Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7560. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\por duct_TS_pm6_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 0.37165 1.41174 0.50988 H 0.25226 2.48159 0.40137 H 0.05879 1.03989 1.48064 C 1.2563 0.7121 -0.28505 H 1.83953 1.23276 -1.04405 C 1.26416 -0.69903 -0.28516 C 0.38759 -1.40863 0.50962 H 0.27924 -2.47952 0.4004 H 0.06972 -1.04043 1.48006 H 1.85323 -1.21299 -1.04425 C -1.45983 0.68373 -0.25391 H -1.99064 1.23697 0.51076 H -1.29922 1.23684 -1.17149 C -1.45308 -0.69803 -0.25415 H -1.28621 -1.24944 -1.17155 H -1.9774 -1.25694 0.51074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371646 1.411739 0.509878 2 1 0 0.252257 2.481586 0.401367 3 1 0 0.058793 1.039892 1.480635 4 6 0 1.256301 0.712098 -0.285046 5 1 0 1.839534 1.232763 -1.044046 6 6 0 1.264157 -0.699029 -0.285161 7 6 0 0.387590 -1.408626 0.509615 8 1 0 0.279241 -2.479518 0.400396 9 1 0 0.069720 -1.040427 1.480059 10 1 0 1.853233 -1.212988 -1.044255 11 6 0 -1.459830 0.683726 -0.253906 12 1 0 -1.990635 1.236965 0.510756 13 1 0 -1.299218 1.236840 -1.171485 14 6 0 -1.453084 -0.698031 -0.254151 15 1 0 -1.286206 -1.249441 -1.171545 16 1 0 -1.977400 -1.256938 0.510742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081943 0.000000 3 H 1.085595 1.811278 0.000000 4 C 1.379861 2.147174 2.158496 0.000000 5 H 2.145089 2.483591 3.095521 1.089648 0.000000 6 C 2.425697 3.407576 2.755864 1.411149 2.153784 7 C 2.820410 3.894070 2.654473 2.425616 3.391009 8 H 3.893893 4.961177 3.688056 3.407476 4.278079 9 H 2.654341 3.688017 2.080348 2.755887 3.830240 10 H 3.391109 4.278180 3.830216 2.153760 2.445789 11 C 2.113687 2.567669 2.332746 2.716458 3.436796 12 H 2.368738 2.567413 2.275886 3.383989 4.133718 13 H 2.376838 2.535810 2.986088 2.755323 3.141341 14 C 2.892146 3.667132 2.883684 3.054535 3.897850 15 H 3.557743 4.331453 3.752882 3.331345 3.993475 16 H 3.555257 4.354296 3.219037 3.868747 4.815077 6 7 8 9 10 6 C 0.000000 7 C 1.379698 0.000000 8 H 2.147135 1.081886 0.000000 9 H 2.158526 1.085529 1.811230 0.000000 10 H 1.089673 2.144970 2.483660 3.095619 0.000000 11 C 3.055011 2.893763 3.668595 2.884244 3.898533 12 H 3.869784 3.557402 4.356233 3.220423 4.816186 13 H 3.332274 3.559482 4.332858 3.753748 3.994470 14 C 2.717418 2.115742 2.569645 2.333163 3.438194 15 H 2.755536 2.377653 2.536673 2.985503 3.142230 16 H 3.384142 2.369850 2.568912 2.275336 4.134452 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.083366 1.818789 0.000000 14 C 1.381773 2.149012 2.146835 0.000000 15 H 2.146938 3.083597 2.486315 1.083288 0.000000 16 H 2.149126 2.493938 3.083626 1.082749 1.818762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992327 3.8661145 2.4556805 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.702309158382 2.667800081114 0.963529781183 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 0.476696645103 4.689517915203 0.758473708778 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 0.111102668531 1.965111087779 2.797994652765 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 2.374064830470 1.345670199776 -0.538658875275 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 3.476215472132 2.329584456755 -1.972961010135 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 C6 Shell 6 SP 6 bf 12 - 15 2.388910518970 -1.320973368945 -0.538876193780 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 C7 Shell 7 SP 6 bf 16 - 19 0.732438951845 -2.661917363662 0.963032783211 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 20 - 20 0.527689015073 -4.685609961560 0.756638784703 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 H9 Shell 9 S 6 bf 21 - 21 0.131751705985 -1.966122091260 2.796906170513 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 H10 Shell 10 S 6 bf 22 - 22 3.502102830426 -2.292215122477 -1.973355962896 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 -2.758678900570 1.292054889933 -0.479812803496 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 -3.761754980537 2.337525085965 0.965188960728 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 H13 Shell 13 S 6 bf 28 - 28 -2.455166206915 2.337288870198 -2.213785818784 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 C14 Shell 14 SP 6 bf 29 - 32 -2.745930808078 -1.319087422264 -0.480275786399 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 H15 Shell 15 S 6 bf 33 - 33 -2.430577090474 -2.361101309199 -2.213899202352 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 -3.736744455168 -2.375268586017 0.965162504562 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 144.0469762660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860254822 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=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.09D-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=1.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-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 -- -1.05765 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34949 -0.08820 0.47074 0.36856 -0.04157 2 1PX 0.04198 -0.11803 0.05623 -0.05897 -0.16496 3 1PY -0.09820 0.03917 0.01143 0.08461 0.02224 4 1PZ -0.05786 0.03529 -0.05761 0.12111 0.05049 5 2 H 1S 0.12152 -0.01576 0.22686 0.21647 0.00730 6 3 H 1S 0.16158 -0.00738 0.17523 0.23627 0.03366 7 4 C 1S 0.42077 -0.30338 0.28841 -0.26977 -0.18308 8 1PX -0.08883 -0.01644 -0.08419 -0.15100 -0.01522 9 1PY -0.06899 0.06980 0.20403 0.20298 -0.12129 10 1PZ 0.05900 -0.01147 0.06472 0.17738 -0.00892 11 5 H 1S 0.13872 -0.12333 0.13544 -0.18314 -0.11895 12 6 C 1S 0.42073 -0.30467 -0.28726 -0.26951 0.18333 13 1PX -0.08954 -0.01524 0.08203 -0.14877 0.01683 14 1PY 0.06802 -0.06906 0.20524 -0.20487 -0.12099 15 1PZ 0.05900 -0.01178 -0.06468 0.17738 0.00851 16 7 C 1S 0.34925 -0.09047 -0.47041 0.36877 0.04115 17 1PX 0.04095 -0.11764 -0.05581 -0.05800 0.16460 18 1PY 0.09870 -0.04048 0.01085 -0.08527 0.02392 19 1PZ -0.05784 0.03564 0.05753 0.12097 -0.05086 20 8 H 1S 0.12140 -0.01682 -0.22676 0.21655 -0.00743 21 9 H 1S 0.16149 -0.00817 -0.17524 0.23631 -0.03420 22 10 H 1S 0.13870 -0.12392 -0.13494 -0.18300 0.11927 23 11 C 1S 0.27714 0.50644 0.11813 -0.12771 0.40902 24 1PX 0.04627 -0.04411 0.03259 0.05699 -0.03847 25 1PY -0.06257 -0.14405 0.08573 0.08362 0.27819 26 1PZ 0.01256 -0.00511 0.01099 0.06225 -0.00323 27 12 H 1S 0.11325 0.21088 0.07881 -0.01887 0.28968 28 13 H 1S 0.11897 0.19682 0.08159 -0.05926 0.27195 29 14 C 1S 0.27696 0.50590 -0.12060 -0.12829 -0.40898 30 1PX 0.04559 -0.04558 -0.03305 0.05776 0.03542 31 1PY 0.06314 0.14398 0.08461 -0.08267 0.27866 32 1PZ 0.01256 -0.00509 -0.01086 0.06214 0.00317 33 15 H 1S 0.11889 0.19644 -0.08258 -0.05956 -0.27196 34 16 H 1S 0.11317 0.21049 -0.07986 -0.01922 -0.28973 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.23978 0.06020 -0.00932 -0.00422 0.02900 2 1PX 0.15043 0.01352 -0.08358 -0.24111 -0.00955 3 1PY -0.11817 0.34641 0.09818 0.04691 0.04682 4 1PZ -0.25317 -0.15521 0.15883 0.30684 0.14842 5 2 H 1S -0.18731 0.26324 0.05763 0.03535 0.03237 6 3 H 1S -0.24399 -0.14798 0.10456 0.23680 0.10615 7 4 C 1S 0.28064 0.00129 0.02519 -0.01999 -0.01951 8 1PX 0.06952 0.12853 0.20793 0.18811 0.13935 9 1PY 0.16711 0.29792 -0.03675 -0.28507 0.05616 10 1PZ -0.11752 -0.23156 -0.13235 -0.16012 -0.06997 11 5 H 1S 0.25972 0.24382 0.13843 0.04715 0.10172 12 6 C 1S -0.28059 0.00147 0.02494 -0.01980 -0.02003 13 1PX -0.07140 0.13188 0.20735 0.18496 0.14116 14 1PY 0.16614 -0.29652 0.03923 0.28710 -0.05465 15 1PZ 0.11731 -0.23175 -0.13223 -0.16014 -0.07169 16 7 C 1S 0.23984 0.06000 -0.00912 -0.00424 0.02856 17 1PX -0.14934 0.01733 -0.08259 -0.24067 -0.00979 18 1PY -0.12014 -0.34605 -0.09923 -0.04936 -0.05122 19 1PZ 0.25287 -0.15553 0.15882 0.30692 0.14720 20 8 H 1S 0.18754 0.26305 0.05778 0.03516 0.03536 21 9 H 1S 0.24384 -0.14814 0.10469 0.23697 0.10437 22 10 H 1S -0.25954 0.24401 0.13816 0.04735 0.10280 23 11 C 1S 0.14381 0.01012 -0.00302 -0.02071 0.02217 24 1PX -0.03233 -0.00601 -0.20051 0.10885 0.11850 25 1PY 0.09344 0.09563 0.04360 0.19128 -0.56081 26 1PZ -0.05000 -0.13622 0.42617 -0.22187 -0.02969 27 12 H 1S 0.07752 -0.02128 0.28219 -0.07453 -0.25501 28 13 H 1S 0.12488 0.11899 -0.24208 0.19863 -0.17022 29 14 C 1S -0.14377 0.01054 -0.00307 -0.02075 0.02200 30 1PX 0.03133 -0.00514 -0.19998 0.11086 0.11284 31 1PY 0.09387 -0.09589 -0.04568 -0.19011 0.56199 32 1PZ 0.04942 -0.13628 0.42618 -0.22213 -0.03007 33 15 H 1S -0.12457 0.11927 -0.24213 0.19877 -0.16994 34 16 H 1S -0.07778 -0.02103 0.28214 -0.07466 -0.25536 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.05063 -0.00780 0.05257 0.00573 0.01051 2 1PX -0.09003 0.31183 0.11805 0.07288 0.10570 3 1PY 0.48436 -0.04518 0.01135 0.33043 0.05736 4 1PZ -0.11679 0.23053 -0.29156 -0.03726 -0.23679 5 2 H 1S 0.34742 -0.08597 0.05251 0.26975 0.06243 6 3 H 1S -0.18621 0.09434 -0.19911 -0.15856 -0.18451 7 4 C 1S -0.06374 0.02405 -0.06527 0.04696 -0.02026 8 1PX 0.14353 0.28696 -0.24700 0.04459 -0.14720 9 1PY 0.00530 0.18699 -0.02405 -0.38676 0.00483 10 1PZ -0.20145 0.27337 0.21044 0.19878 0.13756 11 5 H 1S 0.12743 0.05829 -0.27170 -0.22264 -0.16177 12 6 C 1S 0.06358 0.02206 0.06585 0.04700 0.02028 13 1PX -0.14203 0.28213 0.25533 0.04048 0.14711 14 1PY 0.00284 -0.18310 -0.02671 0.38720 0.00594 15 1PZ 0.20127 0.27870 -0.20287 0.19835 -0.13753 16 7 C 1S 0.05086 -0.00624 -0.05275 0.00574 -0.01050 17 1PX 0.08511 0.31393 -0.10951 0.07584 -0.10621 18 1PY 0.48495 0.04777 0.01154 -0.32936 0.05646 19 1PZ 0.11844 0.22192 0.29791 -0.03719 0.23673 20 8 H 1S -0.34726 -0.08418 -0.05509 0.26954 -0.06270 21 9 H 1S 0.18714 0.08830 0.20182 -0.15830 0.18450 22 10 H 1S -0.12650 0.05086 0.27346 -0.22223 0.16200 23 11 C 1S -0.02228 0.01002 0.00122 0.00349 0.00033 24 1PX 0.00067 -0.30517 0.11507 -0.16812 -0.15861 25 1PY -0.00601 0.03276 0.00289 -0.10951 0.00010 26 1PZ -0.04563 -0.18593 -0.27229 -0.04943 0.37584 27 12 H 1S -0.03607 0.02798 -0.20506 -0.00879 0.28244 28 13 H 1S 0.02370 0.08912 0.20095 -0.03128 -0.27951 29 14 C 1S 0.02249 0.01007 -0.00094 0.00365 -0.00033 30 1PX 0.00007 -0.30110 -0.12326 -0.16900 0.15850 31 1PY -0.00108 -0.03574 0.00073 0.10783 0.00182 32 1PZ 0.04526 -0.19315 0.26725 -0.04937 -0.37572 33 15 H 1S -0.02518 0.09432 -0.19855 -0.03129 0.27938 34 16 H 1S 0.03389 0.02206 0.20577 -0.00892 -0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01732 0.03066 0.09826 1 1 C 1S 0.05500 -0.04777 -0.08127 -0.01887 -0.04945 2 1PX -0.46410 0.06164 0.47900 -0.02627 0.34792 3 1PY -0.16003 0.04762 0.14715 0.00747 0.10024 4 1PZ -0.26615 -0.02730 0.28355 -0.01911 0.18008 5 2 H 1S -0.04075 0.01096 0.00715 -0.00190 -0.02130 6 3 H 1S 0.00095 -0.09731 0.01265 -0.07272 0.01735 7 4 C 1S 0.00088 0.00636 -0.00433 0.01676 -0.05372 8 1PX -0.18620 0.35313 -0.23112 0.34179 -0.30371 9 1PY -0.03510 0.02580 -0.04872 0.01079 -0.00457 10 1PZ -0.23648 0.31082 -0.21112 0.29086 -0.29863 11 5 H 1S 0.05322 -0.00968 -0.03348 -0.01127 0.00095 12 6 C 1S -0.00011 0.00636 -0.00416 -0.01679 0.05365 13 1PX 0.22625 0.32933 -0.22663 -0.34550 0.30362 14 1PY -0.03513 -0.01797 0.04602 0.00776 -0.00116 15 1PZ 0.27091 0.28149 -0.20691 -0.29419 0.29839 16 7 C 1S -0.05986 -0.04102 -0.08129 0.01755 0.04905 17 1PX 0.47038 0.00854 0.48057 0.03422 -0.34799 18 1PY -0.15974 -0.02899 -0.14236 0.00539 0.09631 19 1PZ 0.26166 -0.05760 0.28362 0.02394 -0.17968 20 8 H 1S 0.04180 0.00643 0.00699 0.00181 0.02134 21 9 H 1S -0.01228 -0.09644 0.01141 0.07279 -0.01734 22 10 H 1S -0.05410 -0.00359 -0.03365 0.01068 -0.00104 23 11 C 1S -0.02119 0.07659 0.04482 0.07064 0.05866 24 1PX 0.24487 