.425541 2 1 0 -1.500959 -1.259496 -1.022452 3 1 0 -2.857859 -1.266767 0.171668 4 6 0 -2.186175 0.660384 -0.424894 5 1 0 -2.862167 1.257217 0.172900 6 1 0 -1.505250 1.255744 -1.021222 7 6 0 1.469367 0.736341 -0.231961 8 1 0 2.066713 1.187916 -1.030153 9 6 0 1.472172 -0.731920 -0.231437 10 1 0 2.072531 -1.181776 -1.028342 11 6 0 0.820452 -1.504004 0.641857 12 1 0 0.209981 -1.116864 1.446109 13 6 0 0.816186 1.506556 0.641888 14 1 0 0.208574 1.117671 1.447452 15 1 0 0.841261 2.585888 0.610788 16 1 0 0.849661 -2.583253 0.611540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.081912 1.807526 0.000000 4 C 1.327431 2.124272 2.126254 0.000000 5 H 2.126253 3.100902 2.523988 1.081912 0.000000 6 H 2.124272 2.515244 3.100903 1.083384 1.807527 7 C 3.918340 3.664844 4.785420 3.661418 4.381485 8 H 4.676988 4.326450 5.632162 4.328011 5.074051 9 C 3.661804 3.121466 4.381521 3.919111 4.786089 10 H 4.329618 3.574340 5.075036 4.679132 5.634085 11 C 3.296365 2.866821 3.715822 3.855170 4.626656 12 H 3.071826 3.006901 3.325404 3.521480 4.086002 13 C 3.855453 3.973693 4.627206 3.296696 3.716504 14 H 3.523817 3.830646 4.088543 3.074022 3.327673 15 H 4.561491 4.789618 5.359036 3.734377 3.958849 16 H 3.734961 3.153994 3.958829 4.561981 5.359037 6 7 8 9 10 6 H 0.000000 7 C 3.121067 0.000000 8 H 3.572618 1.094464 0.000000 9 C 3.666007 1.468264 2.162682 0.000000 10 H 4.329211 2.162684 2.369700 1.094468 0.000000 11 C 3.973780 2.490742 3.405174 1.335475 2.112131 12 H 3.828708 2.799347 3.858929 2.134354 3.097775 13 C 2.866690 1.335474 2.112125 2.490741 3.405173 14 H 3.008423 2.134348 3.097764 2.799345 3.858931 15 H 3.152594 2.127338 2.479666 3.480695 4.289296 16 H 4.790555 3.480695 4.289299 2.127337 2.479669 11 12 13 14 15 11 C 0.000000 12 H 1.081376 0.000000 13 C 3.010563 2.810087 0.000000 14 H 2.810081 2.234535 1.081369 0.000000 15 H 4.090062 3.847940 1.080070 1.804428 0.000000 16 H 1.080070 1.804437 4.090059 3.847932 5.169147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650534 2.1184081 1.5771603 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8716911154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018034188E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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 -0.000326252 -0.000306108 0.000036929 2 1 -0.000307436 0.000202362 0.000365813 3 1 0.000252576 0.000209610 -0.000366403 4 6 -0.000326799 0.000305059 0.000037413 5 1 0.000253146 -0.000208123 -0.000366368 6 1 -0.000306893 -0.000204049 0.000365929 7 6 0.000242995 0.000024053 0.000071952 8 1 0.000022125 -0.000004327 0.000031841 9 6 0.000245239 -0.000024981 0.000075286 10 1 0.000021874 0.000005054 0.000034161 11 6 0.000098440 0.000029052 -0.000103816 12 1 0.000008096 -0.000004068 -0.000035530 13 6 0.000099738 -0.000027289 -0.000101798 14 1 0.000007701 0.000003583 -0.000033253 15 1 0.000007679 -0.000001682 -0.000006246 16 1 0.000007772 0.000001854 -0.000005908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366403 RMS 0.000182853 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 = 0.553001419 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183364 -0.667045 -0.425456 2 1 0 -1.499532 -1.259475 -1.019761 3 1 0 -2.858219 -1.266752 0.169100 4 6 0 -2.185630 0.660385 -0.424809 5 1 0 -2.862527 1.257204 0.170332 6 1 0 -1.503822 1.255725 -1.018530 7 6 0 1.468832 0.736341 -0.232168 8 1 0 2.065715 1.187917 -1.030655 9 6 0 1.471631 -0.731921 -0.231647 10 1 0 2.071511 -1.181780 -1.028857 11 6 0 0.820411 -1.504002 0.641969 12 1 0 0.210453 -1.116864 1.446559 13 6 0 0.816141 1.506555 0.641998 14 1 0 0.209026 1.117672 1.447891 15 1 0 0.841185 2.585888 0.610876 16 1 0 0.849580 -2.583253 0.611625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082496 0.000000 3 H 1.081007 1.805402 0.000000 4 C 1.327432 2.123808 2.125785 0.000000 5 H 2.125785 3.099638 2.523961 1.081007 0.000000 6 H 2.123807 2.515204 3.099637 1.082496 1.805402 7 C 3.917319 3.662617 4.785057 3.660324 4.381093 8 H 4.675663 4.324446 5.631159 4.326578 5.072943 9 C 3.660704 3.118853 4.381124 3.918084 4.785722 10 H 4.328164 3.571899 5.073910 4.677788 5.633066 11 C 3.295839 2.864136 3.716479 3.854721 4.627174 12 H 3.071992 3.004516 3.327329 3.521625 4.087562 13 C 3.855000 3.971739 4.627720 3.296167 3.717156 14 H 3.523942 3.828746 4.090083 3.074165 3.329574 15 H 4.561080 4.787979 5.359440 3.733874 3.959415 16 H 3.734453 3.151529 3.959391 4.561566 5.359440 6 7 8 9 10 6 H 0.000000 7 C 3.118460 0.000000 8 H 3.570202 1.094428 0.000000 9 C 3.663774 1.468265 2.162667 0.000000 10 H 4.327186 2.162666 2.369705 1.094428 0.000000 11 C 3.971827 2.490723 3.405126 1.335440 2.112045 12 H 3.826824 2.799287 3.858834 2.134273 3.097649 13 C 2.864001 1.335440 2.112045 2.490723 3.405122 14 H 3.006017 2.134273 3.097648 2.799288 3.858835 15 H 3.150136 2.127319 2.479601 3.480684 4.289260 16 H 4.788910 3.480685 4.289265 2.127318 2.479601 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 C 3.010561 2.810071 0.000000 14 H 2.810067 2.234536 1.081334 0.000000 15 H 4.090061 3.847928 1.080071 1.804405 0.000000 16 H 1.080071 1.804410 4.090058 3.847921 5.169148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651840 2.1194164 1.5777014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857209116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998316036E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330424 -0.000001540 0.000029111 2 1 0.000028168 0.000001219 0.000070029 3 1 -0.000084108 0.000000753 -0.000065691 4 6 -0.000330128 0.000000460 0.000029556 5 1 -0.000084057 -0.000000976 -0.000065621 6 1 0.000028226 -0.000001179 0.000070107 7 6 0.000259613 0.000000642 0.000051217 8 1 0.000034860 0.000000017 0.000014198 9 6 0.000262477 0.000000163 0.000053609 10 1 0.000035798 0.000000093 0.000014983 11 6 0.000086610 0.000000125 -0.000078901 12 1 -0.000006231 -0.000000169 -0.000016906 13 6 0.000088342 0.000000205 -0.000077610 14 1 -0.000005374 0.000000158 -0.000016203 15 1 0.000008007 0.000000054 -0.000006035 16 1 0.000008220 -0.000000023 -0.000005843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330424 RMS 0.000094334 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 = 0.0006568938 Magnitude of analytic gradient = 0.0006535664 Magnitude of difference = 0.0000090725 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 = 0.855989554 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92699 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198747 -0.667063 -0.424376 2 1 0 -1.487537 -1.259327 -0.987650 3 1 0 -2.901190 -1.266850 0.138927 4 6 0 -2.200995 0.660352 -0.423702 5 1 0 -2.905462 1.257182 0.140210 6 1 0 -1.491788 1.255594 -0.986365 7 6 0 1.480858 0.736364 -0.229704 8 1 0 2.084895 1.187940 -1.022860 9 6 0 1.483811 -0.731907 -0.229056 10 1 0 2.091293 -1.181746 -1.020573 11 6 0 0.824485 -1.504003 0.638481 12 1 0 0.207026 -1.116939 1.437462 13 6 0 0.820307 1.506572 0.638577 14 1 0 0.206147 1.117743 1.439230 15 1 0 0.845660 2.585921 0.607696 16 1 0 0.854192 -2.583269 0.608567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083455 0.000000 3 H 1.081887 1.807663 0.000000 4 C 1.327417 2.124201 2.126248 0.000000 5 H 2.126246 3.100871 2.524036 1.081886 0.000000 6 H 2.124201 2.514925 3.100874 1.083456 1.807664 7 C 3.942968 3.656315 4.832297 3.687744 4.432595 8 H 4.706252 4.330430 5.677744 4.359609 5.124567 9 C 3.688304 3.111679 4.432810 3.943865 4.833069 10 H 4.361741 3.579822 5.126067 4.708854 5.680083 11 C 3.312109 2.837184 3.766490 3.868617 4.667432 12 H 3.075154 2.961923 3.371894 3.524380 4.123941 13 C 3.869011 3.952336 4.668089 3.312520 3.767217 14 H 3.527333 3.795889 4.127058 3.077995 3.374760 15 H 4.573346 4.772303 5.394671 3.748827 4.006870 16 H 3.749567 3.128007 4.007045 4.573928 5.394758 6 7 8 9 10 6 H 0.000000 7 C 3.111071 0.000000 8 H 3.577509 1.094476 0.000000 9 C 3.657577 1.468275 2.162693 0.000000 10 H 4.333620 2.162695 2.369695 1.094480 0.000000 11 C 3.952293 2.490747 3.405179 1.335464 2.112134 12 H 3.793391 2.799433 3.859020 2.134411 3.097837 13 C 2.837113 1.335462 2.112127 2.490746 3.405177 14 H 2.964034 2.134403 3.097823 2.799430 3.859022 15 H 3.126414 2.127340 2.479670 3.480715 4.289309 16 H 4.773290 3.480714 4.289312 2.127339 2.479674 11 12 13 14 15 11 C 0.000000 12 H 1.081409 0.000000 13 C 3.010578 2.810185 0.000000 14 H 2.810176 2.234682 1.081400 0.000000 15 H 4.090095 3.848056 1.080088 1.804432 0.000000 16 H 1.080088 1.804443 4.090091 3.848045 5.169197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772727 2.0944488 1.5620367 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7431292080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347809425E-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 -0.000316517 -0.000295373 0.000029598 2 1 -0.000316323 0.000194559 0.000334975 3 1 0.000264152 0.000202755 -0.000337388 4 6 -0.000316638 0.000294345 0.000030238 5 1 0.000264560 -0.000201035 -0.000337179 6 1 -0.000315965 -0.000196493 0.000335302 7 6 0.000227649 0.000021596 0.000066621 8 1 0.000020290 -0.000003763 0.000028356 9 6 0.000230394 -0.000022991 0.000070804 10 1 0.000019957 0.000004642 0.000031245 11 6 0.000101815 0.000026627 -0.000091843 12 1 0.000008930 -0.000003642 -0.000031658 13 6 0.000103322 -0.000024476 -0.000089395 14 1 0.000008423 0.000003050 -0.000028858 15 1 0.000007917 -0.000001486 -0.000005623 16 1 0.000008035 0.000001686 -0.000005195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337388 RMS 0.000175883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579963587 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198191 -0.667062 -0.424280 2 1 0 -1.486132 -1.259312 -0.984847 3 1 0 -2.901509 -1.266834 0.136262 4 6 0 -2.200440 0.660353 -0.423606 5 1 0 -2.905782 1.257170 0.137546 6 1 0 -1.490384 1.255579 -0.983561 7 6 0 1.480320 0.736364 -0.229919 8 1 0 2.083901 1.187940 -1.023378 9 6 0 1.483265 -0.731909 -0.229276 10 1 0 2.090269 -1.181749 -1.021108 11 6 0 0.824437 -1.504003 0.638591 12 1 0 0.207493 -1.116940 1.437923 13 6 0 0.820254 1.506572 0.638684 14 1 0 0.206586 1.117746 1.439675 15 1 0 0.845577 2.585922 0.607779 16 1 0 0.854102 -2.583270 0.608646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082600 0.000000 3 H 1.081013 1.805612 0.000000 4 C 1.327418 2.123756 2.125794 0.000000 5 H 2.125794 3.099653 2.524008 1.081013 0.000000 6 H 2.123755 2.514895 3.099652 1.082600 1.805612 7 C 3.941932 3.654105 4.831906 3.686636 4.432174 8 H 4.704920 4.328472 5.676706 4.358171 5.123424 9 C 3.687188 3.109078 4.432382 3.942821 4.832673 10 H 4.360275 3.577426 5.124899 4.707497 5.679025 11 C 3.311562 2.834459 3.767128 3.868149 4.667939 12 H 3.075306 2.959469 3.373823 3.524515 4.125514 13 C 3.868539 3.950366 4.668590 3.311969 3.767850 14 H 3.527438 3.793943 4.128603 3.078116 3.376658 15 H 4.572918 4.770655 5.395064 3.748305 4.007418 16 H 3.749037 3.125505 4.007588 4.573495 5.395150 6 7 8 9 10 6 H 0.000000 7 C 3.108480 0.000000 8 H 3.575147 1.094444 0.000000 9 C 3.655358 1.468276 2.162679 0.000000 10 H 4.331634 2.162678 2.369699 1.094444 0.000000 11 C 3.950325 2.490731 3.405136 1.335432 2.112056 12 H 3.791467 2.799379 3.858936 2.134338 3.097722 13 C 2.834383 1.335432 2.112056 2.490729 3.405131 14 H 2.961550 2.134337 3.097720 2.799380 3.858936 15 H 3.123922 2.127323 2.479611 3.480705 4.289275 16 H 4.771634 3.480705 4.289281 2.127322 2.479610 11 12 13 14 15 11 C 0.000000 12 H 1.081374 0.000000 13 C 3.010578 2.810173 0.000000 14 H 2.810167 2.234687 1.081369 0.000000 15 H 4.090096 3.848049 1.080090 1.804412 0.000000 16 H 1.080089 1.804419 4.090092 3.848039 5.169199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773930 2.0954573 1.5625809 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7570506244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329607455E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320361 -0.000001715 0.000021045 2 1 0.000020409 0.000001243 0.000065712 3 1 -0.000074681 0.000000896 -0.000062843 4 6 -0.000319849 0.000000640 0.000021816 5 1 -0.000074596 -0.000001090 -0.000062721 6 1 0.000020504 -0.000001232 0.000065845 7 6 0.000243012 0.000000614 0.000047905 8 1 0.000031657 0.000000015 0.000012709 9 6 0.000246554 0.000000129 0.000050918 10 1 0.000032814 0.000000083 0.000013690 11 6 0.000091441 0.000000078 -0.000068178 12 1 -0.000004116 -0.000000182 -0.000014880 13 6 0.000093530 0.000000303 -0.000066650 14 1 -0.000003065 0.000000182 -0.000014010 15 1 0.000008240 0.000000060 -0.000005304 16 1 0.000008507 -0.000000025 -0.000005054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320361 RMS 0.000089951 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 = 0.0006264655 Magnitude of analytic gradient = 0.0006231970 Magnitude of difference = 0.0000093206 Angle between gradients (degrees)= 0.8004 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 = 0.872875972 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18805 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214238 -0.667083 -0.423568 2 1 0 -1.477482 -1.259191 -0.953222 3 1 0 -2.942485 -1.266920 0.105778 4 6 0 -2.216453 0.660319 -0.422845 5 1 0 -2.946696 1.257142 0.107155 6 1 0 -1.481665 1.255461 -0.951836 7 6 0 1.492362 0.736388 -0.227463 8 1 0 2.102445 1.187964 -1.015992 9 6 0 1.495513 -0.731895 -0.226647 10 1 0 2.109616 -1.181719 -1.013062 11 6 0 0.829116 -1.504002 0.635441 12 1 0 0.205210 -1.117020 1.429474 13 6 0 0.825054 1.506591 0.635620 14 1 0 0.205033 1.117830 1.431809 15 1 0 0.850584 2.585958 0.604863 16 1 0 0.859294 -2.583284 0.605902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083483 0.000000 3 H 1.081830 1.807699 0.000000 4 C 1.327404 2.124122 2.126221 0.000000 5 H 2.126217 3.100793 2.524066 1.081828 0.000000 6 H 2.124124 2.514655 3.100798 1.083485 1.807699 7 C 3.968258 3.650895 4.877721 3.714737 4.482007 8 H 4.735601 4.336863 5.721551 4.391255 5.173013 9 C 3.715539 3.105583 4.482476 3.969313 4.878618 10 H 4.394095 3.588433 5.175209 4.738812 5.724441 11 C 3.329255 2.811437 3.815983 3.883265 4.707415 12 H 3.080574 2.920429 3.417986 3.529089 4.161693 13 C 3.883817 3.933909 4.708232 3.329758 3.816752 14 H 3.532876 3.764234 4.165605 3.084259 3.421624 15 H 4.586184 4.757383 5.429653 3.764437 4.053739 16 H 3.765399 3.105577 4.054190 4.586883 5.429841 6 7 8 9 10 6 H 0.000000 7 C 3.104673 0.000000 8 H 3.585320 1.094486 0.000000 9 C 3.652270 1.468287 2.162705 0.000000 10 H 4.340611 2.162707 2.369696 1.094492 0.000000 11 C 3.933675 2.490752 3.405185 1.335452 2.112134 12 H 3.760964 2.799522 3.859114 2.134465 3.097892 13 C 2.811412 1.335450 2.112125 2.490751 3.405182 14 H 2.923296 2.134455 3.097874 2.799518 3.859114 15 H 3.103695 2.127336 2.479660 3.480732 4.289317 16 H 4.758424 3.480731 4.289321 2.127334 2.479664 11 12 13 14 15 11 C 0.000000 12 H 1.081435 0.000000 13 C 3.010596 2.810293 0.000000 14 H 2.810282 2.234851 1.081424 0.000000 15 H 4.090131 3.848186 1.080107 1.804433 0.000000 16 H 1.080107 1.804446 4.090126 3.848171 5.169249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889221 2.0697296 1.5465666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062026661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000001 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725717879E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306468 -0.000273397 0.000019759 2 1 -0.000309749 0.000179333 0.000293467 3 1 0.000260410 0.000188041 -0.000297364 4 6 -0.000305908 0.000272370 0.000020643 5 1 0.000260529 -0.000186016 -0.000296889 6 1 -0.000309708 -0.000181594 0.000294098 7 6 0.000211070 0.000018156 0.000059604 8 1 0.000018575 -0.000003031 0.000023889 9 6 0.000214478 -0.000020099 0.000064869 10 1 0.000018169 0.000004091 0.000027471 11 6 0.000105825 0.000023265 -0.000076495 12 1 0.000009551 -0.000003118 -0.000026965 13 6 0.000107619 -0.000020638 -0.000073531 14 1 0.000008935 0.000002399 -0.000023526 15 1 0.000008259 -0.000001249 -0.000004788 16 1 0.000008414 0.000001486 -0.000004241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309749 RMS 0.000163733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587821323 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213698 -0.667082 -0.423459 2 1 0 -1.476130 -1.259181 -0.950374 3 1 0 -2.942782 -1.266904 0.103088 4 6 0 -2.215913 0.660320 -0.422736 5 1 0 -2.946994 1.257131 0.104465 6 1 0 -1.480315 1.255449 -0.948987 7 6 0 1.491852 0.736387 -0.227675 8 1 0 2.101517 1.187964 -1.016491 9 6 0 1.494993 -0.731897 -0.226865 10 1 0 2.108649 -1.181722 -1.013584 11 6 0 0.829059 -1.504003 0.635538 12 1 0 0.205638 -1.117023 1.429912 13 6 0 0.824991 1.506592 0.635713 14 1 0 0.205425 1.117835 1.432225 15 1 0 0.850493 2.585961 0.604930 16 1 0 0.859194 -2.583286 0.605963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082694 0.000000 3 H 1.081019 1.805799 0.000000 4 C 1.327404 2.123715 2.125800 0.000000 5 H 2.125800 3.099669 2.524039 1.081019 0.000000 6 H 2.123713 2.514634 3.099668 1.082693 1.805799 7 C 3.967261 3.648768 4.877352 3.713672 4.481612 8 H 4.734338 4.335026 5.720559 4.389892 5.171923 9 C 3.714464 3.103074 4.482071 3.968307 4.878244 10 H 4.392697 3.586174 5.174087 4.737517 5.723423 11 C 3.328705 2.808728 3.816609 3.882795 4.707916 12 H 3.080684 2.917930 3.419865 3.529187 4.163233 13 C 3.883340 3.931963 4.708725 3.329202 3.817372 14 H 3.532937 3.762261 4.167109 3.084327 3.423462 15 H 4.585753 4.755761 5.430042 3.763912 4.054277 16 H 3.764865 