0.46329 0.20954 0.48836 0.34854 25 1PY -0.01567 0.10345 0.04261 0.07312 0.05816 26 1PZ 0.11936 0.17926 0.08913 0.19775 0.14668 27 12 H 1S -0.05159 0.01306 0.04897 -0.04275 0.00086 28 13 H 1S -0.07425 0.02775 0.04305 -0.03097 -0.00189 29 14 C 1S 0.02982 0.07339 0.04589 -0.06957 -0.05829 30 1PX -0.19026 0.48969 0.21871 -0.48582 -0.34844 31 1PY -0.02940 -0.09606 -0.04163 0.06744 0.05448 32 1PZ -0.09825 0.19176 0.09262 -0.19630 -0.14634 33 15 H 1S 0.07686 0.01918 0.04244 0.03157 0.00199 34 16 H 1S 0.05260 0.00708 0.04812 0.04335 -0.00073 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03969 -0.14413 0.02921 -0.01856 0.14600 2 1PX -0.13156 -0.22071 0.00100 -0.00942 0.11223 3 1PY 0.22538 0.08780 0.00219 0.03993 -0.40366 4 1PZ 0.02742 0.31224 0.00553 -0.01831 0.07916 5 2 H 1S -0.24696 0.04593 -0.02684 -0.02833 0.29792 6 3 H 1S 0.07499 -0.20613 -0.01946 0.03860 -0.28581 7 4 C 1S -0.14330 0.07263 0.00635 0.02407 -0.24310 8 1PX -0.06068 -0.29718 -0.00648 -0.00124 0.07381 9 1PY 0.56903 0.06001 -0.03700 0.01712 -0.15001 10 1PZ 0.04776 0.29522 -0.00631 0.00456 -0.07021 11 5 H 1S -0.11045 0.31072 0.01445 -0.02073 0.16621 12 6 C 1S 0.14361 0.07173 -0.00616 0.02406 -0.24090 13 1PX 0.05363 -0.29617 0.00675 -0.00109 0.07074 14 1PY 0.56947 -0.06454 -0.03702 -0.01731 0.15139 15 1PZ -0.04705 0.29514 0.00638 0.00459 -0.06921 16 7 C 1S 0.03941 -0.14389 -0.02914 -0.01874 0.14487 17 1PX 0.12860 -0.21970 -0.00112 -0.00897 0.10663 18 1PY 0.22631 -0.09072 0.00169 -0.03993 0.40421 19 1PZ -0.02662 0.31166 -0.00546 -0.01827 0.08074 20 8 H 1S 0.24680 0.04517 0.02630 -0.02808 0.29840 21 9 H 1S -0.07534 -0.20566 0.01956 0.03858 -0.28644 22 10 H 1S 0.11097 0.31067 -0.01451 -0.02077 0.16605 23 11 C 1S -0.01083 0.00310 -0.20495 -0.02551 0.01604 24 1PX -0.00038 0.01147 -0.07178 0.17233 0.00030 25 1PY 0.02359 0.00187 0.62735 -0.01875 0.01665 26 1PZ -0.00046 -0.00451 -0.02491 -0.39969 -0.04775 27 12 H 1S -0.00914 0.00538 -0.16672 0.41230 0.02786 28 13 H 1S -0.00329 -0.00741 -0.16586 -0.36641 -0.06345 29 14 C 1S 0.01089 0.00308 0.20547 -0.02434 0.01635 30 1PX 0.00014 0.01139 0.06450 0.17206 0.00067 31 1PY 0.02356 -0.00185 0.62763 0.02385 -0.01573 32 1PZ 0.00053 -0.00455 0.02713 -0.39891 -0.04756 33 15 H 1S 0.00329 -0.00750 0.16740 -0.36507 -0.06312 34 16 H 1S 0.00903 0.00537 0.16416 0.41254 0.02802 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 0.21303 -0.16723 0.39982 0.00802 0.18642 2 1PX 0.23179 0.01887 -0.04656 0.01078 -0.05232 3 1PY -0.03625 0.11575 0.14316 0.01559 0.36950 4 1PZ -0.34145 -0.15174 0.14483 0.01106 -0.00860 5 2 H 1S -0.14938 -0.00102 -0.38513 -0.00006 -0.43417 6 3 H 1S 0.20192 0.31478 -0.32098 0.00338 -0.02384 7 4 C 1S -0.35187 0.33984 -0.00532 0.07385 0.15015 8 1PX 0.24834 0.13191 0.05864 0.04235 -0.07735 9 1PY -0.02947 -0.05472 -0.03336 0.00482 -0.28571 10 1PZ -0.17339 -0.15552 -0.08082 -0.07022 0.10216 11 5 H 1S 0.04845 -0.39935 -0.05250 -0.11405 0.11188 12 6 C 1S 0.35286 -0.34044 -0.00715 -0.07386 -0.15240 13 1PX -0.24886 -0.13150 0.05798 -0.04258 0.07995 14 1PY -0.03283 -0.05584 0.03295 0.00431 -0.28313 15 1PZ 0.17436 0.15588 -0.08023 0.07036 -0.10123 16 7 C 1S -0.21378 0.16627 0.39949 -0.00884 -0.18685 17 1PX -0.23211 -0.01989 -0.04522 -0.01066 0.04954 18 1PY -0.04130 0.11602 -0.14228 0.01563 0.36998 19 1PZ 0.34131 0.15089 0.14473 -0.01133 0.00698 20 8 H 1S 0.14761 0.00209 -0.38381 0.00077 0.43437 21 9 H 1S -0.20073 -0.31368 -0.32133 -0.00265 0.02559 22 10 H 1S -0.04831 0.40020 -0.05113 0.11420 -0.10890 23 11 C 1S 0.00716 -0.08904 0.09940 0.47126 0.02615 24 1PX -0.01921 0.03842 -0.02296 -0.13200 0.00529 25 1PY -0.00779 0.02384 0.06748 -0.03140 -0.04045 26 1PZ -0.00261 -0.01441 -0.01966 0.06201 -0.02914 27 12 H 1S -0.00325 0.07170 -0.07822 -0.40804 0.02378 28 13 H 1S -0.00428 0.03612 -0.10353 -0.25369 -0.01836 29 14 C 1S -0.00719 0.08882 0.09899 -0.47035 -0.02684 30 1PX 0.01921 -0.03855 -0.02205 0.13194 -0.00482 31 1PY -0.00755 0.02359 -0.06833 -0.03071 -0.04000 32 1PZ 0.00291 0.01460 -0.01948 -0.06250 0.02928 33 15 H 1S 0.00458 -0.03580 -0.10347 0.25250 0.01909 34 16 H 1S 0.00303 -0.07159 -0.07823 0.40737 -0.02323 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09172 0.00121 0.10230 0.31119 2 1PX 0.12580 -0.00581 -0.04600 -0.02272 3 1PY 0.14271 0.02407 -0.01222 -0.08970 4 1PZ -0.22837 -0.00915 0.05737 0.17340 5 2 H 1S -0.19764 -0.02579 -0.06130 -0.10394 6 3 H 1S 0.17177 0.01299 -0.12927 -0.38383 7 4 C 1S -0.29874 0.01301 0.01746 0.06279 8 1PX -0.06671 -0.00928 0.03915 0.19755 9 1PY -0.24281 -0.02345 0.01584 0.05324 10 1PZ 0.12811 0.01331 -0.02957 -0.26118 11 5 H 1S 0.39633 0.00977 -0.05228 -0.28370 12 6 C 1S -0.29763 -0.01228 0.01761 -0.06271 13 1PX -0.06950 0.01133 0.03786 -0.19839 14 1PY 0.24406 -0.02396 -0.01403 0.05093 15 1PZ 0.12837 -0.01467 -0.02768 0.26140 16 7 C 1S 0.09300 0.00352 0.10108 -0.31215 17 1PX 0.12735 0.00347 -0.04632 0.02416 18 1PY -0.14381 0.02469 0.01023 -0.08954 19 1PZ -0.22908 0.01170 0.05633 -0.17380 20 8 H 1S -0.20070 0.02299 -0.06209 0.10445 21 9 H 1S 0.17229 -0.01892 -0.12725 0.38491 22 10 H 1S 0.39651 -0.01208 -0.05026 0.28382 23 11 C 1S -0.04498 -0.11573 -0.35618 -0.06419 24 1PX 0.00392 -0.16267 0.05731 -0.01039 25 1PY -0.03303 -0.00187 -0.27245 -0.01578 26 1PZ 0.00757 0.45185 0.03729 -0.00118 27 12 H 1S 0.04063 -0.26316 0.33694 0.05534 28 13 H 1S 0.04555 0.43447 0.36405 0.05610 29 14 C 1S -0.04504 0.09927 -0.36207 0.06535 30 1PX 0.00360 0.16529 0.04718 0.01039 31 1PY 0.03328 0.01239 0.27325 -0.01658 32 1PZ 0.00734 -0.45023 0.05770 0.00102 33 15 H 1S 0.04556 -0.41789 0.38427 -0.05731 34 16 H 1S 0.04092 0.27893 0.32571 -0.05648 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03135 0.98503 3 1PY 0.03030 0.00235 1.08816 4 1PZ 0.03544 -0.02417 -0.04807 1.07109 5 2 H 1S 0.55285 -0.07713 0.80637 -0.10539 0.86536 6 3 H 1S 0.55214 -0.24470 -0.30795 0.70783 -0.00635 7 4 C 1S 0.29848 0.33545 -0.25417 -0.27041 -0.01343 8 1PX -0.36553 0.19259 0.34545 0.51749 0.01608 9 1PY 0.23670 0.30802 -0.06282 -0.17790 -0.00242 10 1PZ 0.25165 0.62834 -0.12425 0.07661 -0.00264 11 5 H 1S -0.01270 -0.01423 0.00694 0.02012 -0.01991 12 6 C 1S -0.00277 -0.00248 0.01310 -0.00890 0.04891 13 1PX -0.00704 0.00224 0.01867 -0.01475 0.00267 14 1PY -0.00752 -0.02574 0.01548 0.00061 0.06706 15 1PZ -0.01580 -0.02079 0.00101 -0.01485 0.00969 16 7 C 1S -0.03376 0.04113 0.02965 0.01843 0.01343 17 1PX 0.04163 -0.22930 -0.07364 -0.12813 -0.01330 18 1PY -0.02927 0.07091 0.02697 0.04391 0.00990 19 1PZ 0.01855 -0.12772 -0.04527 -0.11506 -0.00219 20 8 H 1S 0.01342 -0.01314 -0.01002 -0.00216 0.00219 21 9 H 1S 0.00452 -0.00075 -0.01640 0.00243 0.00061 22 10 H 1S 0.03980 0.05927 -0.02634 -0.02002 -0.01274 23 11 C 1S 0.01386 -0.10904 -0.04895 -0.06682 -0.00499 24 1PX 0.13470 -0.39868 -0.15115 -0.22174 -0.00254 25 1PY 0.02019 -0.08783 -0.01855 -0.05106 0.00106 26 1PZ 0.04819 -0.17367 -0.05895 -0.09425 -0.00024 27 12 H 1S -0.00043 -0.02492 -0.00053 -0.01252 0.00680 28 13 H 1S 0.00665 -0.01385 -0.00279 -0.01079 0.00617 29 14 C 1S -0.00427 -0.00870 0.00404 -0.01253 0.00905 30 1PX -0.03248 0.00841 0.00731 -0.01828 -0.00558 31 1PY 0.00075 0.02249 0.01035 0.01445 0.01367 32 1PZ -0.01399 0.00299 0.00281 -0.00980 -0.00217 33 15 H 1S 0.00883 -0.03331 -0.01358 -0.01838 -0.00233 34 16 H 1S 0.00897 -0.03427 -0.01434 -0.02077 -0.00197 6 7 8 9 10 6 3 H 1S 0.85081 7 4 C 1S 0.00167 1.10059 8 1PX 0.02999 0.05263 1.00931 9 1PY -0.00589 0.02930 0.02703 0.99341 10 1PZ 0.00072 -0.03459 -0.00502 -0.02305 1.05079 11 5 H 1S 0.07756 0.56723 0.42334 0.38251 -0.56408 12 6 C 1S -0.01652 0.28489 0.01929 -0.48746 0.03082 13 1PX -0.03873 0.01391 0.36979 -0.00796 0.24238 14 1PY -0.01729 0.48764 0.01925 -0.64802 0.01778 15 1PZ -0.03440 0.03095 0.24254 -0.01526 0.31149 16 7 C 1S 0.00453 -0.00277 -0.00713 0.00745 -0.01580 17 1PX -0.00098 -0.00235 0.00216 0.02558 -0.02081 18 1PY 0.01641 -0.01312 -0.01885 0.01556 -0.00124 19 1PZ 0.00241 -0.00891 -0.01479 -0.00077 -0.01492 20 8 H 1S 0.00059 0.04892 0.00350 -0.06704 0.00974 21 9 H 1S 0.04884 -0.01653 -0.03892 0.01687 -0.03440 22 10 H 1S 0.00759 -0.01954 -0.00776 0.01992 -0.00999 23 11 C 1S 0.00530 -0.00181 0.02102 0.00441 0.02369 24 1PX 0.02219 -0.00222 -0.00783 0.00039 -0.01337 25 1PY -0.00125 -0.00069 0.02382 0.00612 0.02090 26 1PZ 0.01230 0.00572 0.00270 0.00786 0.00325 27 12 H 1S 0.00603 0.00804 0.03162 0.00815 0.03360 28 13 H 1S 0.00109 0.00071 0.02827 0.00445 0.02082 29 14 C 1S -0.00851 -0.00625 0.03928 0.00600 0.02947 30 1PX -0.05395 -0.01331 0.21654 0.02449 0.17296 31 1PY 0.00706 0.00005 -0.02820 -0.00583 -0.02376 32 1PZ -0.01927 -0.00548 0.08637 0.01159 0.06753 33 15 H 1S 0.00252 0.00161 -0.00247 0.00097 -0.00103 34 16 H 1S 0.00585 0.00203 -0.00863 -0.00217 -0.00718 11 12 13 14 15 11 5 H 1S 0.86248 12 6 C 1S -0.01954 1.10056 13 1PX -0.00756 0.05292 1.00980 14 1PY -0.01999 -0.02868 -0.02681 0.99275 15 1PZ -0.01002 -0.03464 -0.00543 0.02303 1.05061 16 7 C 1S 0.03982 0.29858 -0.36265 -0.24091 0.25190 17 1PX 0.05896 0.33256 0.20015 -0.30517 0.62695 18 1PY 0.02699 0.25797 -0.34281 -0.07008 0.13106 19 1PZ -0.02000 -0.27037 0.51564 0.18361 0.07693 20 8 H 1S -0.01274 -0.01343 0.01598 0.00261 -0.00270 21 9 H 1S 0.00759 0.00167 0.02988 0.00624 0.00067 22 10 H 1S -0.01510 0.56720 0.42762 -0.37764 -0.56416 23 11 C 1S 0.00422 -0.00625 0.03939 -0.00558 0.02950 24 1PX 0.02530 -0.01330 0.21580 -0.02195 0.17213 25 1PY 0.00155 -0.00019 0.03042 -0.00573 0.02548 26 1PZ 0.00862 -0.00548 0.08622 -0.01061 0.06731 27 12 H 1S 0.00015 0.00204 -0.00868 0.00207 -0.00720 28 13 H 1S 0.00670 0.00161 -0.00247 -0.00100 -0.00104 29 14 C 1S 0.00346 -0.00181 0.02102 -0.00417 0.02365 30 1PX 0.00331 -0.00220 -0.00754 -0.00058 -0.01307 31 1PY -0.00005 0.00067 -0.02394 0.00585 -0.02101 32 1PZ 0.00161 0.00571 0.00275 -0.00783 0.00323 33 15 H 1S 0.00308 0.00072 0.02819 -0.00413 0.02074 34 16 H 1S 0.00246 0.00799 0.03160 -0.00775 0.03344 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03102 0.98536 18 1PY -0.03067 -0.00350 1.08810 19 1PZ 0.03545 -0.02458 0.04779 1.07121 20 8 H 1S 0.55289 -0.06867 -0.80704 -0.10586 0.86532 21 9 H 1S 0.55219 -0.24864 0.30511 0.70766 -0.00634 22 10 H 1S -0.01270 -0.01415 -0.00710 0.02011 -0.01991 23 11 C 1S -0.00427 -0.00868 -0.00412 -0.01256 0.00901 24 1PX -0.03241 0.00889 -0.00742 -0.01805 -0.00531 25 1PY -0.00109 -0.02249 0.01001 -0.01464 -0.01365 26 1PZ -0.01397 0.00307 -0.00281 -0.00978 -0.00212 27 12 H 1S 0.00897 -0.03452 0.01402 -0.02082 -0.00197 28 13 H 1S 0.00881 -0.03351 0.01325 -0.01844 -0.00232 29 14 C 1S 0.01361 -0.10897 0.04760 -0.06655 -0.00497 30 1PX 0.13437 -0.40093 0.14709 -0.22219 -0.00257 31 1PY -0.01867 0.08374 -0.01616 0.04873 -0.00108 32 1PZ 0.04793 -0.17404 0.05706 -0.09429 -0.00025 33 15 H 1S 0.00667 -0.01393 0.00264 -0.01081 0.00621 34 16 H 1S -0.00044 -0.02488 0.00027 -0.01252 0.00682 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.07760 0.86251 23 11 C 1S -0.00851 0.00346 1.11899 24 1PX -0.05371 0.00329 -0.01138 1.02289 25 1PY -0.00761 0.00008 0.05832 -0.00968 1.02265 26 1PZ -0.01922 0.00161 -0.00605 -0.03900 -0.00837 27 12 H 1S 0.00585 0.00248 0.55469 -0.38615 0.39653 28 13 H 1S 0.00253 0.00308 0.55441 0.14217 0.39728 29 14 C 1S 0.00532 0.00420 0.30557 0.07622 -0.49399 30 1PX 0.02226 0.02532 0.07170 0.66157 0.05829 31 1PY 0.00145 -0.00130 0.49464 -0.04527 -0.64639 32 1PZ 0.01238 0.00861 0.03042 0.22460 0.02111 33 15 H 1S 0.00102 0.00669 -0.00745 -0.01685 0.01196 34 16 H 1S 0.00613 0.00015 -0.00972 -0.01901 0.01493 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59508 0.86255 28 13 H 1S -0.69516 -0.01059 0.85615 29 14 C 1S 0.03013 -0.00971 -0.00744 1.11903 30 1PX 0.22485 -0.01902 -0.01683 -0.01086 1.02280 31 1PY -0.01909 -0.01508 -0.01209 -0.05843 0.00963 32 1PZ 0.19354 -0.01899 0.00262 -0.00610 -0.03904 33 15 H 1S 0.00267 0.07691 -0.02616 0.55449 0.14659 34 16 H 1S -0.01894 -0.02605 0.07692 0.55477 -0.38160 31 32 33 34 31 1PY 1.02285 32 1PZ 0.00793 1.11573 33 15 H 1S -0.39575 -0.69506 0.85614 34 16 H 1S -0.40063 0.59522 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98503 3 1PY 0.00000 0.00000 1.08816 4 1PZ 0.00000 0.00000 0.00000 1.07109 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86536 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85081 7 4 C 1S 0.00000 1.10059 8 1PX 0.00000 0.00000 1.00931 9 1PY 0.00000 0.00000 0.00000 0.99341 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05079 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86248 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00980 14 1PY 0.00000 0.00000 0.00000 0.99275 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05061 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 7 C 1S 1.12397 17 1PX 0.00000 0.98536 18 1PY 0.00000 0.00000 1.08810 19 1PZ 0.00000 0.00000 0.00000 1.07121 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86532 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86251 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02289 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02265 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11570 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11903 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02280 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02285 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98503 3 1PY 1.08816 4 1PZ 1.07109 5 2 H 1S 0.86536 6 3 H 1S 0.85081 7 4 C 1S 1.10059 8 1PX 1.00931 9 1PY 0.99341 10 1PZ 1.05079 11 5 H 1S 0.86248 12 6 C 1S 1.10056 13 1PX 1.00980 14 1PY 0.99275 15 1PZ 1.05061 16 7 C 1S 1.12397 17 1PX 0.98536 18 1PY 1.08810 19 1PZ 1.07121 20 8 H 1S 0.86532 21 9 H 1S 0.85078 22 10 H 1S 0.86251 23 11 C 1S 1.11899 24 1PX 1.02289 25 1PY 1.02265 26 1PZ 1.11570 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11903 30 1PX 1.02280 31 1PY 1.02285 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268249 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865359 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154095 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862484 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153715 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268644 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865322 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850778 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280410 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.268249 2 H 0.134641 3 H 0.149188 4 C -0.154095 5 H 0.137516 6 C -0.153715 7 C -0.268644 8 H 0.134678 9 H 0.149222 10 H 0.137492 11 C -0.280234 12 H 0.137452 13 H 0.143849 14 C -0.280410 15 H 0.143864 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015580 4 C -0.016579 6 C -0.016222 7 C 0.015257 11 C 0.001067 14 C 0.000898 APT charges: 1 1 C -0.268249 2 H 0.134641 3 H 0.149188 4 C -0.154095 5 H 0.137516 6 C -0.153715 7 C -0.268644 8 H 0.134678 9 H 0.149222 10 H 0.137492 11 C -0.280234 12 H 0.137452 13 H 0.143849 14 C -0.280410 15 H 0.143864 16 H 0.137445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015580 4 C -0.016579 6 C -0.016222 7 C 0.015257 11 C 0.001067 14 C 0.000898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0014 Z= 0.1478 Tot= 0.5518 N-N= 1.440469762660D+02 E-N=-2.461440299888D+02 KE=-2.102703538650D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057653 -1.075202 2 O -0.952662 -0.971427 3 O -0.926209 -0.941255 4 O -0.805957 -0.818322 5 O -0.751844 -0.777569 6 O -0.656495 -0.680206 7 O -0.619261 -0.613089 8 O -0.588256 -0.586492 9 O -0.530473 -0.499587 10 O -0.512345 -0.489807 11 O -0.501743 -0.505147 12 O -0.462293 -0.453833 13 O -0.461054 -0.480585 14 O -0.440212 -0.447698 15 O -0.429255 -0.457713 16 O -0.327553 -0.360847 17 O -0.325320 -0.354740 18 V 0.017322 -0.260070 19 V 0.030661 -0.254566 20 V 0.098258 -0.218330 21 V 0.184943 -0.168036 22 V 0.193658 -0.188124 23 V 0.209695 -0.151703 24 V 0.210100 -0.237062 25 V 0.216293 -0.211604 26 V 0.218225 -0.178907 27 V 0.224917 -0.243692 28 V 0.229012 -0.244547 29 V 0.234955 -0.245864 30 V 0.238252 -0.189027 31 V 0.239727 -0.207086 32 V 0.244455 -0.201756 33 V 0.244615 -0.228595 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102703538650D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.483 -0.030 60.148 -7.642 -0.047 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043253 -0.000007938 -0.000011742 2 1 0.000003026 -0.000001466 0.000000051 3 1 -0.000011687 0.000001466 -0.000010226 4 6 -0.000019460 -0.000026951 0.000026694 5 1 -0.000000847 -0.000000745 -0.000000171 6 6 0.000009430 0.000058107 -0.000011878 7 6 -0.000052290 -0.000001513 -0.000007605 8 1 0.000013593 -0.000009597 0.000005774 9 1 0.000001430 0.000000810 0.000003126 10 1 -0.000002753 0.000001458 -0.000002071 11 6 -0.000018189 -0.000015308 -0.000003926 12 1 0.000005276 -0.000001085 -0.000001862 13 1 -0.000001811 -0.000001778 0.000002694 14 6 0.000045885 0.000007360 0.000016275 15 1 -0.000006896 -0.000001460 -0.000007900 16 1 -0.000007960 -0.000001358 0.000002767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058107 RMS 0.000017151 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 0.327784 1.406648 0.509598 2 1 0 0.220524 2.478246 0.402188 3 1 0 0.045509 1.043736 1.493872 4 6 0 1.231380 0.706126 -0.283041 5 1 0 1.818184 1.235309 -1.033096 6 6 0 1.239170 -0.693311 -0.283152 7 6 0 0.343715 -1.403994 0.509354 8 1 0 0.247427 -2.476491 0.401193 9 1 0 0.056472 -1.044387 1.493316 10 1 0 1.831901 -1.215745 -1.033318 11 6 0 -1.470262 0.690979 -0.243146 12 1 0 -2.027458 1.234099 0.510645 13 1 0 -1.335825 1.233987 -1.171477 14 6 0 -1.463475 -0.705384 -0.243411 15 1 0 -1.322838 -1.246969 -1.171549 16 1 0 -2.014232 -1.254462 0.510649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.086360 1.811139 0.000000 4 C 1.391221 2.152157 2.162797 0.000000 5 H 2.151872 2.481421 3.092675 1.089475 0.000000 6 C 2.422582 3.400897 2.756804 1.399458 2.148778 7 C 2.810687 3.885672 2.655105 2.422487 3.393984 8 H 3.885483 4.954810 3.691438 3.400793 4.278074 9 H 2.654974 3.691398 2.088152 2.756836 3.831892 10 H 3.394098 4.278175 3.831858 2.148750 2.451092 11 C 2.076482 2.543529 2.332216 2.701979 3.425521 12 H 2.361555 2.571593 2.302209 3.395397 4.143923 13 H 2.371376 2.539060 3.008050 2.767399 3.157044 14 C 2.869898 3.658982 2.890433 3.042396 3.893478 15 H 3.548591 4.328492 3.771495 3.335874 4.005857 16 H 3.544933 4.351898 3.238978 3.873997 4.823849 6 7 8 9 10 6 C 0.000000 7 C 1.391034 0.000000 8 H 2.152119 1.082230 0.000000 9 H 2.162838 1.086281 1.811110 0.000000 10 H 1.089503 2.151736 2.481503 3.092796 0.000000 11 C 3.042841 2.871529 3.660395 2.890970 3.894130 12 H 3.875033 3.547111 4.353798 3.240355 4.824957 13 H 3.336795 3.550351 4.329853 3.772347 4.006840 14 C 2.702965 2.078617 2.545490 2.332677 3.426941 15 H 2.767612 2.372233 2.539876 3.007497 3.157921 16 H 3.395533 2.362684 2.573021 2.301647 4.144644 11 12 13 14 15 11 C 0.000000 12 H 1.083350 0.000000 13 H 1.083850 1.818761 0.000000 14 C 1.396379 2.155984 2.153778 0.000000 15 H 2.153905 3.079279 2.480991 1.083759 0.000000 16 H 2.156120 2.488596 3.079313 1.083249 1.818755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150336 3.9045710 2.4736971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644124004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.050549 -0.000258 0.008201 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) = 0.111548876790 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.15D-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=1.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.57D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.30D-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 -0.015769107 -0.003762545 -0.003235524 2 1 -0.000250490 -0.000206654 -0.000172366 3 1 0.001135301 0.000432127 0.000466517 4 6 0.002147801 -0.005711736 -0.002586523 5 1 0.000440573 0.000183089 0.000568760 6 6 0.002114515 0.005767251 -0.002621908 7 6 -0.015875672 0.003583375 -0.003216942 8 1 -0.000245681 0.000193542 -0.000168444 9 1 0.001153215 -0.000416672 0.000482255 10 1 0.000440117 -0.000177366 0.000566078 11 6 0.013955682 0.008219020 0.005665817 12 1 -0.000791907 -0.000329470 -0.000485771 13 1 -0.000858027 -0.000327334 -0.000219775 14 6 0.014078500 -0.008079123 0.005668927 15 1 -0.000866877 0.000314843 -0.000231748 16 1 -0.000807943 0.000317653 -0.000479353 ------------------------------------------------------------------- Cartesian Forces: Max 0.015875672 RMS 0.005073659 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 = 0.000020152 at pt 45 Maximum DWI gradient std dev = 0.028235591 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310555 1.402551 0.505795 2 1 0 0.217734 2.476002 0.400045 3 1 0 0.060113 1.048892 1.502373 4 6 0 1.233687 0.699958 -0.285826 5 1 0 1.824561 1.238119 -1.025741 6 6 0 1.241409 -0.687100 -0.285956 7 6 0 0.326379 -1.400068 0.505549 8 1 0 0.244637 -2.474293 0.399088 9 1 0 0.071276 -1.049375 1.501922 10 1 0 1.838271 -1.218471 -1.026002 11 6 0 -1.454898 0.699708 -0.236879 12 1 0 -2.039284 1.230701 0.505244 13 1 0 -1.347234 1.230600 -1.175919 14 6 0 -1.447974 -0.713980 -0.237136 15 1 0 -1.334333 -1.243713 -1.176038 16 1 0 -2.026152 -1.251197 0.505254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082633 0.000000 3 H 1.086722 1.810142 0.000000 4 C 1.404448 2.157988 2.167185 0.000000 5 H 2.159827 2.479337 3.088761 1.089139 0.000000 6 C 2.420743 3.394660 2.758123 1.387079 2.143319 7 C 2.802664 3.879027 2.657435 2.420659 3.398446 8 H 3.878872 4.950368 3.696501 3.394583 4.278820 9 H 2.657342 3.696466 2.098296 2.758153 3.833500 10 H 3.398540 4.278888 3.833466 2.143304 2.456629 11 C 2.040191 2.521624 2.332850 2.689031 3.415705 12 H 2.356114 2.579917 2.331263 3.408785 4.156112 13 H 2.367698 2.546333 3.030989 2.781187 3.175357 14 C 2.850276 3.654663 2.899644 3.031979 3.891282 15 H 3.540753 4.327728 3.791359 3.341416 4.020037 16 H 3.535899 4.351793 3.261466 3.880640 4.834111 6 7 8 9 10 6 C 0.000000 7 C 1.404309 0.000000 8 H 2.157985 1.082578 0.000000 9 H 2.167248 1.086656 1.810163 0.000000 10 H 1.089160 2.159732 2.479443 3.088894 0.000000 11 C 3.032444 2.851878 3.656112 2.900333 3.891926 12 H 3.881610 3.537981 4.353682 3.262909 4.835141 13 H 3.342256 3.542419 4.329080 3.792267 4.020928 14 C 2.689960 2.042211 2.523572 2.333437 3.417049 15 H 2.781458 2.368575 2.547252 3.030672 3.176250 16 H 3.408984 2.357236 2.581418 2.330940 4.156871 11 12 13 14 15 11 C 0.000000 12 H 1.083608 0.000000 13 H 1.084082 1.818032 0.000000 14 C 1.413705 2.163922 2.161678 0.000000 15 H 2.161814 3.073498 2.474346 1.084006 0.000000 16 H 2.164053 2.481933 3.073530 1.083529 1.818079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260598 3.9383427 2.4887486 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2409450094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000204 -0.000001 0.000164 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.107290157385 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=3.