3.103092 4.054722 4.586446 5.430227 6 7 8 9 10 6 H 0.000000 7 C 3.102176 0.000000 8 H 3.583103 1.094460 0.000000 9 C 3.650132 1.468288 2.162694 0.000000 10 H 4.338737 2.162692 2.369699 1.094461 0.000000 11 C 3.931730 2.490739 3.405149 1.335423 2.112065 12 H 3.759019 2.799477 3.859043 2.134402 3.097792 13 C 2.808698 1.335424 2.112065 2.490738 3.405142 14 H 2.920757 2.134400 3.097788 2.799477 3.859043 15 H 3.101223 2.127321 2.479609 3.480724 4.289287 16 H 4.756791 3.480724 4.289295 2.127319 2.479608 11 12 13 14 15 11 C 0.000000 12 H 1.081406 0.000000 13 C 3.010598 2.810286 0.000000 14 H 2.810279 2.234860 1.081400 0.000000 15 H 4.090135 3.848185 1.080109 1.804418 0.000000 16 H 1.080108 1.804426 4.090129 3.848171 5.169254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890450 2.0706932 1.5470867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6194828409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710217870E-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 -0.000309813 -0.000001810 0.000011180 2 1 0.000012490 0.000001187 0.000059022 3 1 -0.000064979 0.000000963 -0.000057858 4 6 -0.000308989 0.000000716 0.000012436 5 1 -0.000064844 -0.000001125 -0.000057657 6 1 0.000012638 -0.000001210 0.000059238 7 6 0.000224407 0.000000558 0.000043690 8 1 0.000028050 0.000000016 0.000010886 9 6 0.000228831 0.000000119 0.000047509 10 1 0.000029490 0.000000066 0.000012120 11 6 0.000097437 0.000000122 -0.000055060 12 1 -0.000001751 -0.000000169 -0.000012464 13 6 0.000099994 0.000000340 -0.000053247 14 1 -0.000000447 0.000000187 -0.000011384 15 1 0.000008575 0.000000059 -0.000004368 16 1 0.000008912 -0.000000019 -0.000004043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309813 RMS 0.000085245 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 = 0.0005933788 Magnitude of analytic gradient = 0.0005905931 Magnitude of difference = 0.0000087728 Angle between gradients (degrees)= 0.8051 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868880941 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44905 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230503 -0.667107 -0.423212 2 1 0 -1.471049 -1.259093 -0.919915 3 1 0 -2.981722 -1.266978 0.072795 4 6 0 -2.232662 0.660283 -0.422404 5 1 0 -2.985826 1.257097 0.074333 6 1 0 -1.475119 1.255344 -0.918358 7 6 0 1.503854 0.736411 -0.225275 8 1 0 2.119180 1.187988 -1.009732 9 6 0 1.507277 -0.731884 -0.224224 10 1 0 2.127411 -1.181700 -1.005912 11 6 0 0.834469 -1.503996 0.632845 12 1 0 0.204734 -1.117097 1.422332 13 6 0 0.830564 1.506611 0.633131 14 1 0 0.205515 1.117927 1.425441 15 1 0 0.856150 2.585997 0.602389 16 1 0 0.865106 -2.583292 0.603669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083482 0.000000 3 H 1.081757 1.807670 0.000000 4 C 1.327391 2.124047 2.126181 0.000000 5 H 2.126176 3.100692 2.524079 1.081754 0.000000 6 H 2.124051 2.514441 3.100701 1.083485 1.807671 7 C 3.994304 3.648919 4.921667 3.742487 4.529692 8 H 4.764990 4.345805 5.763500 4.422890 5.219298 9 C 3.743634 3.103604 4.530525 3.995566 4.922719 10 H 4.426710 3.600320 5.222464 4.769028 5.767136 11 C 3.348088 2.790422 3.864343 3.899352 4.746601 12 H 3.088511 2.883493 3.463700 3.535962 4.199235 13 C 3.900134 3.918992 4.747663 3.348698 3.865145 14 H 3.540911 3.736548 4.204273 3.093328 3.468361 15 H 4.600214 4.745311 5.463986 3.781446 4.099463 16 H 3.782730 3.087464 4.100317 4.601062 5.464290 6 7 8 9 10 6 H 0.000000 7 C 3.102247 0.000000 8 H 3.596092 1.094496 0.000000 9 C 3.650422 1.468299 2.162719 0.000000 10 H 4.350296 2.162723 2.369706 1.094503 0.000000 11 C 3.918467 2.490757 3.405190 1.335438 2.112131 12 H 3.732186 2.799609 3.859204 2.134515 3.097939 13 C 2.790418 1.335436 2.112120 2.490755 3.405187 14 H 2.887354 2.134502 3.097917 2.799603 3.859203 15 H 3.085146 2.127326 2.479638 3.480745 4.289321 16 H 4.746404 3.480744 4.289327 2.127324 2.479642 11 12 13 14 15 11 C 0.000000 12 H 1.081456 0.000000 13 C 3.010610 2.810399 0.000000 14 H 2.810386 2.235026 1.081441 0.000000 15 H 4.090163 3.848318 1.080126 1.804430 0.000000 16 H 1.080126 1.804448 4.090156 3.848298 5.169297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997165 2.0440926 1.5306909 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584204756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000001 0.000270 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156769702E-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 -0.000293372 -0.000246083 0.000009499 2 1 -0.000292653 0.000160693 0.000249494 3 1 0.000246533 0.000169521 -0.000254379 4 6 -0.000291824 0.000245025 0.000010751 5 1 0.000246207 -0.000167049 -0.000253532 6 1 -0.000293083 -0.000163429 0.000250529 7 6 0.000192946 0.000014112 0.000051140 8 1 0.000016948 -0.000002211 0.000018871 9 6 0.000197277 -0.000016705 0.000057828 10 1 0.000016497 0.000003489 0.000023325 11 6 0.000108121 0.000019400 -0.000060062 12 1 0.000009776 -0.000002576 -0.000022097 13 6 0.000110351 -0.000016176 -0.000056434 14 1 0.000009076 0.000001712 -0.000017862 15 1 0.000008498 -0.000000994 -0.000003884 16 1 0.000008702 0.000001271 -0.000003186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293372 RMS 0.000148932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573419263 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230002 -0.667106 -0.423096 2 1 0 -1.469796 -1.259089 -0.917101 3 1 0 -2.981997 -1.266962 0.070154 4 6 0 -2.232161 0.660284 -0.422288 5 1 0 -2.986103 1.257089 0.071692 6 1 0 -1.473868 1.255335 -0.915542 7 6 0 1.503395 0.736411 -0.225472 8 1 0 2.118360 1.187988 -1.010186 9 6 0 1.506806 -0.731885 -0.224429 10 1 0 2.126542 -1.181702 -1.006395 11 6 0 0.834405 -1.503998 0.632922 12 1 0 0.205105 -1.117102 1.422723 13 6 0 0.830492 1.506614 0.633204 14 1 0 0.205840 1.117934 1.425804 15 1 0 0.856055 2.586000 0.602436 16 1 0 0.865000 -2.583296 0.603709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082773 0.000000 3 H 1.081027 1.805959 0.000000 4 C 1.327392 2.123683 2.125801 0.000000 5 H 2.125801 3.099685 2.524055 1.081027 0.000000 6 H 2.123681 2.514427 3.099683 1.082772 1.805960 7 C 3.993390 3.646948 4.921345 3.741512 4.529349 8 H 4.763853 4.344158 5.762600 4.421666 5.218311 9 C 3.742645 3.101273 4.530170 3.994641 4.922391 10 H 4.425440 3.598279 5.221437 4.767850 5.766204 11 C 3.347559 2.787811 3.864947 3.898899 4.747089 12 H 3.088573 2.881011 3.465475 3.536019 4.200699 13 C 3.899673 3.917127 4.748139 3.348161 3.865741 14 H 3.540922 3.734595 4.205690 3.093338 3.470084 15 H 4.599800 4.743762 5.464365 3.780942 4.099984 16 H 3.782214 3.085070 4.100829 4.600640 5.464667 6 7 8 9 10 6 H 0.000000 7 C 3.099931 0.000000 8 H 3.594105 1.094477 0.000000 9 C 3.648437 1.468300 2.162712 0.000000 10 H 4.348604 2.162709 2.369707 1.094477 0.000000 11 C 3.916603 2.490747 3.405162 1.335415 2.112074 12 H 3.730267 2.799574 3.859149 2.134463 3.097856 13 C 2.787800 1.335416 2.112074 2.490745 3.405154 14 H 2.884823 2.134461 3.097852 2.799574 3.859147 15 H 3.082769 2.127313 2.479597 3.480738 4.289295 16 H 4.744841 3.480739 4.289306 2.127311 2.479595 11 12 13 14 15 11 C 0.000000 12 H 1.081431 0.000000 13 C 3.010614 2.810398 0.000000 14 H 2.810389 2.235039 1.081424 0.000000 15 H 4.090169 3.848321 1.080127 1.804420 0.000000 16 H 1.080127 1.804431 4.090162 3.848303 5.169304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998469 2.0449719 1.5311643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4706371145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144220556E-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 -0.000296146 -0.000001807 0.000001507 2 1 0.000005705 0.000001056 0.000051374 3 1 -0.000055867 0.000000940 -0.000051827 4 6 -0.000294882 0.000000665 0.000003451 5 1 -0.000055660 -0.000001070 -0.000051516 6 1 0.000005924 -0.000001121 0.000051706 7 6 0.000203709 0.000000487 0.000038515 8 1 0.000024216 0.000000017 0.000008874 9 6 0.000209326 0.000000122 0.000043425 10 1 0.000026043 0.000000046 0.000010448 11 6 0.000101931 0.000000235 -0.000041584 12 1 0.000000430 -0.000000137 -0.000010002 13 6 0.000105155 0.000000339 -0.000039386 14 1 0.000002082 0.000000179 -0.000008638 15 1 0.000008803 0.000000056 -0.000003388 16 1 0.000009232 -0.000000006 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296146 RMS 0.000079954 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 = 0.0005560299 Magnitude of analytic gradient = 0.0005539373 Magnitude of difference = 0.0000076777 Angle between gradients (degrees)= 0.7626 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854501705 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71004 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247508 -0.667137 -0.423344 