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.09D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-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 -0.032873747 -0.008020815 -0.007441955 2 1 -0.000481051 -0.000407705 -0.000358136 3 1 0.002342359 0.000883785 0.001116028 4 6 0.004093118 -0.010429182 -0.005164220 5 1 0.001041819 0.000458447 0.001255871 6 6 0.003971563 0.010483757 -0.005168590 7 6 -0.032964945 0.007688638 -0.007426471 8 1 -0.000492358 0.000405133 -0.000360026 9 1 0.002358502 -0.000858104 0.001120162 10 1 0.001043969 -0.000446356 0.001253280 11 6 0.029418595 0.016409976 0.012096220 12 1 -0.001756657 -0.000656279 -0.000960946 13 1 -0.001758299 -0.000647423 -0.000541090 14 6 0.029587386 -0.016128110 0.012082420 15 1 -0.001767340 0.000628194 -0.000543170 16 1 -0.001762915 0.000636043 -0.000959377 ------------------------------------------------------------------- Cartesian Forces: Max 0.032964945 RMS 0.010514739 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 = 0.000013490 at pt 17 Maximum DWI gradient std dev = 0.010499897 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52257 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293201 1.398370 0.501760 2 1 0 0.214758 2.473655 0.397825 3 1 0 0.074549 1.054292 1.509881 4 6 0 1.235817 0.694615 -0.288552 5 1 0 1.831489 1.241221 -1.017707 6 6 0 1.243477 -0.681729 -0.288682 7 6 0 0.308978 -1.396062 0.501522 8 1 0 0.241589 -2.471962 0.396852 9 1 0 0.085804 -1.054615 1.509464 10 1 0 1.845217 -1.221493 -1.017981 11 6 0 -1.439339 0.708304 -0.230443 12 1 0 -2.050658 1.226757 0.499585 13 1 0 -1.358090 1.226687 -1.179717 14 6 0 -1.432327 -0.722426 -0.230707 15 1 0 -1.345243 -1.239921 -1.179851 16 1 0 -2.037564 -1.247386 0.499608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083140 0.000000 3 H 1.087432 1.808568 0.000000 4 C 1.417177 2.163021 2.170777 0.000000 5 H 2.167903 2.477184 3.083907 1.088701 0.000000 6 C 2.419636 3.389101 2.759528 1.376365 2.138918 7 C 2.794477 3.872253 2.660071 2.419541 3.403139 8 H 3.872098 4.945690 3.701513 3.389023 4.279777 9 H 2.660003 3.701494 2.108937 2.759564 3.834693 10 H 3.403242 4.279839 3.834652 2.138903 2.462753 11 C 2.003499 2.499445 2.332444 2.675823 3.406186 12 H 2.350134 2.587899 2.359438 3.421294 4.168147 13 H 2.362964 2.552924 3.052231 2.793856 3.193723 14 C 2.830501 3.650052 2.908101 3.021646 3.889444 15 H 3.531699 4.325889 3.809709 3.346449 4.034103 16 H 3.525974 4.350800 3.283199 3.886848 4.844066 6 7 8 9 10 6 C 0.000000 7 C 1.417033 0.000000 8 H 2.163024 1.083078 0.000000 9 H 2.170848 1.087354 1.808603 0.000000 10 H 1.088721 2.167808 2.477307 3.084049 0.000000 11 C 3.022100 2.832092 3.651453 2.908818 3.890070 12 H 3.887803 3.528040 4.352639 3.284658 4.845078 13 H 3.347259 3.533340 4.327187 3.810625 4.034963 14 C 2.676742 2.005514 2.501339 2.333080 3.407516 15 H 2.794143 2.363862 2.553812 3.051991 3.194617 16 H 3.421491 2.351248 2.589340 2.359165 4.168901 11 12 13 14 15 11 C 0.000000 12 H 1.084180 0.000000 13 H 1.084640 1.816509 0.000000 14 C 1.430747 2.171399 2.169142 0.000000 15 H 2.169288 3.066368 2.466642 1.084555 0.000000 16 H 2.171536 2.474177 3.066408 1.084091 1.816575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373048 3.9731972 2.5036433 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3273957415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000157 -0.000001 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100367416924 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=3.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.49D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.40D-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=2.64D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.86D-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 -0.046218923 -0.011652462 -0.011364671 2 1 -0.000720455 -0.000573834 -0.000529532 3 1 0.003159432 0.001252985 0.001414913 4 6 0.005045167 -0.012378289 -0.006881799 5 1 0.001584381 0.000723646 0.001899268 6 6 0.004903005 0.012444077 -0.006882700 7 6 -0.046343016 0.011189194 -0.011345457 8 1 -0.000738187 0.000569596 -0.000533779 9 1 0.003179821 -0.001217941 0.001422380 10 1 0.001589516 -0.000705659 0.001896788 11 6 0.041856327 0.022146189 0.017466229 12 1 -0.002365325 -0.000992132 -0.001339127 13 1 -0.002311323 -0.000977744 -0.000663841 14 6 0.042079501 -0.021743545 0.017444776 15 1 -0.002324763 0.000952005 -0.000667588 16 1 -0.002375157 0.000963918 -0.001335859 ------------------------------------------------------------------- Cartesian Forces: Max 0.046343016 RMS 0.014736025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006499170 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78385 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275755 1.393912 0.497274 2 1 0 0.211291 2.471085 0.395334 3 1 0 0.088252 1.059791 1.516127 4 6 0 1.237586 0.690279 -0.291077 5 1 0 1.838864 1.244659 -1.008918 6 6 0 1.245197 -0.677369 -0.291207 7 6 0 0.291483 -1.391778 0.497043 8 1 0 0.238041 -2.469412 0.394341 9 1 0 0.099597 -1.059962 1.515744 10 1 0 1.852619 -1.224848 -1.009202 11 6 0 -1.423425 0.716450 -0.223757 12 1 0 -2.061071 1.222280 0.493850 13 1 0 -1.367982 1.222257 -1.182658 14 6 0 -1.416329 -0.730420 -0.224028 15 1 0 -1.355197 -1.235601 -1.182810 16 1 0 -2.048022 -1.243033 0.493887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083904 0.000000 3 H 1.088511 1.806396 0.000000 4 C 1.428887 2.166959 2.173360 0.000000 5 H 2.175822 2.474882 3.078095 1.088195 0.000000 6 C 2.419035 3.384238 2.760924 1.367669 2.135824 7 C 2.785734 3.865034 2.662710 2.418926 3.407801 8 H 3.864880 4.940570 3.706226 3.384160 4.280899 9 H 2.662670 3.706223 2.119783 2.760971 3.835394 10 H 3.407914 4.280958 3.835342 2.135809 2.469545 11 C 1.966228 2.476755 2.330289 2.661991 3.396765 12 H 2.343122 2.594774 2.385590 3.432240 4.179510 13 H 2.356588 2.558073 3.070905 2.804800 3.211627 14 C 2.810020 3.644502 2.914920 3.011004 3.887579 15 H 3.520941 4.322493 3.825785 3.350631 4.047710 16 H 3.514745 4.348435 3.303277 3.892182 4.853341 6 7 8 9 10 6 C 0.000000 7 C 1.428737 0.000000 8 H 2.166970 1.083836 0.000000 9 H 2.173441 1.088427 1.806449 0.000000 10 H 1.088215 2.175727 2.475023 3.078250 0.000000 11 C 3.011448 2.811598 3.645851 2.915664 3.888190 12 H 3.893120 3.516790 4.350219 3.304751 4.854335 13 H 3.351412 3.522555 4.323732 3.826707 4.048540 14 C 2.662902 1.968237 2.478591 2.330973 3.398085 15 H 2.805107 2.357510 2.558926 3.070744 3.212529 16 H 3.432439 2.344230 2.596150 2.385366 4.180264 11 12 13 14 15 11 C 0.000000 12 H 1.085088 0.000000 13 H 1.085544 1.814126 0.000000 14 C 1.446888 2.178091 2.175834 0.000000 15 H 2.175991 3.057878 2.457890 1.085452 0.000000 16 H 2.178235 2.465348 3.057926 1.084993 1.814214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499748 4.0104739 2.5190029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4350782189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 -0.000001 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) = 0.915913440986E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-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=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.18D-08 Max=9.20D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=8.36D-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 -0.054730168 -0.014509952 -0.014781972 2 1 -0.000990051 -0.000723148 -0.000698088 3 1 0.003488899 0.001476994 0.001363099 4 6 0.004865592 -0.011810228 -0.007526565 5 1 0.001973042 0.000937983 0.002429598 6 6 0.004732818 0.011876343 -0.007526441 7 6 -0.054897440 0.013968703 -0.014762632 8 1 -0.001012169 0.000716895 -0.000703570 9 1 0.003513386 -0.001438758 0.001371797 10 1 0.001980896 -0.000915826 0.002427445 11 6 0.050386778 0.024711132 0.021351860 12 1 -0.002520631 -0.001286040 -0.001561989 13 1 -0.002442726 -0.001266692 -0.000575086 14 6 0.050646477 -0.024232309 0.021330567 15 1 -0.002460593 0.001239450 -0.000579599 16 1 -0.002534110 0.001255454 -0.001558424 ------------------------------------------------------------------- Cartesian Forces: Max 0.054897440 RMS 0.017439373 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 = 0.000018822 at pt 45 Maximum DWI gradient std dev = 0.004529029 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04512 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258271 1.389171 0.492315 2 1 0 0.207191 2.468272 0.392506 3 1 0 0.100912 1.065270 1.520993 4 6 0 1.238962 0.686869 -0.293379 5 1 0 1.846556 1.248398 -0.999385 6 6 0 1.246534 -0.673940 -0.293510 7 6 0 0.273942 -1.387208 0.492089 8 1 0 0.233854 -2.466625 0.391491 9 1 0 0.112350 -1.065303 1.520643 10 1 0 1.860344 -1.228501 -0.999676 11 6 0 -1.407177 0.724069 -0.216824 12 1 0 -2.070208 1.217324 0.488189 13 1 0 -1.376637 1.217356 -1.184649 14 6 0 -1.399999 -0.737887 -0.217101 15 1 0 -1.363922 -1.230798 -1.184817 16 1 0 -2.057211 -1.238190 0.488238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084910 0.000000 3 H 1.089886 1.803661 0.000000 4 C 1.439547 2.169882 2.174923 0.000000 5 H 2.183491 2.472442 3.071337 1.087626 0.000000 6 C 2.418804 3.379993 2.762195 1.360830 2.133933 7 C 2.776422 3.857343 2.665188 2.418681 3.412335 8 H 3.857191 4.934969 3.710489 3.379914 4.282143 9 H 2.665181 3.710504 2.130604 2.762252 3.835521 10 H 3.412459 4.282198 3.835460 2.133920 2.476938 11 C 1.928460 2.453510 2.326104 2.647508 3.387344 12 H 2.334815 2.600109 2.409059 3.441342 4.189854 13 H 2.348329 2.561389 3.086548 2.813740 3.228662 14 C 2.788818 3.637875 2.919774 2.999977 3.885539 15 H 3.508350 4.317344 3.839150 3.353671 4.060538 16 H 3.502071 4.344484 3.321145 3.896349 4.861640 6 7 8 9 10 6 C 0.000000 7 C 1.439393 0.000000 8 H 2.169900 1.084836 0.000000 9 H 2.175014 1.089797 1.803732 0.000000 10 H 1.087645 2.183397 2.472603 3.071501 0.000000 11 C 3.000416 2.790378 3.639171 2.920550 3.886140 12 H 3.897270 3.504089 4.346209 3.322636 4.862616 13 H 3.354424 3.509930 4.318521 3.840080 4.061339 14 C 2.648408 1.930452 2.455280 2.326834 3.388652 15 H 2.814072 2.349271 2.562208 3.086467 3.229578 16 H 3.441547 2.335914 2.601422 2.408889 4.190611 11 12 13 14 15 11 C 0.000000 12 H 1.086257 0.000000 13 H 1.086715 1.810919 0.000000 14 C 1.461973 2.183910 2.181667 0.000000 15 H 2.181831 3.048129 2.448187 1.086617 0.000000 16 H 2.184060 2.455548 3.048186 1.086156 1.811027 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644341 4.0504824 2.5349851 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5677210818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 -0.000001 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) = 0.817128834394E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=2.47D-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=3.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.56D-09 Max=5.90D-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 -0.059415063 -0.016619836 -0.017620649 2 1 -0.001269288 -0.000848634 -0.000860056 3 1 0.003448454 0.001575390 0.001099216 4 6 0.003967670 -0.009996805 -0.007430766 5 1 0.002215875 0.001097177 0.002846187 6 6 0.003857046 0.010055190 -0.007429949 7 6 -0.059628581 0.016043539 -0.017606609 8 1 -0.001294488 0.000840177 -0.000866186 9 1 0.003475534 -0.001538105 0.001108177 10 1 0.002225890 -0.001072492 0.002844539 11 6 0.055701162 0.024978913 0.023970367 12 1 -0.002348374 -0.001513046 -0.001640784 13 1 -0.002266745 -0.001490861 -0.000363265 14 6 0.055983755 -0.024459710 0.023955177 15 1 -0.002287993 0.001465363 -0.000367931 16 1 -0.002364854 0.001483739 -0.001637469 ------------------------------------------------------------------- Cartesian Forces: Max 0.059628581 RMS 0.018979813 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 = 0.000013999 at pt 45 Maximum DWI gradient std dev = 0.003303044 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30639 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240805 1.384174 0.486892 2 1 0 0.202374 2.465223 0.389292 3 1 0 0.112314 1.070639 1.524455 4 6 0 1.239942 0.684248 -0.295459 5 1 0 1.854458 1.252396 -0.989111 6 6 0 1.247486 -0.671304 -0.295589 7 6 0 0.256408 -1.382379 0.486668 8 1 0 0.228948 -2.463608 0.388256 9 1 0 0.123846 -1.070549 1.524136 10 1 0 1.868284 -1.232411 -0.989406 11 6 0 -1.390647 0.731130 -0.209662 12 1 0 -2.077873 1.211964 0.482747 13 1 0 -1.383869 1.212052 -1.185675 14 6 0 -1.383385 -0.744795 -0.209941 15 1 0 -1.371230 -1.225576 -1.185859 16 1 0 -2.064936 -1.232927 0.482807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086125 0.000000 3 H 1.091491 1.800436 0.000000 4 C 1.449222 2.171936 2.175530 0.000000 5 H 2.190851 2.469884 3.063677 1.087003 0.000000 6 C 2.418817 3.376258 2.763248 1.355572 2.133075 7 C 2.766597 3.849213 2.667407 2.418679 3.416684 8 H 3.849065 4.928903 3.714223 3.376178 4.283470 9 H 2.667438 3.714259 2.141219 2.763315 3.835037 10 H 3.416821 4.283522 3.834966 2.133063 2.484846 11 C 1.890315 2.429720 2.319767 2.632406 3.377864 12 H 2.325068 2.603636 2.429413 3.448476 4.198956 13 H 2.338091 2.562640 3.098930 2.820540 3.244538 14 C 2.766963 3.630142 2.922507 2.988532 3.883234 15 H 3.493930 4.310374 3.849585 3.355363 4.072360 16 H 3.487933 4.338865 3.336444 3.899163 4.868780 6 7 8 9 10 6 C 0.000000 7 C 1.449066 0.000000 8 H 2.171963 1.086046 0.000000 9 H 2.175630 1.091398 1.800523 0.000000 10 H 1.087020 2.190760 2.470065 3.063847 0.000000 11 C 2.988972 2.768499 3.631384 2.923319 3.883829 12 H 3.900066 3.489913 4.340528 3.337952 4.869739 13 H 3.356085 3.495470 4.311486 3.850525 4.073133 14 C 2.633291 1.892273 2.431414 2.320536 3.379155 15 H 2.820899 2.339046 2.563422 3.098929 3.245472 16 H 3.448690 2.326152 2.604883 2.429300 4.199717 11 12 13 14 15 11 C 0.000000 12 H 1.087617 0.000000 13 H 1.088087 1.807007 0.000000 14 C 1.475943 2.188843 2.186620 0.000000 15 H 2.186786 3.037300 2.437660 1.087986 0.000000 16 H 2.188994 2.444925 3.037368 1.087513 1.807133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808631 4.0933205 2.5516560 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7270505071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000016 0.000000 0.000178 Rot= 1.000000 -0.000001 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) = 0.712680273699E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-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 -0.061342796 -0.018001983 -0.019827840 2 1 -0.001532384 -0.000941542 -0.001008969 3 1 0.003172697 0.001583838 0.000741939 4 6 0.002751546 -0.007901748 -0.006935632 5 1 0.002343127 0.001205058 0.003166169 6 6 0.002664528 0.007948567 -0.006934108 7 6 -0.061602403 0.017421663 -0.019823848 8 1 -0.001559650 0.000931053 -0.001015417 9 1 0.003200761 -0.001549991 0.000750306 10 1 0.002354645 -0.001179161 0.003165175 11 6 0.058540718 0.023877280 0.025576351 12 1 -0.001985279 -0.001668468 -0.001606071 13 1 -0.001908748 -0.001647677 -0.000106139 14 6 0.058838957 -0.023345080 0.025571737 15 1 -0.001932010 0.001625695 -0.000110379 16 1 -0.002003710 0.001642496 -0.001603274 ------------------------------------------------------------------- Cartesian Forces: Max 0.061602403 RMS 0.019695803 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 = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475212 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56766 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223405 1.378971 0.481031 2 1 0 0.196814 2.461969 0.385661 3 1 0 0.122341 1.075845 1.526570 4 6 0 1.240543 0.682259 -0.297329 5 1 0 1.862497 1.256612 -0.978083 6 6 0 1.248065 -0.669303 -0.297459 7 6 0 0.238928 -1.377338 0.480806 8 1 0 0.223293 -2.460393 0.384603 9 1 0 0.133966 -1.075650 1.526279 10 1 0 1.876364 -1.236539 -0.978380 11 6 0 -1.373893 0.737633 -0.202292 12 1 0 -2.083986 1.206276 0.477649 13 1 0 -1.389593 1.206406 -1.185786 14 6 0 -1.366545 -0.751148 -0.202571 15 1 0 -1.377034 -1.219997 -1.185984 16 1 0 -2.071111 -1.227321 0.477718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087514 0.000000 3 H 1.093276 1.796819 0.000000 4 C 1.458019 2.173296 2.175292 0.000000 5 H 2.197864 2.467222 3.055177 1.086340 0.000000 6 C 2.418967 3.372929 2.764033 1.351583 2.133056 7 C 2.756352 3.840716 2.669330 2.418815 3.420822 8 H 3.840574 4.922433 3.717426 3.372846 4.284860 9 H 2.669402 3.717486 2.151526 2.764109 3.833939 10 H 3.420971 4.284910 3.833861 2.133046 2.493190 11 C 1.851919 2.405440 2.311292 2.616749 3.368295 12 H 2.313847 2.605240 2.446452 3.453647 4.206711 13 H 2.325902 2.561752 3.108033 2.825191 3.259103 14 C 2.744569 3.621357 2.923118 2.976666 3.880623 15 H 3.477783 4.301620 3.857067 3.355592 4.083059 16 H 3.472402 4.331607 3.349015 3.900545 4.874685 6 7 8 9 10 6 C 0.000000 7 C 1.457864 0.000000 8 H 2.173331 1.087432 0.000000 9 H 2.175397 1.093181 1.796918 0.000000 10 H 1.086356 2.197782 2.467424 3.055348 0.000000 11 C 2.977111 2.746073 3.622543 2.923968 3.881215 12 H 3.901429 3.474334 4.333203 3.350540 4.875626 13 H 3.356286 3.479274 4.302666 3.858019 4.083806 14 C 2.617611 1.853824 2.407047 2.312089 3.369560 15 H 2.825577 2.326861 2.562493 3.108107 3.260056 16 H 3.453869 2.314907 2.606420 2.446395 4.207477 11 12 13 14 15 11 C 0.000000 12 H 1.089118 0.000000 13 H 1.089612 1.802553 0.000000 14 C 1.488800 2.192927 2.190722 0.000000 15 H 2.190885 3.025600 2.426435 1.089509 0.000000 16 H 2.193074 2.433631 3.025680 1.089012 1.802693 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992990 4.1389446 2.5690155 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9132361347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 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) = 0.606363118377E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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=2.58D-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=1.59D-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 -0.061205281 -0.018677129 -0.021371541 2 1 -0.001758290 -0.000996586 -0.001140194 3 1 0.002764555 0.001533993 0.000367710 4 6 0.001465597 -0.005994145 -0.006254059 5 1 0.002382082 0.001267059 0.003404538 6 6 0.001398244 0.006028370 -0.006251757 7 6 -0.061508832 0.018115893 -0.021381601 8 1 -0.001786774 0.000984507 -0.001146778 9 1 0.002792133 -0.001504857 0.000374758 10 1 0.002394441 -0.001241000 0.003404294 11 6 0.059394520 0.022002485 0.026335609 12 1 -0.001532755 -0.001756232 -0.001488094 13 1 -0.001464436 -0.001742875 0.000145717 14 6 0.059705076 -0.021479002 0.026344930 15 1 -0.001488324 0.001725049 0.000142372 16 1 -0.001551956 0.001734470 -0.001485903 ------------------------------------------------------------------- Cartesian Forces: Max 0.061508832 RMS 0.019787953 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= -0.0038835368 Current lowest Hessian eigenvalue = 0.0003152987 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001966903 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82894 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206114 1.373617 0.474765 2 1 0 0.190515 2.458557 0.381581 3 1 0 0.130963 1.080880 1.527441 4 6 0 1.240787 0.680756 -0.299009 5 1 0 1.870635 1.261016 -0.966260 6 6 0 1.248292 -0.667792 -0.299138 7 6 0 0.221545 -1.372140 0.474536 8 1 0 0.216896 -2.457023 0.380500 9 1 0 0.142678 -1.080594 1.527171 10 1 0 1.884544 -1.240854 -0.966557 11 6 0 -1.356972 0.743598 -0.194739 12 1 0 -2.088551 1.200326 0.472991 13 1 0 -1.393811 1.200462 -1.185072 14 6 0 -1.349533 -0.756966 -0.195014 15 1 0 -1.381331 -1.214107 -1.185280 16 1 0 -2.075741 -1.221440 0.473066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089046 0.000000 3 H 1.095202 1.792912 0.000000 4 C 1.466060 2.174132 2.174333 0.000000 5 H 2.204510 2.464464 3.045891 1.085649 0.000000 6 C 2.419176 3.369915 2.764537 1.348569 2.133697 7 C 2.745801 3.831950 2.670978 2.419010 3.424748 8 H 3.831816 4.915651 3.720164 3.369829 4.286307 9 H 2.671092 3.720249 2.161506 2.764621 3.832254 10 H 3.424908 4.286357 3.832169 2.133689 2.501908 11 C 1.813394 2.380745 2.300785 2.600610 3.358632 12 H 2.301200 2.604927 2.460158 3.456940 4.213108 13 H 2.311883 2.558768 3.113994 2.827775 3.272331 14 C 2.721769 3.611620 2.921711 2.964392 3.877699 15 H 3.460065 4.291179 3.861716 3.354324 4.092613 16 H 3.455602 4.322807 3.358858 3.900488 4.879357 6 7 8 9 10 6 C 0.000000 7 C 1.465908 0.000000 8 H 2.174174 1.088961 0.000000 9 H 2.174440 1.095107 1.793020 0.000000 10 H 1.085664 2.204439 2.464687 3.046056 0.000000 11 C 2.964847 2.723231 3.612746 2.922602 3.878295 12 H 3.901355 3.457474 4.324332 3.360399 4.880281 13 H 3.354990 3.461496 4.292155 3.862678 4.093334 14 C 2.601440 1.815219 2.382250 2.301598 3.359863 15 H 2.828184 2.312828 2.559461 3.114132 3.273300 16 H 3.457169 2.302223 2.606035 2.460154 4.213876 11 12 13 14 15 11 C 0.000000 12 H 1.090722 0.000000 13 H 1.091256 1.797731 0.000000 14 C 1.500582 2.196217 2.194015 0.000000 15 H 2.194168 3.013222 2.414601 1.091153 0.000000 16 H 2.196353 2.421800 3.013314 1.090617 1.797879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196789 4.1872323 2.5870176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1254582141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 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) = 0.501128015811E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-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=1.05D-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=9.23D-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=2.09D-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 -0.059376752 -0.018659725 -0.022225663 2 1 -0.001931438 -0.001010550 -0.001250706 3 1 0.002296332 0.001450508 0.000022113 4 6 0.000245568 -0.004429076 -0.005498361 5 1 0.002353293 0.001288290 0.003570037 6 6 0.000192186 0.004451268 -0.005495291 7 6 -0.059720223 0.018136056 -0.022252945 8 1 -0.001960387 0.000997489 -0.001257318 9 1 0.002322172 -0.001426515 0.000027296 10 1 0.002365821 -0.001262902 0.003570615 11 6 0.058528831 0.019678930 0.026332636 12 1 -0.001060037 -0.001782986 -0.001312402 13 1 -0.001001471 -0.001784248 0.000362320 14 6 0.058849704 -0.019182555 0.026358184 15 1 -0.001024735 0.001770516 0.000360273 16 1 -0.001078863 0.001765500 -0.001310790 ------------------------------------------------------------------- Cartesian Forces: Max 0.059720223 RMS 0.019353468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660370 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09022 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188968 1.368176 0.468127 2 1 0 0.183489 2.455042 0.377005 3 1 0 0.138213 1.085777 1.527188 4 6 0 1.240696 0.679616 -0.300519 5 1 0 1.878872 1.265591 -0.953558 6 6 0 1.248185 -0.666647 -0.300647 7 6 0 0.204292 -1.366847 0.467886 8 1 0 0.209769 -2.453555 0.375900 9 1 0 0.150015 -1.085414 1.526934 10 1 0 1.892825 -1.245341 -0.953851 11 6 0 -1.339936 0.749044 -0.187024 12 1 0 -2.091633 1.194157 0.468844 13 1 0 -1.396581 1.194235 -1.183636 14 6 0 -1.332401 -0.762271 -0.187288 15 1 0 -1.384180 -1.207923 -1.183849 16 1 0 -2.078886 -1.215327 0.468924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090693 0.000000 3 H 1.097240 1.788815 0.000000 4 C 1.473453 2.174595 2.172774 0.000000 5 H 2.210766 2.461608 3.035840 1.084940 0.000000 6 C 2.419392 3.367155 2.764780 1.346283 2.134854 7 C 2.735066 3.823026 2.672424 2.419212 3.428476 8 H 3.822901 4.908668 3.722560 3.367063 4.287822 9 H 2.672583 3.722673 2.171223 2.764869 3.830015 10 H 3.428647 4.287872 3.829926 2.134848 2.510971 11 C 1.774851 2.355713 2.288413 2.584059 3.348898 12 H 2.287231 2.602777 2.470638 3.458480 4.218203 13 H 2.296202 2.553793 3.117038 2.828420 3.284299 14 C 2.698692 3.601035 2.918461 2.951726 3.874490 15 H 3.440946 4.279155 3.863737 3.351574 4.101075 16 H 3.437682 4.312587 3.366085 3.899035 4.882854 6 7 8 9 10 6 C 0.000000 7 C 1.473308 0.000000 8 H 2.174642 1.090609 0.000000 9 H 2.172878 1.097148 1.788927 0.000000 10 H 1.084953 2.210711 2.461848 3.035994 0.000000 11 C 2.952196 2.700100 3.602098 2.919391 3.875092 12 H 3.899884 3.439479 4.314035 3.367638 4.883761 13 H 3.352214 3.442305 4.280057 3.864706 4.101772 14 C 2.584845 1.776567 2.357099 2.289222 3.350084 15 H 2.828847 2.297113 2.554426 3.117228 3.285280 16 H 3.458713 2.288200 2.603806 2.470680 4.218967 11 12 13 14 15 11 C 0.000000 12 H 1.092400 0.000000 13 H 1.092996 1.792704 0.000000 14 C 1.511334 2.198762 2.196530 0.000000 15 H 2.196665 3.000312 2.402190 1.092896 0.000000 16 H 2.198879 2.409518 3.000415 1.092298 1.792856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418851 4.2380365 2.6055908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3624193370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 0.000182 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) = 0.399562139482E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=9.