2 1 0 -1.468029 -1.259037 -0.888072 3 1 0 -3.019037 -1.267023 0.040258 4 6 0 -2.249574 0.660242 -0.422394 5 1 0 -3.022965 1.257051 0.042066 6 1 0 -1.471914 1.255236 -0.886230 7 6 0 1.515249 0.736434 -0.223192 8 1 0 2.134890 1.188011 -1.004259 9 6 0 1.519058 -0.731872 -0.221805 10 1 0 2.144624 -1.181689 -0.999167 11 6 0 0.840548 -1.503979 0.630741 12 1 0 0.205598 -1.117160 1.416098 13 6 0 0.836866 1.506633 0.631175 14 1 0 0.207739 1.118032 1.420305 15 1 0 0.862363 2.586035 0.600316 16 1 0 0.871668 -2.583291 0.601950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083469 0.000000 3 H 1.081688 1.807619 0.000000 4 C 1.327381 2.123982 2.126140 0.000000 5 H 2.126132 3.100593 2.524077 1.081682 0.000000 6 H 2.123988 2.514277 3.100607 1.083474 1.807622 7 C 4.020997 3.650194 4.964172 3.770859 4.575674 8 H 4.794210 4.356899 5.803548 4.454282 5.263367 9 C 3.772510 3.105560 4.577049 4.022537 4.965422 10 H 4.459502 3.615188 5.267930 4.799412 5.808235 11 C 3.368604 2.774223 3.911677 3.916861 4.785035 12 H 3.098999 2.851377 3.509083 3.545007 4.236562 13 C 3.917990 3.907631 4.786474 3.369346 3.912497 14 H 3.551634 3.713119 4.243242 3.105398 3.515155 15 H 4.615442 4.736096 5.497726 3.799837 4.144106 16 H 3.801596 3.073759 4.145557 4.616485 5.498168 6 7 8 9 10 6 H 0.000000 7 C 3.103533 0.000000 8 H 3.609361 1.094505 0.000000 9 C 3.651845 1.468311 2.162737 0.000000 10 H 4.362420 2.162741 2.369725 1.094514 0.000000 11 C 3.906655 2.490758 3.405195 1.335425 2.112128 12 H 3.707158 2.799691 3.859288 2.134561 3.097982 13 C 2.774199 1.335422 2.112115 2.490756 3.405190 14 H 2.856600 2.134545 3.097954 2.799684 3.859286 15 H 3.070781 2.127311 2.479609 3.480753 4.289322 16 H 4.737229 3.480751 4.289330 2.127308 2.479613 11 12 13 14 15 11 C 0.000000 12 H 1.081469 0.000000 13 C 3.010614 2.810496 0.000000 14 H 2.810480 2.235197 1.081452 0.000000 15 H 4.090185 3.848440 1.080144 1.804424 0.000000 16 H 1.080144 1.804446 4.090176 3.848415 5.169334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094963 2.0176586 1.5144836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2997902866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642178471E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=2.86D-05 Max=1.99D-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 -0.000275978 -0.000219435 0.000000580 2 1 -0.000271802 0.000142571 0.000209583 3 1 0.000229489 0.000151434 -0.000215111 4 6 -0.000273039 0.000218297 0.000002380 5 1 0.000228517 -0.000148265 -0.000213760 6 1 -0.000272911 -0.000146043 0.000211154 7 6 0.000173291 0.000009967 0.000041752 8 1 0.000015304 -0.000001403 0.000013800 9 6 0.000178982 -0.000013369 0.000050422 10 1 0.000014858 0.000002954 0.000019411 11 6 0.000107296 0.000015627 -0.000044721 12 1 0.000009616 -0.000002109 -0.000017712 13 6 0.000110230 -0.000011618 -0.000040157 14 1 0.000008881 0.000001068 -0.000012420 15 1 0.000008492 -0.000000748 -0.000003052 16 1 0.000008773 0.000001072 -0.000002148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275978 RMS 0.000134082 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 = 0.542944175 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247055 -0.667136 -0.423227 2 1 0 -1.466903 -1.259038 -0.885346 3 1 0 -3.019278 -1.267007 0.037713 4 6 0 -2.249122 0.660243 -0.422277 5 1 0 -3.023208 1.257046 0.039520 6 1 0 -1.470790 1.255228 -0.883503 7 6 0 1.514848 0.736434 -0.223370 8 1 0 2.134186 1.188010 -1.004659 9 6 0 1.518641 -0.731873 -0.221993 10 1 0 2.143858 -1.181690 -0.999606 11 6 0 0.840482 -1.503982 0.630801 12 1 0 0.205914 -1.117167 1.416441 13 6 0 0.836790 1.506636 0.631229 14 1 0 0.207997 1.118041 1.420612 15 1 0 0.862269 2.586039 0.600347 16 1 0 0.871560 -2.583295 0.601971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082838 0.000000 3 H 1.081036 1.806092 0.000000 4 C 1.327381 2.123661 2.125800 0.000000 5 H 2.125800 3.099700 2.524056 1.081036 0.000000 6 H 2.123658 2.514270 3.099697 1.082837 1.806094 7 C 4.020182 3.648419 4.963893 3.769991 4.575379 8 H 4.793214 4.355471 5.802745 4.453212 5.262489 9 C 3.771624 3.103452 4.576738 4.021708 4.965136 10 H 4.458374 3.613397 5.267000 4.798364 5.807391 11 C 3.368111 2.771773 3.912245 3.916439 4.785498 12 H 3.099026 2.848977 3.510728 3.545035 4.237927 13 C 3.917558 3.905887 4.786922 3.368843 3.913055 14 H 3.551602 3.711231 4.244546 3.105358 3.516734 15 H 4.615057 4.734654 5.498085 3.799369 4.144597 16 H 3.801112 3.071511 4.146037 4.616089 5.498526 6 7 8 9 10 6 H 0.000000 7 C 3.101444 0.000000 8 H 3.607638 1.094492 0.000000 9 C 3.650049 1.468312 2.162732 0.000000 10 H 4.360933 2.162729 2.369725 1.094492 0.000000 11 C 3.904912 2.490751 3.405176 1.335407 2.112081 12 H 3.705312 2.799665 3.859249 2.134519 3.097914 13 C 2.771740 1.335408 2.112081 2.490749 3.405165 14 H 2.854135 2.134516 3.097909 2.799664 3.859245 15 H 3.068555 2.127301 2.479577 3.480748 4.289301 16 H 4.735768 3.480748 4.289315 2.127298 2.479574 11 12 13 14 15 11 C 0.000000 12 H 1.081449 0.000000 13 C 3.010620 2.810499 0.000000 14 H 2.810488 2.235213 1.081440 0.000000 15 H 4.090193 3.848448 1.080145 1.804418 0.000000 16 H 1.080145 1.804432 4.090183 3.848425 5.169343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096302 2.0184396 1.5149030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3107989344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632131537E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278165 -0.000001763 -0.000006554 2 1 0.000000674 0.000000894 0.000044062 3 1 -0.000047790 0.000000868 -0.000045850 4 6 -0.000276286 0.000000521 -0.000003651 5 1 -0.000047484 -0.000000964 -0.000045383 6 1 0.000000993 -0.000001011 0.000044554 7 6 0.000181311 0.000000416 0.000032504 8 1 0.000020320 0.000000015 0.000006805 9 6 0.000188625 0.000000127 0.000038965 10 1 0.000022703 0.000000028 0.000008863 11 6 0.000103186 0.000000386 -0.000029423 12 1 0.000002110 -0.000000097 -0.000007790 13 6 0.000107417 0.000000349 -0.000026651 14 1 0.000004266 0.000000169 -0.000006019 15 1 0.000008782 0.000000053 -0.000002504 16 1 0.000009338 0.000000012 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278165 RMS 0.000073956 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 = 0.0005138479 Magnitude of analytic gradient = 0.0005123851 Magnitude of difference = 0.0000064953 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 = 0.847694194 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97107 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265119 -0.667176 -0.423953 2 1 0 -1.467914 -1.259028 -0.857610 3 1 0 -3.054685 -1.267055 0.008095 4 6 0 -2.267032 0.660194 -0.422769 5 1 0 -3.058322 1.257008 0.010347 6 1 0 -1.471496 1.255123 -0.855302 7 6 0 1.526423 0.736457 -0.221287 8 1 0 2.149326 1.188027 -0.999770 9 6 0 1.530801 -0.731859 -0.219399 10 1 0 2.161282 -1.181687 -0.992789 11 6 0 0.847270 -1.503949 0.629124 12 1 0 0.207623 -1.117202 1.410708 13 6 0 0.843921 1.506658 0.629771 14 1 0 0.211780 1.118149 1.416538 15 1 0 0.869139 2.586076 0.598626 16 1 0 0.878954 -2.583274 0.600793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083459 0.000000 3 H 1.081635 1.807582 0.000000 4 C 1.327372 2.123933 2.126107 0.000000 5 H 2.126093 3.100514 2.524067 1.081627 0.000000 6 H 2.123943 2.514154 3.100536 1.083468 1.807587 7 C 4.048092 3.654164 5.005319 3.799567 4.620012 8 H 4.822932 4.369521 5.841657 4.485060 5.305158 9 C 3.801978 3.110870 4.622215 4.050026 5.006838 10 H 4.492363 3.632536 5.311814 4.829847 5.847887 11 C 3.390594 2.762325 3.958162 3.935591 4.822802 12 H 3.111745 2.823615 3.554213 3.555937 4.273673 13 C 3.937261 3.899474 4.824841 3.391515 3.958979 14 H 3.565084 3.693790 4.282838 3.120462 3.562334 15 H 4.631727 4.729404 5.530980 3.819403 4.187773 16 H 3.821875 3.064042 4.190135 4.633033 5.531594 6 7 8 9 10 6 H 0.000000 7 C 3.107813 0.000000 8 H 3.624324 1.094514 0.000000 9 C 3.655989 1.468324 2.162757 0.000000 10 H 4.376531 2.162762 2.369755 1.094525 0.000000 11 C 3.897778 2.490756 3.405199 1.335413 2.112127 12 H 3.685398 2.799766 3.859365 2.134604 3.098022 13 C 2.762222 1.335409 2.112110 2.490753 3.405193 14 H 2.830801 2.134584 3.097986 2.799757 3.859361 15 H 3.060052 2.127292 2.479574 3.480755 4.289321 16 H 4.730551 3.480753 4.289331 2.127288 2.479579 11 12 13 14 15 11 C 0.000000 12 H 1.081478 0.000000 13 C 3.010608 2.810583 0.000000 14 H 2.810563 2.235362 1.081455 0.000000 15 H 4.090197 3.848551 1.080162 1.804414 0.000000 16 H 1.080161 1.804443 4.090184 3.848518 5.169359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182204 1.9907160 1.4980947 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321114808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000002 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180871605E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254701 -0.000198025 -0.000006168 2 1 -0.000253495 0.000127818 0.000177242 3 1 0.000215777 0.000137109 -0.000183371 4 6 -0.000249715 0.000196729 -0.000003557 5 1 0.000213828 -0.000132797 -0.000181316 6 1 -0.000255630 -0.000132501 0.000179563 7 6 0.000152387 0.000006065 0.000031878 8 1 0.000013523 -0.000000683 0.000008989 9 6 0.000160172 -0.000010511 0.000043445 10 1 0.000013191 0.000002591 0.000016215 11 6 0.000103046 0.000012409 -0.000031793 12 1 0.000009184 -0.000001787 -0.000014250 13 6 0.000107141 -0.000007327 -0.000025826 14 1 0.000008508 0.000000523 -0.000007494 15 1 0.000008191 -0.000000538 -0.000002378 16 1 0.000008591 0.000000924 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255630 RMS 0.000121171 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 = 0.579642784 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264707 -0.667176 -0.423839 2 1 0 -1.466913 -1.259034 -0.854977 3 1 0 -3.054880 -1.267037 0.005642 4 6 0 -2.266621 0.660195 -0.422654 5 1 0 -3.058520 1.257008 0.007895 6 1 0 -1.470497 1.255113 -0.852667 7 6 0 1.526069 0.736456 -0.221448 8 1 0 2.148722 1.188026 -1.000121 9 6 0 1.530426 -0.731860 -0.219573 10 1 0 2.160594 -1.181688 -0.993194 11 6 0 0.847205 -1.503953 0.629173 12 1 0 0.207902 -1.117211 1.411018 13 6 0 0.843842 1.506662 0.629811 14 1 0 0.211980 1.118159 1.416797 15 1 0 0.869049 2.586081 0.598647 16 1 0 0.878845 -2.583279 0.600801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082891 0.000000 3 H 1.081046 1.806203 0.000000 4 C 1.327372 2.123647 2.125797 0.000000 5 H 2.125797 3.099714 2.524049 1.081046 0.000000 6 H 2.123643 2.514151 3.099711 1.082891 1.806208 7 C 4.047360 3.652571 5.005062 3.798789 4.619743 8 H 4.822057 4.368293 5.840922 4.484120 5.304359 9 C 3.801176 3.108969 4.621922 4.049275 5.006572 10 H 4.491344 3.630963 5.310944 4.828901 5.847098 11 C 3.390136 2.760041 3.958685 3.935199 4.823233 12 H 3.111756 2.821321 3.555739 3.555952 4.274948 13 C 3.936855 3.897853 4.825249 3.391043 3.959487 14 H 3.565016 3.691976 4.284028 3.120381 3.563769 15 H 4.631369 4.728070 5.531310 3.818969 4.188224 16 H 3.821421 3.061943 4.190573 4.632660 5.531924 6 7 8 9 10 6 H 0.000000 7 C 3.105938 0.000000 8 H 3.622843 1.094506 0.000000 9 C 3.654369 1.468324 2.162755 0.000000 10 H 4.375222 2.162750 2.369753 1.094507 0.000000 11 C 3.896157 2.490752 3.405187 1.335398 2.112089 12 H 3.683642 2.799748 3.859338 2.134571 3.097967 13 C 2.759925 1.335400 2.112089 2.490749 3.405173 14 H 2.828419 2.134567 3.097959 2.799746 3.859333 15 H 3.057983 2.127285 2.479552 3.480752 4.289303 16 H 4.729190 3.480752 4.289322 2.127281 2.479548 11 12 13 14 15 11 C 0.000000 12 H 1.081462 0.000000 13 C 3.010617 2.810589 0.000000 14 H 2.810576 2.235381 1.081449 0.000000 15 H 4.090206 3.848562 1.080163 1.804412 0.000000 16 H 1.080162 1.804431 4.090193 3.848533 5.169369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183506 1.9914132 1.4984692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1420781683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172587877E-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 -0.000256240 -0.000001769 -0.000012559 2 1 -0.000002665 0.000000743 0.000037767 3 1 -0.000040771 0.000000805 -0.000040575 4 6 -0.000253460 0.000000337 -0.000008289 5 1 -0.000040321 -0.000000857 -0.000039888 6 1 -0.000002199 -0.000000936 0.000038487 7 6 0.000157778 0.000000350 0.000025813 8 1 0.000016447 0.000000006 0.000004734 9 6 0.000167633 0.000000139 0.000034585 10 1 0.000019664 0.000000012 0.000007519 11 6 0.000100730 0.000000554 -0.000019417 12 1 0.000003142 -0.000000055 -0.000006004 13 6 0.000106524 0.000000421 -0.000015747 14 1 0.000006065 0.000000170 -0.000003616 15 1 0.000008467 0.000000054 -0.000001800 16 1 0.000009206 0.000000030 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256240 RMS 0.000067322 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 = 0.0004674503 Magnitude of analytic gradient = 0.0004664199 Magnitude of difference = 0.0000055871 Angle between gradients (degrees)= 0.6738 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859798654 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23216 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283180 -0.667232 -0.425018 2 1 0 -1.470139 -1.259081 -0.828206 3 1 0 -3.088953 -1.267069 -0.024028 4 6 0 -2.284837 0.660132 -0.423445 5 1 0 -3.092104 1.256979 -0.021039 6 1 0 -1.473217 1.254976 -0.825128 7 6 0 1.537212 0.736479 -0.219660 8 1 0 2.162134 1.188031 -0.996546 9 6 0 1.542473 -0.731845 -0.216987 10 1 0 2.177542 -1.181695 -0.986618 11 6 0 0.854506 -1.503901 0.627956 12 1 0 0.210482 -1.117214 1.405974 13 6 0 0.851683 1.506694 0.628929 14 1 0 0.217783 1.118293 1.414330 15 1 0 0.876340 2.586127 0.597246 16 1 0 0.886936 -2.583236 0.600252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083458 0.000000 3 H 1.081604 1.807574 0.000000 4 C 1.327366 2.123897 2.126085 0.000000 5 H 2.126064 3.100459 2.524052 1.081591 0.000000 6 H 2.123914 2.514060 3.100495 1.083473 1.807583 7 C 4.075288 3.660157 5.045184 3.828239 4.662718 8 H 4.850718 4.382933 5.877689 4.514717 5.344473 9 C 3.831850 3.118878 4.666241 4.077809 5.047091 10 H 4.525275 3.651940 5.354423 4.860280 5.886311 11 C 3.413773 2.753965 4.004004 3.955244 4.859978 12 H 3.126239 2.799317 3.599116 3.568242 4.310480 13 C 3.957794 3.894049 4.862996 3.414955 4.004782 14 H 3.581357 3.678309 4.323579 3.138541 3.610384 15 H 4.648864 4.724775 5.563870 3.839832 4.230539 16 H 3.843421 3.057726 4.234350 4.650541 5.564712 6 7 8 9 10 6 H 0.000000 7 C 3.114180 0.000000 8 H 3.640006 1.094522 0.000000 9 C 3.662196 1.468336 2.162780 0.000000 10 H 4.392208 2.162785 2.369797 1.094536 0.000000 11 C 3.891163 2.490751 3.405201 1.335401 2.112129 12 H 3.666053 2.799835 3.859431 2.134646 3.098061 13 C 2.753690 1.335397 2.112107 2.490748 3.405192 14 H 2.809508 2.134619 3.098014 2.799824 3.859424 15 H 3.052135 2.127272 2.479538 3.480754 4.289317 16 H 4.725876 3.480750 4.289330 2.127266 2.479544 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 C 3.010597 2.810665 0.000000 14 H 2.810641 2.235535 1.081453 0.000000 15 H 4.090202 3.848655 1.080179 1.804400 0.000000 16 H 1.080178 1.804438 4.090183 3.848611 5.169375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259079 1.9635911 1.4816892 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578744899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= -0.000393 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770835507E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-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=1.47D-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 -0.000230996 -0.000183503 -0.000010837 2 1 -0.000240826 0.000117245 0.000152565 3 1 0.000208761 0.000127935 -0.000159562 4 6 -0.000222746 0.000181914 -0.000006990 5 1 0.000205208 -0.000121645 -0.000156446 6 1 -0.000244657 -0.000124029 0.000156026 7 6 0.000130491 0.000002517 0.000021594 8 1 0.000011428 -0.000000133 0.000004561 9 6 0.000141687 -0.000008328 0.000037601 10 1 0.000011459 0.000002511 0.000014114 11 6 0.000095742 0.000010031 -0.000021719 12 1 0.000008622 -0.000001676 -0.000012017 13 6 0.000101793 -0.000003442 -0.000013568 14 1 0.000008238 0.000000138 -0.000003177 15 1 0.000007596 -0.000000421 -0.000001889 16 1 0.000008200 0.000000887 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244657 RMS 0.000111016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.574847842 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282789 -0.667231 -0.424905 2 1 0 -1.469231 -1.259093 -0.825614 3 1 0 -3.089096 -1.267047 -0.026441 4 6 0 -2.284448 0.660132 -0.423332 5 1 0 -3.092251 1.256985 -0.023451 6 1 0 -1.472313 1.254963 -0.822532 7 6 0 1.536890 0.736478 -0.219808 8 1 0 2.161605 1.188029 -0.996858 9 6 0 1.542119 -0.731845 -0.217157 10 1 0 2.176886 -1.181694 -0.987016 11 6 0 0.854442 -1.503906 0.628000 12 1 0 0.210750 -1.117225 1.406275 13 6 0 0.851598 1.506699 0.628960 14 1 0 0.217931 1.118305 1.414551 15 1 0 0.876254 2.586132 0.597264 16 1 0 0.886823 -2.583243 0.600249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806296 0.000000 4 C 1.327366 2.123637 2.125794 0.000000 5 H 2.125795 3.099727 2.524036 1.081057 0.000000 6 H 2.123632 2.514060 3.099724 1.082935 1.806304 7 C 4.074606 3.658697 5.044923 3.827515 4.662449 8 H 4.849923 4.381860 5.876986 4.513867 5.343714 9 C 3.831090 3.117120 4.665937 4.077098 5.046816 10 H 4.524306 3.650508 5.353556 4.859379 5.885526 11 C 3.413334 2.751796 4.004484 3.954869 4.860380 12 H 3.126252 2.797104 3.600571 3.568260 4.311706 13 C 3.957397 