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.95D-08 Max=9.27D-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 -0.056020701 -0.017948138 -0.022356647 2 1 -0.002040250 -0.000981129 -0.001338399 3 1 0.001818086 0.001351951 -0.000268391 4 6 -0.000834155 -0.003211089 -0.004721657 5 1 0.002271213 0.001272202 0.003665437 6 6 -0.000879309 0.003222738 -0.004717952 7 6 -0.056397478 0.017477824 -0.022403154 8 1 -0.002068932 0.000967779 -0.001344958 9 1 0.001841192 -0.001332966 -0.000265434 10 1 0.002283236 -0.001248175 0.003666874 11 6 0.056049464 0.017062814 0.025592939 12 1 -0.000613597 -0.001755278 -0.001099445 13 1 -0.000566933 -0.001778807 0.000526959 14 6 0.056377733 -0.016609840 0.025635733 15 1 -0.000588536 0.001768527 0.000526416 16 1 -0.000631032 0.001741587 -0.001098323 ------------------------------------------------------------------- Cartesian Forces: Max 0.056397478 RMS 0.018425460 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488803 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35152 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172005 1.362717 0.461136 2 1 0 0.175738 2.451490 0.371848 3 1 0 0.144172 1.090619 1.525935 4 6 0 1.240284 0.678741 -0.301881 5 1 0 1.887258 1.270342 -0.939820 6 6 0 1.247760 -0.665770 -0.302007 7 6 0 0.187206 -1.361526 0.460878 8 1 0 0.201911 -2.450052 0.370720 9 1 0 0.156054 -1.090193 1.525689 10 1 0 1.901256 -1.250004 -0.940107 11 6 0 -1.322832 0.753982 -0.179159 12 1 0 -2.093324 1.187782 0.465263 13 1 0 -1.398001 1.187702 -1.181585 14 6 0 -1.315194 -0.767075 -0.179406 15 1 0 -1.385676 -1.201424 -1.181798 16 1 0 -2.080638 -1.208999 0.465348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092434 0.000000 3 H 1.099367 1.784624 0.000000 4 C 1.480283 2.174812 2.170717 0.000000 5 H 2.216598 2.458635 3.024995 1.084221 0.000000 6 C 2.419586 3.364613 2.764810 1.344531 2.136420 7 C 2.724285 3.814072 2.673801 2.419393 3.432035 8 H 3.813958 4.901612 3.724809 3.364514 4.289433 9 H 2.674004 3.724950 2.180845 2.764904 3.827262 10 H 3.432216 4.289487 3.827168 2.136416 2.520385 11 C 1.736397 2.330419 2.274372 2.567155 3.339149 12 H 2.272077 2.598908 2.478075 3.458406 4.222098 13 H 2.279053 2.546952 3.117432 2.827272 3.295179 14 C 2.675457 3.589696 2.913583 2.938681 3.871046 15 H 3.420588 4.265631 3.863380 3.347378 4.108561 16 H 3.418793 4.301064 3.370885 3.896245 4.885266 6 7 8 9 10 6 C 0.000000 7 C 1.480151 0.000000 8 H 2.174862 1.092352 0.000000 9 H 2.170814 1.099279 1.784733 0.000000 10 H 1.084231 2.216565 2.458892 3.025131 0.000000 11 C 2.939172 2.676796 3.590688 2.914549 3.871659 12 H 3.897075 3.420497 4.302427 3.372443 4.886157 13 H 3.347994 3.421860 4.266453 3.864353 4.109236 14 C 2.567883 1.737970 2.331664 2.275154 3.340274 15 H 2.827709 2.279906 2.547511 3.117657 3.296163 16 H 3.458636 2.272971 2.599845 2.478150 4.222849 11 12 13 14 15 11 C 0.000000 12 H 1.094129 0.000000 13 H 1.094816 1.787619 0.000000 14 C 1.521076 2.200579 2.198266 0.000000 15 H 2.198374 2.986951 2.389158 1.094721 0.000000 16 H 2.200671 2.396815 2.987065 1.094034 1.787769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657746 4.2912172 2.6246469 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6226679423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304184691041E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=2.11D-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=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051166071 -0.016520285 -0.021717360 2 1 -0.002075217 -0.000906095 -0.001401513 3 1 0.001364830 0.001252272 -0.000488691 4 6 -0.001726908 -0.002287205 -0.003943961 5 1 0.002145472 0.001219855 0.003687738 6 6 -0.001768881 0.002290397 -0.003939902 7 6 -0.051565451 0.016117308 -0.021783300 8 1 -0.002102864 0.000893166 -0.001407934 9 1 0.001384478 -0.001237776 -0.000488112 10 1 0.002156282 -0.001197774 0.003690036 11 6 0.051948515 0.014214715 0.024100459 12 1 -0.000225153 -0.001677713 -0.000865014 13 1 -0.000193817 -0.001730813 0.000630553 14 6 0.052278132 -0.013820092 0.024159694 15 1 -0.000212982 0.001723046 0.000631582 16 1 -0.000240365 0.001666994 -0.000864274 ------------------------------------------------------------------- Cartesian Forces: Max 0.052278132 RMS 0.016997415 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 = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431165 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61281 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155269 1.357328 0.453799 2 1 0 0.167224 2.447979 0.365962 3 1 0 0.148957 1.095561 1.523787 4 6 0 1.239557 0.678058 -0.303108 5 1 0 1.895912 1.275293 -0.924777 6 6 0 1.247018 -0.665087 -0.303233 7 6 0 0.170329 -1.356263 0.453515 8 1 0 0.193287 -2.446592 0.364807 9 1 0 0.160911 -1.095083 1.523541 10 1 0 1.909951 -1.254868 -0.925053 11 6 0 -1.305706 0.758398 -0.171148 12 1 0 -2.093727 1.181176 0.462305 13 1 0 -1.398187 1.180789 -1.179018 14 6 0 -1.297955 -0.771365 -0.171373 15 1 0 -1.385934 -1.194540 -1.179224 16 1 0 -2.081098 -1.202436 0.462392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094248 0.000000 3 H 1.101560 1.780429 0.000000 4 C 1.486605 2.174895 2.168239 0.000000 5 H 2.221946 2.455517 3.013241 1.083496 0.000000 6 C 2.419747 3.362285 2.764710 1.343166 2.138330 7 C 2.713632 3.805251 2.675328 2.419543 3.435464 8 H 3.805151 4.894641 3.727204 3.362176 4.291199 9 H 2.675574 3.727375 2.190677 2.764806 3.824026 10 H 3.435652 4.291257 3.823929 2.138328 2.530199 11 C 1.698153 2.304929 2.258878 2.549947 3.329489 12 H 2.255900 2.593448 2.482681 3.456843 4.224935 13 H 2.260638 2.538355 3.115457 2.824473 3.305247 14 C 2.652175 3.577660 2.907324 2.925260 3.867455 15 H 3.399132 4.250629 3.860922 3.341767 4.115256 16 H 3.399087 4.288330 3.373498 3.892171 4.886715 6 7 8 9 10 6 C 0.000000 7 C 1.486489 0.000000 8 H 2.174945 1.094173 0.000000 9 H 2.168324 1.101481 1.780531 0.000000 10 H 1.083504 2.221939 2.455785 3.013351 0.000000 11 C 2.925775 2.653427 3.578574 2.908321 3.868083 12 H 3.892983 3.400680 4.289597 3.375051 4.887587 13 H 3.342359 3.400300 4.251362 3.861891 4.115908 14 C 2.550601 1.699543 2.306009 2.259605 3.330536 15 H 2.824910 2.261404 2.538820 3.115696 3.306222 16 H 3.457062 2.256693 2.594277 2.482773 4.225662 11 12 13 14 15 11 C 0.000000 12 H 1.095893 0.000000 13 H 1.096708 1.782615 0.000000 14 C 1.529782 2.201640 2.199159 0.000000 15 H 2.199231 2.973149 2.375360 1.096623 0.000000 16 H 2.201697 2.383645 2.973273 1.095807 1.782756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911930 4.3466613 2.6440792 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9047556841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217624926279E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.83D-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 -0.044758732 -0.014334451 -0.020246847 2 1 -0.002026755 -0.000782915 -0.001438088 3 1 0.000961687 0.001162208 -0.000629740 4 6 -0.002392144 -0.001590670 -0.003165591 5 1 0.001981432 0.001128849 0.003627299 6 6 -0.002435073 0.001588033 -0.003161633 7 6 -0.045163665 0.014010900 -0.020329656 8 1 -0.002052464 0.000771092 -0.001444222 9 1 0.000977464 -0.001151430 -0.000631469 10 1 0.001990288 -0.001109237 0.003630385 11 6 0.046137271 0.011147818 0.021809955 12 1 0.000082648 -0.001551630 -0.000621178 13 1 0.000093714 -0.001640381 0.000668446 14 6 0.046456590 -0.010825049 0.021882125 15 1 0.000077491 0.001634009 0.000670915 16 1 0.000070248 0.001542855 -0.000620702 ------------------------------------------------------------------- Cartesian Forces: Max 0.046456590 RMS 0.015038325 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 = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509344 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87411 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138829 1.352138 0.446090 2 1 0 0.157848 2.444626 0.359054 3 1 0 0.152713 1.100885 1.520822 4 6 0 1.238501 0.677515 -0.304208 5 1 0 1.905068 1.280494 -0.907951 6 6 0 1.245944 -0.664546 -0.304332 7 6 0 0.153729 -1.351186 0.445769 8 1 0 0.183794 -2.443292 0.357871 9 1 0 0.164733 -1.100362 1.520566 10 1 0 1.919144 -1.259981 -0.908210 11 6 0 -1.288618 0.762228 -0.162983 12 1 0 -2.092941 1.174271 0.460051 13 1 0 -1.397270 1.173348 -1.176024 14 6 0 -1.280742 -0.775082 -0.163177 15 1 0 -1.385086 -1.187129 -1.176216 16 1 0 -2.080363 -1.195571 0.460140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096115 0.000000 3 H 1.103799 1.776337 0.000000 4 C 1.492428 2.174951 2.165390 0.000000 5 H 2.226692 2.452200 3.000324 1.082775 0.000000 6 C 2.419886 3.360206 2.764613 1.342081 2.140556 7 C 2.703365 3.796805 2.677385 2.419674 3.438820 8 H 3.796721 4.887987 3.730229 3.360088 4.293212 9 H 2.677672 3.730429 2.201280 2.764711 3.820332 10 H 3.439014 4.293278 3.820231 2.140557 2.540514 11 C 1.660291 2.279308 2.242169 2.532478 3.320121 12 H 2.238890 2.586514 2.484670 3.453891 4.226912 13 H 2.241164 2.528043 3.111379 2.820141 3.314932 14 C 2.628964 3.564939 2.899983 2.911445 3.863867 15 H 3.376695 4.234070 3.856663 3.334742 4.121437 16 H 3.378732 4.274441 3.374223 3.886841 4.887354 6 7 8 9 10 6 C 0.000000 7 C 1.492334 0.000000 8 H 2.174997 1.096050 0.000000 9 H 2.165457 1.103731 1.776424 0.000000 10 H 1.082779 2.226717 2.452473 3.000398 0.000000 11 C 2.911986 2.630107 3.565760 2.901001 3.864509 12 H 3.887631 3.380186 4.275596 3.375757 4.888205 13 H 3.335308 3.377733 4.234699 3.857617 4.122065 14 C 2.533038 1.661450 2.280193 2.242809 3.321065 15 H 2.820566 2.241808 2.528389 3.111607 3.315882 16 H 3.454087 2.239551 2.587213 2.484757 4.227598 11 12 13 14 15 11 C 0.000000 12 H 1.097673 0.000000 13 H 1.098671 1.777836 0.000000 14 C 1.537331 2.201830 2.199050 0.000000 15 H 2.199078 2.958824 2.360509 1.098599 0.000000 16 H 2.201845 2.369875 2.958957 1.097601 1.777961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179605 4.4042867 2.6637371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2071529108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142720857704E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.17D-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=8.36D-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 -0.036707888 -0.011336762 -0.017875791 2 1 -0.001882474 -0.000608949 -0.001445176 3 1 0.000627640 0.001090543 -0.000685754 4 6 -0.002778066 -0.001058319 -0.002371883 5 1 0.001779765 0.000991557 0.003464681 6 6 -0.002824900 0.001053084 -0.002368690 7 6 -0.037091911 0.011101856 -0.017968738 8 1 -0.001905095 0.000598824 -0.001450780 9 1 0.000639502 -0.001082542 -0.000689418 10 1 0.001785855 -0.000974880 0.003468378 11 6 0.038477597 0.007869245 0.018659529 12 1 0.000292106 -0.001373454 -0.000377492 13 1 0.000275806 -0.001501474 0.000638784 14 6 0.038766545 -0.007629629 0.018737235 15 1 0.000262727 0.001495349 0.000642298 16 1 0.000282790 0.001365550 -0.000377184 ------------------------------------------------------------------- Cartesian Forces: Max 0.038766545 RMS 0.012506324 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 = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001814438 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13539 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122822 1.347393 0.437920 2 1 0 0.147381 2.441641 0.350515 3 1 0 0.155643 1.107163 1.517067 4 6 0 1.237077 0.677074 -0.305164 5 1 0 1.915202 1.286023 -0.888439 6 6 0 1.244495 -0.664107 -0.305286 7 6 0 0.137542 -1.346535 0.437552 8 1 0 0.173205 -2.440359 0.349301 9 1 0 0.167721 -1.106598 1.516788 10 1 0 1.929308 -1.265417 -0.888676 11 6 0 -1.271677 0.765320 -0.154625 12 1 0 -2.091044 1.166929 0.458674 13 1 0 -1.395411 1.165109 -1.172671 14 6 0 -1.263670 -0.778077 -0.154782 15 1 0 -1.383294 -1.178929 -1.172842 16 1 0 -2.078511 -1.188278 0.458766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098008 0.000000 3 H 1.106050 1.772497 0.000000 4 C 1.497686 2.175098 2.162175 0.000000 5 H 2.230610 2.448603 2.985716 1.082074 0.000000 6 C 2.420049 3.358482 2.764772 1.341201 2.143110 7 C 2.693968 3.789188 2.680730 2.419834 3.442193 8 H 3.789123 4.882068 3.734822 3.358352 4.295634 9 H 2.681053 3.735051 2.213793 2.764871 3.816208 10 H 3.442386 4.295711 3.816100 2.143115 2.551479 11 C 1.623128 2.253651 2.224557 2.514815 3.311467 12 H 2.221306 2.578204 2.484224 3.449608 4.228346 13 H 2.220870 2.515917 3.105450 2.814381 3.324991 14 C 2.606008 3.551475 2.891999 2.897207 3.860568 15 H 3.353393 4.215698 3.850994 3.326252 4.127584 16 H 3.357965 4.259416 3.373499 3.880238 4.887420 6 7 8 9 10 6 C 0.000000 7 C 1.497619 0.000000 8 H 2.175136 1.097958 0.000000 9 H 2.162220 1.105998 1.772562 0.000000 10 H 1.082075 2.230669 2.448871 2.985744 0.000000 11 C 2.897772 2.607011 3.552183 2.893021 3.861221 12 H 3.880998 3.359247 4.260436 3.374989 4.888240 13 H 3.326784 3.354269 4.216202 3.851912 4.128179 14 C 2.515259 1.624006 2.254305 2.225073 3.312281 15 H 2.814777 2.221352 2.516112 3.105639 3.325893 16 H 3.449768 2.221798 2.578743 2.484279 4.228967 11 12 13 14 15 11 C 0.000000 12 H 1.099449 0.000000 13 H 1.100708 1.773470 0.000000 14 C 1.543418 2.200892 2.197596 0.000000 15 H 2.197573 2.943774 2.344069 1.100654 0.000000 16 H 2.200858 2.355240 2.943917 1.099396 1.773573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457851 4.4640019 2.6833313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5274967033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000002 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) = 0.825140576185E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=8.73D-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=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026962672 -0.007486397 -0.014546270 2 1 -0.001622991 -0.000383039 -0.001417315 3 1 0.000378092 0.001045157 -0.000653358 4 6 -0.002797708 -0.000634885 -0.001530278 5 1 0.001533253 0.000791166 0.003162842 6 6 -0.002849682 0.000631159 -0.001528806 7 6 -0.027286551 0.007344151 -0.014636686 8 1 -0.001640960 0.000375058 -0.001421965 9 1 0.000386485 -0.001038878 -0.000658176 10 1 0.001535682 -0.000777826 0.003166770 11 6 0.028838273 0.004442431 0.014594312 12 1 0.000387605 -0.001132100 -0.000142982 13 1 0.000332091 -0.001298141 0.000542995 14 6 0.029065842 -0.004293322 0.014664918 15 1 0.000322024 0.001291276 0.000546802 16 1 0.000381216 0.001124187 -0.000142802 ------------------------------------------------------------------- Cartesian Forces: Max 0.029065842 RMS 0.009373559 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 = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002628169 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39662 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107602 1.343700 0.429035 2 1 0 0.135360 2.439526 0.338805 3 1 0 0.158099 1.115844 1.512432 4 6 0 1.235213 0.676713 -0.305867 5 1 0 1.927432 1.291930 -0.864336 6 6 0 1.242593 -0.663747 -0.305990 7 6 0 0.122127 -1.342911 0.428609 8 1 0 0.161060 -2.438298 0.337558 9 1 0 0.170236 -1.115229 1.512116 10 1 0 1.941545 -1.271221 -0.864543 11 6 0 -1.255215 0.767304 -0.145987 12 1 0 -2.088087 1.158932 0.458631 13 1 0 -1.392949 1.155565 -1.168985 14 6 0 -1.247077 -0.779989 -0.146100 15 1 0 -1.380903 -1.169448 -1.169127 16 1 0 -2.075596 -1.180352 0.458725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099885 0.000000 3 H 1.108249 1.769195 0.000000 4 C 1.502152 2.175497 2.158523 0.000000 5 H 2.233220 2.444596 2.968261 1.081456 0.000000 6 C 2.420394 3.357384 2.765814 1.340481 2.146026 7 C 2.686650 3.783526 2.687274 2.420186 3.445754 8 H 3.783482 4.877892 3.743296 3.357246 4.298747 9 H 2.687623 3.743549 2.231106 2.765917 3.811781 10 H 3.445940 4.298836 3.811662 2.146036 2.563190 11 C 1.587499 2.228238 2.206646 2.497198 3.304618 12 H 2.203648 2.568657 2.481472 3.444026 4.229932 13 H 2.200163 2.501543 3.097955 2.807402 3.337115 14 C 2.583794 3.537166 2.884342 2.882581 3.858266 15 H 3.329518 4.194951 3.844717 3.316263 4.134775 16 H 3.337376 4.243374 3.372271 3.872306 4.887423 6 7 8 9 10 6 C 0.000000 7 C 1.502113 0.000000 8 H 2.175523 1.099854 0.000000 9 H 2.158540 1.108216 1.769232 0.000000 10 H 1.081453 2.233307 2.444839 2.968227 0.000000 11 C 2.883149 2.584616 3.537731 2.885333 3.858909 12 H 3.873013 3.338437 4.244218 3.373672 4.888186 13 H 3.316736 3.330186 4.195291 3.845563 4.135314 14 C 2.497505 1.588046 2.228624 2.206998 3.305265 15 H 2.807752 2.200443 2.501547 3.098071 3.337932 16 H 3.444132 2.203932 2.568996 2.481459 4.230450 11 12 13 14 15 11 C 0.000000 12 H 1.101186 0.000000 13 H 1.102834 1.769849 0.000000 14 C 1.547315 2.198275 2.194070 0.000000 15 H 2.193997 2.927637 2.325044 1.102803 0.000000 16 H 2.198196 2.339317 2.927790 1.101157 1.769921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738104 4.5253722 2.7020122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8585002131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000334 -0.000001 0.000501 Rot= 1.000000 -0.000002 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) = 0.399802985015E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=8.46D-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=2.99D-05 Max=2.88D-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=8.90D-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 -0.015744134 -0.002854855 -0.010288975 2 1 -0.001214835 -0.000113259 -0.001342276 3 1 0.000224690 0.001032529 -0.000535522 4 6 -0.002277323 -0.000272496 -0.000576511 5 1 0.001214326 0.000492311 0.002647834 6 6 -0.002332403 0.000275802 -0.000578095 7 6 -0.015955264 0.002799274 -0.010356872 8 1 -0.001225957 0.000107716 -0.001345215 9 1 0.000230807 -0.001026919 -0.000540179 10 1 0.001212175 -0.000482654 0.002651184 11 6 0.017286759 0.001149925 0.009647184 12 1 0.000354753 -0.000804817 0.000069869 13 1 0.000235397 -0.000996425 0.000391191 14 6 0.017412622 -0.001091247 0.009692488 15 1 0.000227859 0.000988383 0.000394061 16 1 0.000350529 0.000796730 0.000069834 ------------------------------------------------------------------- Cartesian Forces: Max 0.017412622 RMS 0.005710672 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005022309 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65757 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094622 1.343267 0.418643 2 1 0 0.121240 2.440049 0.318817 3 1 0 0.161008 1.132020 1.506483 4 6 0 1.233005 0.676449 -0.305679 5 1 0 1.944831 1.297584 -0.831441 6 6 0 1.240313 -0.663469 -0.305807 7 6 0 0.108967 -1.342505 0.418153 8 1 0 0.146841 -2.438876 0.317548 9 1 0 0.173235 -1.131315 1.506117 10 1 0 1.958889 -1.276735 -0.831616 11 6 0 -1.240901 0.767298 -0.136949 12 1 0 -2.084190 1.150300 0.461569 13 1 0 -1.391535 1.144022 -1.164771 14 6 0 -1.232676 -0.779962 -0.137028 15 1 0 -1.379586 -1.158035 -1.164886 16 1 0 -2.071752 -1.171839 0.461656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101637 0.000000 3 H 1.110149 1.767222 0.000000 4 C 1.505060 2.176305 2.154218 0.000000 5 H 2.233399 2.440042 2.945391 1.081171 0.000000 6 C 2.421658 3.357723 2.770032 1.339938 2.149039 7 C 2.685811 3.783878 2.703783 2.421481 3.449921 8 H 3.783855 4.878993 3.763651 3.357591 4.302800 9 H 2.704133 3.763911 2.263367 2.770149 3.808186 10 H 3.450080 4.302898 3.808042 2.149056 2.574358 11 C 1.556934 2.204823 2.190717 2.481317 3.303394 12 H 2.187762 2.558858 2.476509 3.437585 4.233979 13 H 2.180725 2.483789 3.089682 2.800870 3.356491 14 C 2.564877 3.522691 2.880826 2.868651 3.859399 15 H 3.307168 4.171337 3.841092 3.305933 4.146444 16 H 3.319757 4.227925 3.374114 3.863469 4.889079 6 7 8 9 10 6 C 0.000000 7 C 1.505042 0.000000 8 H 2.176310 1.101629 0.000000 9 H 2.154206 1.110135 1.767233 0.000000 10 H 1.081166 2.233485 2.440219 2.945285 0.000000 11 C 2.869152 2.565453 3.523060 2.881697 3.859959 12 H 3.864059 3.320527 4.228526 3.375325 4.889715 13 H 3.306277 3.307563 4.171455 3.841785 4.146854 14 C 2.481478 1.557140 2.204927 2.190881 3.303834 15 H 2.801157 2.180786 2.483575 3.089697 3.357167 16 H 3.437618 2.187820 2.558966 2.476391 4.234338 11 12 13 14 15 11 C 0.000000 12 H 1.102747 0.000000 13 H 1.105002 1.767708 0.000000 14 C 1.547282 2.193013 2.187055 0.000000 15 H 2.186960 2.910366 2.302088 1.104995 0.000000 16 H 2.192919 2.322172 2.910528 1.102742 1.767746 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973505 4.5842633 2.7156356 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1568759162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000474 -0.000001 0.000619 Rot= 1.000000 -0.000002 0.000449 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) = 0.165401861864E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.90D-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=9.32D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004731482 0.001792876 -0.005678275 2 1 -0.000621468 0.000131098 -0.001187234 3 1 0.000155136 0.001039262 -0.000373304 4 6 -0.000875442 0.000055215 0.000591033 5 1 0.000734195 0.000039628 0.001783610 6 6 -0.000923405 -0.000037977 0.000584872 7 6 -0.004787185 -0.001789226 -0.005702003 8 1 -0.000623509 -0.000134020 -0.001187233 9 1 0.000161266 -0.001033735 -0.000375971 10 1 0.000727221 -0.000034111 0.001784632 11 6 0.005243087 -0.000932491 0.004413791 12 1 0.000195510 -0.000370921 0.000235714 13 1 -0.000043222 -0.000543724 0.000228183 14 6 0.005246017 0.000917976 0.004418439 15 1 -0.000048790 0.000535600 0.000228641 16 1 0.000192072 0.000364549 0.000235103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702003 RMS 0.002185227 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 = 0.000006299 at pt 33 Maximum DWI gradient std dev = 0.014509047 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91548 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089125 