3.892510 4.863362 3.414496 4.005239 14 H 3.581248 3.676530 4.324673 3.138413 3.611702 15 H 4.648522 4.723519 5.564171 3.839418 4.230952 16 H 3.842978 3.055723 4.234742 4.650178 5.565014 6 7 8 9 10 6 H 0.000000 7 C 3.112459 0.000000 8 H 3.638712 1.094520 0.000000 9 C 3.660694 1.468335 2.162779 0.000000 10 H 4.391014 2.162774 2.369793 1.094521 0.000000 11 C 3.889626 2.490750 3.405195 1.335390 2.112097 12 H 3.664364 2.799823 3.859415 2.134618 3.098014 13 C 2.751502 1.335392 2.112097 2.490746 3.405177 14 H 2.807159 2.134612 3.098003 2.799821 3.859407 15 H 3.050180 2.127267 2.479525 3.480752 4.289301 16 H 4.724579 3.480751 4.289325 2.127261 2.479518 11 12 13 14 15 11 C 0.000000 12 H 1.081469 0.000000 13 C 3.010607 2.810674 0.000000 14 H 2.810658 2.235557 1.081451 0.000000 15 H 4.090212 3.848669 1.080180 1.804401 0.000000 16 H 1.080178 1.804427 4.090194 3.848630 5.169386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260298 1.9642378 1.4820380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671732173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\TS_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763623147E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000231668 -0.000001915 -0.000016858 2 1 -0.000004744 0.000000625 0.000032556 3 1 -0.000034619 0.000000799 -0.000036173 4 6 -0.000227485 0.000000131 -0.000010533 5 1 -0.000033943 -0.000000788 -0.000035153 6 1 -0.000004048 -0.000000944 0.000033622 7 6 0.000133498 0.000000295 0.000018441 8 1 0.000012557 -0.000000014 0.000002617 9 6 0.000147350 0.000000161 0.000030839 10 1 0.000017091 0.000000002 0.000006546 11 6 0.000094916 0.000000749 -0.000011718 12 1 0.000003482 -0.000000014 -0.000004734 13 6 0.000103220 0.000000606 -0.000006584 14 1 0.000007617 0.000000190 -0.000001370 15 1 0.000007876 0.000000064 -0.000001309 16 1 0.000008901 0.000000052 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231668 RMS 0.000060269 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 = 0.0004183421 Magnitude of analytic gradient = 0.0004175540 Magnitude of difference = 0.0000051266 Angle between gradients (degrees)= 0.6944 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 = 0.866513909 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.49330 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49330 2 -0.04144 -11.23216 3 -0.04140 -10.97107 4 -0.04135 -10.71004 5 -0.04129 -10.44905 6 -0.04123 -10.18805 7 -0.04116 -9.92699 8 -0.04109 -9.66585 9 -0.04102 -9.40464 10 -0.04094 -9.14342 11 -0.04086 -8.88223 12 -0.04078 -8.62108 13 -0.04069 -8.35997 14 -0.04060 -8.09887 15 -0.04049 -7.83776 16 -0.04037 -7.57660 17 -0.04024 -7.31541 18 -0.04008 -7.05418 19 -0.03989 -6.79293 20 -0.03967 -6.53166 21 -0.03941 -6.27038 22 -0.03910 -6.00910 23 -0.03874 -5.74781 24 -0.03832 -5.48653 25 -0.03783 -5.22524 26 -0.03725 -4.96395 27 -0.03657 -4.70267 28 -0.03578 -4.44138 29 -0.03487 -4.18009 30 -0.03382 -3.91880 31 -0.03261 -3.65751 32 -0.03123 -3.39621 33 -0.02966 -3.13491 34 -0.02788 -2.87360 35 -0.02590 -2.61230 36 -0.02369 -2.35100 37 -0.02125 -2.08970 38 -0.01858 -1.82842 39 -0.01571 -1.56714 40 -0.01265 -1.30589 41 -0.00947 -1.04467 42 -0.00629 -0.78347 43 -0.00332 -0.52230 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00556 0.52254 48 -0.01247 0.78380 49 -0.02125 1.04506 50 -0.03112 1.30631 51 -0.04156 1.56757 52 -0.05220 1.82883 53 -0.06272 2.09010 54 -0.07288 2.35138 55 -0.08242 2.61266 56 -0.09108 2.87393 57 -0.09857 3.13520 58 -0.10459 3.39642 59 -0.10885 3.65735 60 -0.11120 3.91528 61 -0.11225 4.16560 62 -0.11300 4.42622 63 -0.11358 4.68748 64 -0.11401 4.94879 65 -0.11432 5.21011 66 -0.11452 5.47143 67 -0.11462 5.73278 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282789 -0.667231 -0.424905 2 1 0 -1.469231 -1.259093 -0.825614 3 1 0 -3.089096 -1.267047 -0.026441 4 6 0 -2.284448 0.660132 -0.423332 5 1 0 -3.092251 1.256985 -0.023451 6 1 0 -1.472313 1.254963 -0.822532 7 6 0 1.536890 0.736478 -0.219808 8 1 0 2.161605 1.188029 -0.996858 9 6 0 1.542119 -0.731845 -0.217157 10 1 0 2.176886 -1.181694 -0.987016 11 6 0 0.854442 -1.503906 0.628000 12 1 0 0.210750 -1.117225 1.406275 13 6 0 0.851598 1.506699 0.628960 14 1 0 0.217931 1.118305 1.414551 15 1 0 0.876254 2.586132 0.597264 16 1 0 0.886823 -2.583243 0.600249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806296 0.000000 4 C 1.327366 2.123637 2.125794 0.000000 5 H 2.125795 3.099727 2.524036 1.081057 0.000000 6 H 2.123632 2.514060 3.099724 1.082935 1.806304 7 C 4.074606 3.658697 5.044923 3.827515 4.662449 8 H 4.849923 4.381860 5.876986 4.513867 5.343714 9 C 3.831090 3.117120 4.665937 4.077098 5.046816 10 H 4.524306 3.650508 5.353556 4.859379 5.885526 11 C 3.413334 2.751796 4.004484 3.954869 4.860380 12 H 3.126252 2.797104 3.600571 3.568260 4.311706 13 C 3.957397 3.892510 4.863362 3.414496 4.005239 14 H 3.581248 3.676530 4.324673 3.138413 3.611702 15 H 4.648522 4.723519 5.564171 3.839418 4.230952 16 H 3.842978 3.055723 4.234742 4.650178 5.565014 6 7 8 9 10 6 H 0.000000 7 C 3.112459 0.000000 8 H 3.638712 1.094520 0.000000 9 C 3.660694 1.468335 2.162779 0.000000 10 H 4.391014 2.162774 2.369793 1.094521 0.000000 11 C 3.889626 2.490750 3.405195 1.335390 2.112097 12 H 3.664364 2.799823 3.859415 2.134618 3.098014 13 C 2.751502 1.335392 2.112097 2.490746 3.405177 14 H 2.807159 2.134612 3.098003 2.799821 3.859407 15 H 3.050180 2.127267 2.479525 3.480752 4.289301 16 H 4.724579 3.480751 4.289325 2.127261 2.479518 11 12 13 14 15 11 C 0.000000 12 H 1.081469 0.000000 13 C 3.010607 2.810674 0.000000 14 H 2.810658 2.235557 1.081451 0.000000 15 H 4.090212 3.848669 1.080180 1.804401 0.000000 16 H 1.080178 1.804427 4.090194 3.848630 5.169386 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260298 1.9642378 1.4820380 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 1 1 C 1S 0.07334 0.59536 0.01420 -0.02045 -0.44375 2 1PX 0.00915 -0.00182 0.00517 0.01374 0.00078 3 1PY 0.01897 0.18298 -0.01091 -0.01319 0.32417 4 1PZ 0.00009 0.00094 -0.00042 0.00120 -0.00058 5 2 H 1S 0.04036 0.22584 0.01951 0.00594 -0.30989 6 3 H 1S 0.02617 0.22913 0.00764 -0.01064 -0.31487 7 4 C 1S 0.07334 0.59534 -0.01455 -0.02073 0.44377 8 1PX 0.00920 -0.00137 -0.00511 0.01367 -0.00161 9 1PY -0.01894 -0.18299 -0.01083 0.01302 0.32415 10 1PZ 0.00003 0.00050 0.00044 0.00122 0.00136 11 5 H 1S 0.02616 0.22913 -0.00778 -0.01083 0.31488 12 6 H 1S 0.04039 0.22582 -0.01967 0.00572 0.30987 13 7 C 1S 0.49953 -0.07302 -0.32675 -0.29071 -0.03027 14 1PX -0.06071 -0.00094 0.06823 -0.15428 -0.00614 15 1PY -0.05624 0.01105 -0.22279 0.22171 -0.01823 16 1PZ 0.07435 -0.00776 -0.08351 0.18965 -0.00134 17 8 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01945 18 9 C 1S 0.49949 -0.07292 0.32685 -0.29067 0.03008 19 1PX -0.06163 -0.00084 -0.06775 -0.15381 0.00614 20 1PY 0.05610 -0.01115 -0.22295 -0.22214 -0.01855 21 1PZ 0.07371 -0.00762 0.08341 0.18954 0.00155 22 10 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01938 23 11 C 1S 0.36984 -0.03648 0.47504 0.36557 0.00423 24 1PX 0.06554 -0.02047 0.06641 -0.08800 0.02693 25 1PY 0.11129 -0.01431 0.01999 -0.09105 0.00637 26 1PZ -0.08292 0.01208 -0.08246 0.10768 -0.01286 27 12 H 1S 0.15106 -0.00514 0.16745 0.23256 -0.01442 28 13 C 1S 0.36987 -0.03683 -0.47500 0.36557 -0.00396 29 1PX 0.06551 -0.02039 -0.06591 -0.08792 -0.02676 30 1PY -0.11112 0.01429 0.01978 0.09082 0.00649 31 1PZ -0.08322 0.01211 0.08287 0.10798 0.01291 32 14 H 1S 0.15104 -0.00551 -0.16745 0.23258 0.01428 33 15 H 1S 0.12373 -0.01022 -0.21239 0.21837 0.00287 34 16 H 1S 0.12371 -0.01011 0.21239 0.21836 -0.00256 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.02877 0.00446 0.00076 -0.00665 -0.00168 2 1PX -0.00718 -0.03108 0.49863 -0.02980 0.00746 3 1PY -0.02037 0.00071 0.00666 -0.05559 -0.61011 4 1PZ 0.00012 0.00625 -0.24617 0.03317 -0.00453 5 2 H 1S 0.01231 -0.01482 0.30130 -0.00131 0.24879 6 3 H 1S 0.02398 0.01781 -0.30531 0.04269 0.24457 7 4 C 1S -0.02848 0.00420 0.00075 -0.00641 -0.00168 8 1PX 0.00652 -0.03094 0.49865 -0.03025 0.00592 9 1PY -0.02065 -0.00100 -0.00484 0.05561 0.61013 10 1PZ -0.00007 0.00621 -0.24618 0.03337 -0.00309 11 5 H 1S -0.02361 0.01753 -0.30533 0.04306 0.24458 12 6 H 1S -0.01275 -0.01484 0.30131 -0.00143 0.24881 13 7 C 1S -0.30566 -0.01049 -0.00490 -0.01038 -0.00072 14 1PX -0.08621 0.19254 0.00631 0.19541 -0.03678 15 1PY -0.16486 0.30663 -0.00630 -0.29690 0.02591 16 1PZ 0.10958 -0.23736 -0.05711 -0.23897 -0.00369 17 8 H 1S -0.26381 0.26118 0.02694 0.11404 -0.00635 18 9 C 1S 0.30569 -0.01049 -0.00435 -0.01043 0.00026 19 1PX 0.08920 0.19567 0.00653 0.19444 -0.03927 20 1PY -0.16455 -0.30610 0.00596 0.29744 -0.02604 21 1PZ -0.10753 -0.23545 -0.05691 -0.23905 -0.00035 22 10 H 1S 0.26381 0.26117 0.02709 0.11398 -0.00880 23 11 C 1S -0.23733 0.05450 -0.01218 0.01606 -0.01060 24 1PX 0.20677 0.08986 -0.04041 -0.28083 0.00134 25 1PY 0.13634 -0.36311 -0.02475 -0.11721 0.01611 26 1PZ -0.25384 -0.10491 -0.00105 0.34404 -0.05056 27 12 H 1S -0.26023 -0.14079 0.00856 0.27943 -0.02630 28 13 C 1S 0.23731 0.05449 -0.01188 0.01602 -0.01111 29 1PX -0.20495 0.08697 -0.04070 -0.27800 0.00120 30 1PY 0.13576 0.36337 0.02574 0.11640 -0.00822 31 1PZ 0.25566 -0.10650 -0.00059 0.34660 -0.05099 32 14 H 1S 0.26027 -0.14080 0.00840 0.27947 -0.02877 33 15 H 1S 0.19623 0.26262 0.01224 0.08461 -0.00978 34 16 H 1S -0.19626 0.26261 0.01121 0.08467 -0.01534 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S -0.00149 0.00408 -0.00352 -0.00244 0.01225 2 1PX 0.00352 -0.03677 0.01926 -0.44899 0.01376 3 1PY 0.00628 -0.00260 0.00469 0.00120 -0.03780 4 1PZ 0.00043 0.01404 0.03212 0.22369 -0.05530 5 2 H 1S -0.00118 -0.02528 0.00074 -0.34872 0.02693 6 3 H 1S -0.00512 0.02947 -0.00621 0.34660 0.00039 7 4 C 1S 0.00125 -0.00422 -0.00350 0.00217 0.01227 8 1PX -0.00480 0.03603 0.00065 0.44938 0.01823 9 1PY -0.00381 -0.00323 -0.00474 0.00229 0.03799 10 1PZ 0.00072 -0.01396 0.04125 -0.22135 -0.05741 11 5 H 1S 0.00180 -0.02945 0.00821 -0.34655 -0.00312 12 6 H 1S -0.00368 0.02477 -0.01366 0.34817 0.03041 13 7 C 1S -0.04868 0.08271 -0.05107 -0.00823 -0.00262 14 1PX 0.18030 0.21499 0.06923 -0.03986 0.43884 15 1PY 0.01398 -0.00470 0.42040 0.00810 0.02723 16 1PZ -0.22702 -0.28244 -0.13583 -0.00748 0.33489 17 8 H 1S 0.16875 0.31506 0.23527 -0.01655 0.01931 18 9 C 1S 0.04870 -0.08272 -0.05120 0.00613 -0.00459 19 1PX -0.18563 -0.22871 0.07175 0.03934 0.42936 20 1PY 0.01396 -0.00550 -0.42038 -0.00849 -0.02287 21 1PZ 0.22238 0.27124 -0.13486 -0.00068 0.34747 22 10 H 1S -0.16871 -0.31496 0.23509 0.02623 0.00963 23 11 C 1S 0.04204 0.03545 0.00219 0.00783 0.00064 24 1PX -0.02533 0.24826 -0.09810 0.01443 0.33307 25 1PY 0.49505 -0.11155 0.32610 0.01723 0.02323 26 1PZ 0.02397 -0.30412 0.07602 0.05988 0.27684 27 12 H 1S 0.15336 -0.28750 0.20813 0.03289 0.00936 28 13 C 1S -0.04184 -0.03544 0.00265 -0.00776 -0.00162 29 1PX 0.01942 -0.25258 -0.09374 -0.02201 0.32977 30 1PY 0.49530 -0.11237 -0.32691 0.00363 -0.01876 31 1PZ -0.02690 0.30049 0.08008 -0.05852 0.28046 32 14 H 1S -0.15294 0.28761 0.20886 -0.02416 0.01460 33 15 H 1S 0.33676 -0.11981 -0.27385 0.00126 -0.01678 34 16 H 1S -0.33657 0.11968 -0.27368 -0.01241 -0.01622 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00088 -0.01341 0.00671 0.00031 0.00606 2 1PX 0.31465 -0.04039 0.01155 -0.31244 0.02069 3 1PY -0.00190 0.00918 -0.00703 -0.00006 -0.00405 4 1PZ 0.63028 0.02657 0.00113 -0.63338 0.02658 5 2 H 1S 0.00211 -0.02821 -0.00305 -0.00095 -0.00293 6 3 H 1S -0.00098 0.02568 0.00072 0.00059 -0.00279 7 4 C 1S 0.00084 0.01348 0.00671 -0.00033 -0.00599 8 1PX 0.31446 0.04061 0.01149 0.31242 -0.02059 9 1PY 0.00116 0.00945 0.00705 -0.00081 -0.00399 10 1PZ 0.63037 -0.02634 0.00112 0.63343 -0.02662 11 5 H 1S -0.00086 -0.02569 0.00073 -0.00059 0.00278 12 6 H 1S 0.00200 0.02827 -0.00304 0.00099 0.00286 13 7 C 1S 0.00269 -0.00014 0.00021 -0.00019 -0.00134 14 1PX 0.02570 0.32949 -0.34030 0.02310 0.43993 15 1PY -0.01203 0.00112 -0.00078 0.00086 0.00205 16 1PZ 0.03090 0.26628 -0.27370 0.01884 0.35349 17 8 H 1S -0.00999 -0.00042 -0.00069 -0.00107 -0.00010 18 9 C 1S 0.00256 0.00000 0.00045 0.00016 0.00113 19 1PX 0.02511 -0.32787 -0.33774 -0.02293 -0.43641 20 1PY 0.01226 -0.00183 -0.00257 0.00064 -0.00196 21 1PZ 0.03170 -0.26826 -0.27674 -0.01907 -0.35790 22 10 H 1S -0.01060 -0.00100 0.00056 0.00103 -0.00164 23 11 C 1S -0.00811 0.00096 -0.00067 0.00468 -0.00025 24 1PX 0.03187 -0.43496 0.42923 0.00810 0.32827 25 1PY -0.01784 -0.00341 0.00334 0.00209 0.00300 26 1PZ -0.00196 -0.35673 0.35327 0.01415 0.26929 27 12 H 1S -0.01827 0.00065 -0.00040 -0.00100 -0.00040 28 13 C 1S -0.00806 -0.00039 -0.00012 -0.00454 0.00117 29 1PX 0.03095 0.43863 0.43308 -0.00828 -0.33001 30 1PY 0.01777 0.00008 0.00038 0.00187 -0.00087 31 1PZ -0.00170 0.35224 0.34862 -0.01397 -0.26710 32 14 H 1S -0.01773 -0.00079 -0.00037 0.00092 0.00050 33 15 H 1S 0.01224 0.00005 0.00084 0.00062 -0.00131 34 16 H 1S 0.01248 -0.00034 0.00099 -0.00066 0.00105 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.00069 0.00049 -0.01226 -0.00176 0.05294 2 1PX -0.00024 -0.00226 0.38667 0.00001 0.00600 3 1PY 0.00063 0.00003 0.01230 -0.01905 0.57274 4 1PZ 0.00125 0.00325 -0.19058 -0.00296 -0.00372 5 2 H 1S 0.00133 0.00357 -0.38524 -0.01020 0.25454 6 3 H 1S 0.00048 -0.00296 0.40622 -0.00831 0.26435 7 4 C 1S 0.00071 0.00044 -0.01227 0.00160 -0.05297 8 1PX 0.00025 -0.00234 0.38670 0.00013 -0.00749 9 1PY 0.00065 -0.00012 -0.01087 -0.01916 0.57270 10 1PZ -0.00122 0.00317 -0.19055 0.00279 0.00510 11 5 H 1S -0.00049 -0.00292 0.40621 0.00858 -0.26439 12 6 H 1S -0.00133 0.00362 -0.38522 0.01014 -0.25448 13 7 C 1S -0.27560 -0.02258 0.00707 -0.37282 0.06018 14 1PX 0.01300 -0.25329 -0.00399 -0.12590 -0.05834 15 1PY 0.58449 0.01491 0.00374 -0.02169 0.03670 16 1PZ -0.02034 0.31616 0.00416 0.15466 0.07332 17 8 H 1S -0.05692 0.40071 0.00004 0.45736 0.02011 18 9 C 1S 0.27562 -0.02251 0.00687 0.37207 -0.05933 19 1PX -0.01715 -0.25737 -0.00394 0.12745 0.05821 20 1PY 0.58445 -0.01551 -0.00371 -0.02085 0.03631 21 1PZ 0.01824 0.31259 0.00417 -0.15423 -0.07270 22 10 H 1S 0.05689 0.40055 0.00017 -0.45719 -0.02046 23 11 C 1S -0.01078 -0.09655 0.00395 -0.13897 0.03059 24 1PX -0.00433 -0.20225 -0.01259 0.02959 0.07868 25 1PY 0.14215 -0.02448 -0.01075 -0.17498 0.03533 26 1PZ 0.00234 0.24653 -0.00084 -0.03478 -0.08438 27 12 H 1S -0.09145 -0.23744 -0.00123 0.23427 0.06967 28 13 C 1S 0.01078 -0.09655 0.00389 0.13942 -0.03096 29 1PX 0.00327 -0.20091 -0.01269 -0.02760 -0.07823 30 1PY 0.14222 0.02391 0.01082 -0.17630 0.03653 31 1PZ -0.00293 0.24790 -0.00072 0.03554 0.08529 32 14 H 1S 0.09149 -0.23760 -0.00123 -0.23472 -0.06914 33 15 H 1S -0.22334 0.08133 -0.00871 0.06378 0.00001 34 16 H 1S 0.22329 0.08130 -0.00866 -0.06295 -0.00106 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.01785 -0.00378 0.02469 0.02383 -0.01409 2 1PX -0.00417 0.00867 -0.00004 0.00600 -0.00092 3 1PY -0.15511 0.00395 -0.01869 0.01378 0.01067 4 1PZ -0.00028 -0.00314 0.00486 -0.00235 -0.00159 5 2 H 1S -0.06646 -0.00478 -0.01669 -0.01317 0.01181 6 3 H 1S -0.07054 0.01316 -0.02537 -0.00512 0.01353 7 4 C 1S 0.01777 -0.00397 0.02477 -0.02369 -0.01403 8 1PX 0.00439 0.00860 -0.00008 -0.00599 -0.00092 9 1PY -0.15514 -0.00283 0.01866 0.01386 -0.01068 10 1PZ -0.00008 -0.00317 0.00476 0.00238 -0.00153 11 5 H 1S 0.07046 0.01269 -0.02538 0.00501 0.01346 12 6 H 1S 0.06661 -0.00520 -0.01684 0.01303 0.01183 13 7 C 1S 0.26328 -0.25735 -0.05479 -0.04406 -0.29546 14 1PX -0.20369 0.09816 0.08299 0.07989 -0.06408 15 1PY 0.14892 -0.15936 -0.06712 0.23967 -0.23724 16 1PZ 0.25270 -0.12176 -0.10369 -0.09944 0.07986 17 8 H 1S 0.01665 0.10640 -0.03573 -0.15192 0.33706 18 9 C 1S -0.26176 -0.25993 -0.05501 0.04604 -0.29531 19 1PX 0.20385 0.09942 0.08402 -0.08165 -0.06695 20 1PY 0.14851 0.16078 0.06658 0.23795 0.23875 21 1PZ -0.25144 -0.12215 -0.10282 0.09716 0.07882 22 10 H 1S -0.01753 0.10763 -0.03594 0.14943 0.33804 23 11 C 1S 0.15697 0.10655 0.43844 0.19644 0.10645 24 1PX 0.26364 0.05775 -0.09131 0.04632 0.20580 25 1PY 0.14449 0.45022 -0.05144 -0.37540 -0.14191 26 1PZ -0.32404 -0.07571 0.11144 -0.05221 -0.24762 27 12 H 1S 0.22181 -0.16965 -0.37968 0.04782 0.22333 28 13 C 1S -0.15749 0.10517 0.43934 -0.19583 0.10486 29 1PX -0.26167 0.05875 -0.09044 -0.04499 0.20213 30 1PY 0.14611 -0.44888 0.05233 -0.37610 0.14001 31 1PZ 0.32670 -0.07261 0.11210 0.05594 -0.24951 32 14 H 1S -0.22097 -0.17046 -0.37979 -0.05044 0.22307 33 15 H 1S 0.00943 0.34641 -0.33459 0.46268 -0.21446 34 16 H 1S -0.01124 0.34634 -0.33301 -0.46244 -0.21769 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.53878 0.10708 -0.36648 0.02403 2 1PX 0.07376 0.43493 0.01359 0.04794 3 1PY -0.20243 0.00764 0.29837 0.00335 4 1PZ -0.03655 -0.21325 -0.00618 -0.02857 5 2 H 1S 0.21926 -0.42119 0.35607 -0.05887 6 3 H 1S 0.33563 0.27908 0.37139 0.02399 7 4 C 1S 0.53885 -0.06339 -0.37657 -0.02129 8 1PX -0.07323 -0.43363 -0.03713 -0.04796 9 1PY -0.20265 0.04096 -0.29557 0.00540 10 1PZ 0.03608 0.21260 0.01831 0.02843 11 5 H 1S -0.33569 -0.32067 0.33589 -0.02666 12 6 H 1S -0.21934 0.37656 0.40336 0.05597 13 7 C 1S -0.00184 -0.00123 0.00819 0.01965 14 1PX 0.00920 -0.02445 0.00775 0.18465 15 1PY 0.00847 -0.00444 0.00577 0.00395 16 1PZ -0.01045 0.02991 -0.00677 -0.22861 17 8 H 1S -0.01105 0.02751 -0.01517 -0.21086 18 9 C 1S 0.00193 0.00028 0.00810 -0.01975 19 1PX -0.00933 0.02373 0.00914 -0.18636 20 1PY 0.00836 -0.00366 -0.00624 0.00353 21 1PZ 0.01031 -0.02885 -0.00834 0.22753 22 10 H 1S 0.01096 -0.02569 -0.01654 0.21113 23 11 C 1S -0.00455 0.04241 0.01931 -0.35991 24 1PX 0.00928 -0.02037 -0.00448 0.10682 25 1PY -0.01781 0.01878 -0.00230 -0.08847 26 1PZ 0.00040 0.00894 0.02273 -0.13155 27 12 H 1S 0.01035 -0.04832 -0.03319 0.41846 28 13 C 1S 0.00449 -0.04446 0.01696 0.35947 29 1PX -0.00923 0.02053 -0.00266 -0.10487 30 1PY -0.01797 0.01854 0.00388 -0.08870 31 1PZ -0.00020 -0.01177 0.02248 0.13244 32 14 H 1S -0.01046 0.05200 -0.03028 -0.41779 33 15 H 1S 0.01602 0.00756 -0.01763 -0.14263 34 16 H 1S -0.01585 -0.00564 -0.01723 0.14288 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00223 1.11010 3 1PY -0.06644 -0.00282 1.03317 4 1PZ -0.00131 -0.05560 0.00155 1.02811 5 2 H 1S 0.55330 0.62418 -0.42053 -0.30857 0.85181 6 3 H 1S 0.55438 -0.62225 -0.42638 0.30750 -0.00606 7 4 C 1S 0.32464 -0.00158 0.51249 0.00088 -0.00362 8 1PX -0.00029 0.29041 0.00003 0.35071 -0.00952 9 1PY -0.51250 0.00137 -0.61030 -0.00176 0.01479 10 1PZ -0.00030 0.35075 -0.00079 0.82633 0.00547 11 5 H 1S -0.00364 0.01074 -0.01767 -0.00622 0.09098 12 6 H 1S -0.00362 -0.00947 -0.01482 0.00545 -0.02603 13 7 C 1S -0.00059 -0.00061 0.00045 0.00009 0.00087 14 1PX 0.00084 0.00427 -0.00255 0.00632 -0.00178 15 1PY 0.00033 0.00025 -0.00026 0.00011 -0.00106 16 1PZ 0.00050 0.00395 -0.00178 0.00576 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0.00044 -0.02076 -0.00183 0.03181 26 1PZ 0.00025 -0.00090 -0.00499 -0.00132 -0.01024 27 12 H 1S 0.00019 0.00147 -0.02034 0.00043 0.02746 28 13 C 1S 0.00076 0.00617 0.32463 -0.26685 0.27809 29 1PX -0.00160 -0.01984 0.25845 0.43738 0.21204 30 1PY -0.00022 -0.00022 -0.30578 0.22024 -0.10910 31 1PZ -0.00060 -0.01624 -0.32027 0.65547 -0.25903 32 14 H 1S 0.00224 0.00892 0.00440 0.00998 -0.01014 33 15 H 1S 0.00013 0.00645 -0.01507 0.00767 0.00177 34 16 H 1S -0.00045 0.00036 0.05296 -0.00467 -0.07934 16 17 18 19 20 16 1PZ 1.02217 17 8 H 1S -0.57284 0.86293 18 9 C 1S 0.02345 -0.02343 1.10525 19 1PX 0.08500 0.00334 0.03943 1.00733 20 1PY 0.02370 -0.02479 -0.01502 -0.02141 0.98062 21 1PZ 0.15228 -0.00402 -0.04857 -0.03383 0.02614 22 10 H 1S -0.00371 -0.01268 0.56175 0.46791 -0.33087 23 11 C 1S -0.00861 0.03978 0.32463 -0.26776 -0.27880 24 1PX -0.00189 0.02603 0.25919 0.42830 -0.20844 25 1PY 0.00190 0.03295 0.30647 -0.21660 -0.11023 26 1PZ 0.00705 -0.03088 -0.31901 0.65688 0.26255 27 12 H 1S -0.00049 0.00670 0.00440 0.01002 0.01017 28 13 C 1S 0.33011 -0.00896 -0.00330 0.00691 -0.01264 29 1PX 0.65513 -0.01553 0.00400 0.00659 -0.00790 30 1PY -0.27095 0.00385 0.02077 0.00142 0.03179 31 1PZ 0.15281 0.02042 -0.00527 -0.00214 0.01033 32 14 H 1S -0.01288 0.08889 -0.02034 0.00055 -0.02746 33 15 H 1S -0.00789 -0.02247 0.05296 -0.00524 0.07933 34 16 H 1S 0.00606 -0.01331 -0.01507 0.00771 -0.00175 21 22 23 24 25 21 1PZ 1.02135 22 10 H 1S -0.56762 0.86293 23 11 C 1S 0.32876 -0.00895 1.12080 24 1PX 0.65655 -0.01585 -0.03311 1.04435 25 1PY 0.27451 -0.00389 -0.03623 -0.03344 1.10279 26 1PZ 0.16302 0.02016 0.04069 -0.02987 0.04146 27 12 H 1S -0.01283 0.08889 0.55286 -0.47598 0.31638 28 13 C 1S -0.00855 0.03978 -0.01945 0.00474 -0.01246 29 1PX -0.00104 0.02451 0.00535 -0.16356 0.00129 30 1PY -0.00218 -0.03288 0.01247 -0.00227 0.00438 31 1PZ 0.00723 -0.03218 -0.00585 -0.11343 -0.00364 32 14 H 1S -0.00045 0.00670 0.00206 0.00039 0.01239 33 15 H 1S 0.00578 -0.01331 0.00669 -0.00327 0.00203 34 16 H 1S -0.00784 -0.02247 0.55677 0.04390 -0.80866 26 27 28 29 30 26 1PZ 1.05653 27 12 H 1S 0.57682 0.84512 28 13 C 1S -0.00637 0.00206 1.12078 29 1PX -0.11707 0.00019 -0.03304 1.04311 30 1PY 0.00291 -0.01239 0.03615 0.03260 1.10295 31 1PZ -0.11536 -0.00013 0.04079 -0.02950 -0.04207 32 14 H 1S 0.00006 0.03338 0.55287 -0.46837 -0.31766 33 15 H 1S 0.00383 -0.00271 0.55677 0.03788 0.80878 34 16 H 1S -0.04518 -0.00078 0.00669 -0.00344 -0.00204 31 32 33 34 31 1PZ 1.05758 32 14 H 1S 0.58234 0.84518 33 15 H 1S -0.04832 -0.00078 0.85258 34 16 H 1S 0.00369 -0.00271 0.00712 0.85257 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00000 1.11010 3 1PY 0.00000 0.00000 1.03317 4 1PZ 0.00000 0.00000 0.00000 1.02811 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85181 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85995 7 4 C 1S 0.00000 1.11725 8 1PX 0.00000 0.00000 1.11006 9 1PY 0.00000 0.00000 0.00000 1.03318 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02804 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85996 12 6 H 1S 0.00000 0.85182 13 7 C 1S 0.00000 0.00000 1.10525 14 1PX 0.00000 0.00000 0.00000 1.00637 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98075 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.02217 17 8 H 1S 0.00000 0.86293 18 9 C 1S 0.00000 0.00000 1.10525 19 1PX 0.00000 0.00000 0.00000 1.00733 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98062 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.02135 22 10 H 1S 0.00000 0.86293 23 11 C 1S 0.00000 0.00000 1.12080 24 1PX 0.00000 0.00000 0.00000 1.04435 25 1PY 0.00000 0.00000 0.00000 0.00000 1.10279 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.05653 27 12 H 1S 0.00000 0.84512 28 13 C 1S 0.00000 0.00000 1.12078 29 1PX 0.00000 0.00000 0.00000 1.04311 30 1PY 0.00000 0.00000 0.00000 0.00000 1.10295 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.05758 32 14 H 1S 0.00000 0.84518 33 15 H 1S 0.00000 0.00000 0.85258 34 16 H 1S 0.00000 0.00000 0.00000 0.85257 Gross orbital populations: 1 1 1 C 1S 1.11725 2 1PX 1.11010 3 1PY 1.03317 4 1PZ 1.02811 5 2 H 1S 0.85181 6 3 H 1S 0.85995 7 4 C 1S 1.11725 8 1PX 1.11006 9 1PY 1.03318 10 1PZ 1.02804 11 5 H 1S 0.85996 12 6 H 1S 0.85182 13 7 C 1S 1.10525 14 1PX 1.00637 15 1PY 0.98075 16 1PZ 1.02217 17 8 H 1S 0.86293 18 9 C 1S 1.10525 19 1PX 1.00733 20 1PY 0.98062 21 1PZ 1.02135 22 10 H 1S 0.86293 23 11 C 1S 1.12080 24 1PX 1.04435 25 1PY 1.10279 26 1PZ 1.05653 27 12 H 1S 0.84512 28 13 C 1S 1.12078 29 1PX 1.04311 30 1PY 1.10295 31 1PZ 1.05758 32 14 H 1S 0.84518 33 15 H 1S 0.85258 34 16 H 1S 0.85257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288630 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851810 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859949 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288530 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851818 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114549 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862931 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.324466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845124 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.324427 0.000000 0.000000 0.000000 14 H 0.000000 0.845181 0.000000 0.000000 15 H 0.000000 0.000000 0.852578 0.000000 16 H 0.000000 0.000000 0.000000 0.852575 Mulliken charges: 1 1 C -0.288630 2 H 0.148190 3 H 0.140051 4 C -0.288530 5 H 0.140044 6 H 0.148182 7 C -0.114544 8 H 0.137067 9 C -0.114549 10 H 0.137069 11 C -0.324466 12 H 0.154876 13 C -0.324427 14 H 0.154819 15 H 0.147422 16 H 0.147425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000388 4 C -0.000305 7 C 0.022523 9 C 0.022520 11 C -0.022165 13 C -0.022185 APT charges: 1 1 C -0.288630 2 H 0.148190 3 H 0.140051 4 C -0.288530 5 H 0.140044 6 H 0.148182 7 C -0.114544 8 H 0.137067 9 C -0.114549 10 H 0.137069 11 C -0.324466 12 H 0.154876 13 C -0.324427 14 H 0.154819 15 H 0.147422 16 H 0.147425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000388 4 C -0.000305 7 C 0.022523 9 C 0.022520 11 C -0.022165 13 C -0.022185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329671732173D+02 E-N=-2.239824392138D+02 KE=-2.079569479064D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934247 4 O -0.809425 -0.811146 5 O -0.752260 -0.773717 6 O -0.676067 -0.681789 7 O -0.620685 -0.599655 8 O -0.584405 -0.577317 9 O -0.550376 -0.498391 10 O -0.526688 -0.485387 11 O -0.520764 -0.505438 12 O -0.455673 -0.459178 13 O -0.439380 -0.442323 14 O -0.438291 -0.466730 15 O -0.436697 -0.417867 16 O -0.387496 -0.375511 17 O -0.350913 -0.350706 18 V 0.011038 -0.262945 19 V 0.046790 -0.239685 20 V 0.073961 -0.220879 21 V 0.161493 -0.180548 22 V 0.190060 -0.207061 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215856 -0.145937 27 V 0.216131 -0.181608 28 V 0.230466 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191299 33 V 0.243686 -0.218436 34 V 0.245512 -0.208693 Total kinetic energy from orbitals=-2.079569479064D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.032 52.733 -15.583 0.005 24.006 This type of calculation cannot be archived. I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 16:55:31 2018.