1.351373 0.406287 2 1 0 0.110157 2.447050 0.281976 3 1 0 0.165058 1.165818 1.498894 4 6 0 1.232823 0.676351 -0.301904 5 1 0 1.967722 1.297961 -0.794874 6 6 0 1.240022 -0.663311 -0.302055 7 6 0 0.103438 -1.350584 0.405773 8 1 0 0.135813 -2.445907 0.280760 9 1 0 0.177516 -1.164943 1.498486 10 1 0 1.981585 -1.276901 -0.795080 11 6 0 -1.236123 0.765512 -0.128982 12 1 0 -2.080699 1.144649 0.471627 13 1 0 -1.398970 1.134394 -1.159265 14 6 0 -1.227944 -0.778263 -0.129074 15 1 0 -1.387156 -1.148645 -1.159388 16 1 0 -2.068359 -1.166323 0.471678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102907 0.000000 3 H 1.110850 1.767897 0.000000 4 C 1.505069 2.176389 2.150017 0.000000 5 H 2.230418 2.435274 2.920348 1.081432 0.000000 6 C 2.425956 3.360362 2.782926 1.339681 2.149187 7 C 2.701995 3.799657 2.744265 2.425858 3.454258 8 H 3.799641 4.893024 3.811727 3.360272 4.304582 9 H 2.744550 3.811945 2.330794 2.783063 3.811854 10 H 3.454347 4.304661 3.811688 2.149200 2.574899 11 C 1.544678 2.192927 2.184842 2.476599 3.315348 12 H 2.180629 2.555791 2.469646 3.434688 4.244673 13 H 2.170820 2.465300 3.084312 2.805567 3.390303 14 C 2.560592 3.515981 2.893127 2.863764 3.868627 15 H 3.298611 4.153131 3.851308 3.306082 4.168208 16 H 3.316295 4.223551 3.388541 3.858974 4.895590 6 7 8 9 10 6 C 0.000000 7 C 1.505054 0.000000 8 H 2.176373 1.102909 0.000000 9 H 2.150000 1.110843 1.767898 0.000000 10 H 1.081427 2.230452 2.435341 2.920214 0.000000 11 C 2.864050 2.560908 3.516149 2.893731 3.868951 12 H 3.859338 3.316773 4.223914 3.389423 4.895979 13 H 3.306181 3.298741 4.153045 3.851739 4.168349 14 C 2.476689 1.544730 2.192905 2.184900 3.315612 15 H 2.805821 2.170801 2.465025 3.084275 3.390809 16 H 3.434686 2.180596 2.555809 2.469472 4.244874 11 12 13 14 15 11 C 0.000000 12 H 1.103533 0.000000 13 H 1.106379 1.767673 0.000000 14 C 1.543796 2.187607 2.179174 0.000000 15 H 2.179115 2.898346 2.283070 1.106380 0.000000 16 H 2.187555 2.311005 2.898509 1.103536 1.767689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963131 4.6135171 2.7083690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165609926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.587427788389E-03 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.91D-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=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445885 0.003142409 -0.003416300 2 1 -0.000155323 0.000054175 -0.000941317 3 1 0.000064853 0.000934741 -0.000337101 4 6 0.000635350 0.000159047 0.001536709 5 1 0.000263020 -0.000238949 0.000836094 6 6 0.000609110 -0.000134631 0.001528171 7 6 -0.000431195 -0.003132326 -0.003416269 8 1 -0.000153876 -0.000055590 -0.000939158 9 1 0.000072324 -0.000930466 -0.000337094 10 1 0.000256772 0.000240700 0.000833819 11 6 -0.000119568 -0.000320898 0.001848050 12 1 0.000077288 -0.000071271 0.000305117 13 1 -0.000300751 -0.000152410 0.000178470 14 6 -0.000143033 0.000289814 0.001839055 15 1 -0.000303749 0.000146481 0.000177747 16 1 0.000074665 0.000069172 0.000304007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416300 RMS 0.001135482 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 = 0.000000303 at pt 82 Maximum DWI gradient std dev = 0.029651383 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 = 0.25039 NET REACTION COORDINATE UP TO THIS POINT = 4.16587 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087874 1.362186 0.393843 2 1 0 0.105725 2.455022 0.241248 3 1 0 0.167041 1.204268 1.490540 4 6 0 1.235676 0.676272 -0.295278 5 1 0 1.985379 1.294107 -0.770739 6 6 0 1.242797 -0.663156 -0.295462 7 6 0 0.102250 -1.361372 0.393332 8 1 0 0.131501 -2.453879 0.240128 9 1 0 0.179825 -1.203243 1.490108 10 1 0 1.999049 -1.272863 -0.771037 11 6 0 -1.237905 0.764959 -0.122832 12 1 0 -2.077634 1.142472 0.486241 13 1 0 -1.414698 1.130335 -1.152513 14 6 0 -1.229785 -0.777814 -0.122949 15 1 0 -1.402971 -1.144834 -1.152658 16 1 0 -2.065383 -1.164199 0.486247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103583 0.000000 3 H 1.110833 1.768863 0.000000 4 C 1.504265 2.174535 2.147070 0.000000 5 H 2.227422 2.430009 2.903069 1.081590 0.000000 6 C 2.431255 3.362147 2.798987 1.339448 2.146671 7 C 2.723596 3.819425 2.791159 2.431221 3.457283 8 H 3.819408 4.908969 3.866112 3.362099 4.301874 9 H 2.791358 3.866271 2.407545 2.799108 3.822070 10 H 3.457314 4.301922 3.821932 2.146675 2.567007 11 C 1.543154 2.189568 2.183995 2.481170 3.330066 12 H 2.178587 2.559271 2.459879 3.436007 4.255711 13 H 2.168570 2.451337 3.081087 2.822324 3.425361 14 C 2.565716 3.516739 2.912579 2.867501 3.879403 15 H 3.301429 4.144648 3.869071 3.318733 4.192280 16 H 3.320794 4.227587 3.406164 3.859418 4.902240 6 7 8 9 10 6 C 0.000000 7 C 1.504257 0.000000 8 H 2.174516 1.103584 0.000000 9 H 2.147060 1.110828 1.768862 0.000000 10 H 1.081588 2.227429 2.430018 2.902964 0.000000 11 C 2.867612 2.565877 3.516807 2.912963 3.879531 12 H 3.859613 3.321108 4.227835 3.406794 4.902442 13 H 3.318649 3.301420 4.144487 3.869307 4.192202 14 C 2.481243 1.543179 2.189548 2.184020 3.330235 15 H 2.822567 2.168563 2.451134 3.081050 3.425751 16 H 3.436010 2.178564 2.559325 2.459719 4.255840 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106797 1.767809 0.000000 14 C 1.542794 2.185739 2.176058 0.000000 15 H 2.176028 2.893601 2.275199 1.106797 0.000000 16 H 2.185714 2.306703 2.893753 1.103918 1.767816 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809460 4.6164959 2.6887043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094271028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000104 0.000001 -0.000152 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) = -0.138405330631E-03 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=9.01D-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=5.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.88D-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=9.43D-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 -0.000201043 0.002409973 -0.002750130 2 1 -0.000065612 -0.000062543 -0.000737538 3 1 0.000010215 0.000742918 -0.000327146 4 6 0.000777742 0.000071511 0.001581525 5 1 0.000218882 -0.000128578 0.000457993 6 6 0.000764918 -0.000055484 0.001574335 7 6 -0.000183919 -0.002404784 -0.002749636 8 1 -0.000065660 0.000061190 -0.000735868 9 1 0.000017240 -0.000740292 -0.000326409 10 1 0.000215957 0.000130210 0.000455795 11 6 -0.000511428 -0.000007591 0.001324479 12 1 0.000088071 -0.000042788 0.000276089 13 1 -0.000315015 -0.000066948 0.000180922 14 6 -0.000520611 -0.000011792 0.001319695 15 1 -0.000316270 0.000062561 0.000180502 16 1 0.000086533 0.000042437 0.000275390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750130 RMS 0.000917431 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 = 0.025172983 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 = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42650 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086847 1.372461 0.380796 2 1 0 0.102417 2.461525 0.199608 3 1 0 0.167887 1.242859 1.481086 4 6 0 1.239521 0.676151 -0.287818 5 1 0 2.001685 1.290303 -0.749162 6 6 0 1.246594 -0.662974 -0.288033 7 6 0 0.101304 -1.371631 0.380289 8 1 0 0.128285 -2.460386 0.198570 9 1 0 0.181042 -1.241725 1.480636 10 1 0 2.015216 -1.268892 -0.749546 11 6 0 -1.240645 0.764726 -0.116793 12 1 0 -2.073915 1.140421 0.502875 13 1 0 -1.433327 1.127642 -1.144730 14 6 0 -1.232555 -0.777657 -0.116926 15 1 0 -1.421642 -1.142380 -1.144891 16 1 0 -2.061722 -1.162162 0.502845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104144 0.000000 3 H 1.110856 1.769638 0.000000 4 C 1.503512 2.172130 2.144429 0.000000 5 H 2.224895 2.424695 2.887745 1.082087 0.000000 6 C 2.436255 3.362950 2.815242 1.339144 2.144316 7 C 2.744130 3.837413 2.837560 2.436251 3.460202 8 H 3.837399 4.921979 3.919239 3.362928 4.298312 9 H 2.837690 3.919346 2.484619 2.815324 3.833784 10 H 3.460205 4.298337 3.833698 2.144315 2.559230 11 C 1.542456 2.187019 2.183068 2.487633 3.344969 12 H 2.176612 2.563925 2.448074 3.437965 4.266213 13 H 2.167509 2.438237 3.077673 2.842932 3.461537 14 C 2.571295 3.517762 2.932126 2.872964 3.890564 15 H 3.305704 4.137459 3.887380 3.335179 4.218259 16 H 3.324989 4.231614 3.422314 3.860408 4.908500 6 7 8 9 10 6 C 0.000000 7 C 1.503509 0.000000 8 H 2.172115 1.104145 0.000000 9 H 2.144421 1.110854 1.769636 0.000000 10 H 1.082087 2.224892 2.424684 2.887671 0.000000 11 C 2.872978 2.571369 3.517778 2.932373 3.890579 12 H 3.860511 3.325208 4.231795 3.422786 4.908598 13 H 3.334998 3.305623 4.137273 3.887497 4.218056 14 C 2.487691 1.542468 2.187006 2.183075 3.345076 15 H 2.843153 2.167509 2.438094 3.077638 3.461835 16 H 3.437968 2.176597 2.564000 2.447937 4.266298 11 12 13 14 15 11 C 0.000000 12 H 1.104298 0.000000 13 H 1.107019 1.767801 0.000000 14 C 1.542404 2.184276 2.174134 0.000000 15 H 2.174120 2.889943 2.270052 1.107018 0.000000 16 H 2.184265 2.302615 2.890084 1.104299 1.767803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664618 4.6144410 2.6679394 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857116314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = -0.715835648833E-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=8.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.46D-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 -0.000143707 0.001727171 -0.002148308 2 1 -0.000044644 -0.000124778 -0.000555714 3 1 -0.000002998 0.000567099 -0.000315309 4 6 0.000647550 0.000064776 0.001282262 5 1 0.000156938 -0.000087722 0.000345340 6 6 0.000642523 -0.000055430 0.001277649 7 6 -0.000128468 -0.001724843 -0.002148115 8 1 -0.000045742 0.000123557 -0.000554790 9 1 0.000002835 -0.000565671 -0.000314591 10 1 0.000155492 0.000088846 0.000344006 11 6 -0.000453695 0.000022219 0.001009806 12 1 0.000091557 -0.000038009 0.000213958 13 1 -0.000255610 -0.000047898 0.000171468 14 6 -0.000456543 -0.000032454 0.001007527 15 1 -0.000256166 0.000044803 0.000171197 16 1 0.000090678 0.000038333 0.000213614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148308 RMS 0.000705485 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 = 0.033017619 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68779 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085819 1.382061 0.367489 2 1 0 0.099280 2.466587 0.157944 3 1 0 0.168463 1.280970 1.470713 4 6 0 1.243604 0.676014 -0.280179 5 1 0 2.017634 1.286828 -0.727233 6 6 0 1.250651 -0.662789 -0.280417 7 6 0 0.100366 -1.381226 0.366986 8 1 0 0.125210 -2.465459 0.156962 9 1 0 0.182009 -1.279761 1.470249 10 1 0 2.031076 -1.265259 -0.727677 11 6 0 -1.243584 0.764500 -0.110728 12 1 0 -2.069747 1.138381 0.520111 13 1 0 -1.452719 1.125300 -1.136376 14 6 0 -1.235507 -0.777487 -0.110871 15 1 0 -1.441054 -1.140259 -1.136547 16 1 0 -2.057590 -1.160112 0.520055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104667 0.000000 3 H 1.110924 1.770264 0.000000 4 C 1.502811 2.169696 2.141851 0.000000 5 H 2.222475 2.419804 2.872358 1.082624 0.000000 6 C 2.440906 3.363154 2.831217 1.338821 2.142175 7 C 2.763324 3.853487 2.882731 2.440912 3.462910 8 H 3.853476 4.932114 3.970333 3.363146 4.294500 9 H 2.882816 3.970405 2.560767 2.831261 3.845235 10 H 3.462905 4.294512 3.845195 2.142173 2.552123 11 C 1.541878 2.184621 2.182103 2.494524 3.359829 12 H 2.174658 2.569042 2.435890 3.439846 4.276048 13 H 2.166711 2.425493 3.073984 2.864453 3.498120 14 C 2.576505 3.518229 2.951234 2.878771 3.901823 15 H 3.309919 4.130094 3.905214 3.352552 4.245093 16 H 3.328682 4.235110 3.437724 3.861297 4.914336 6 7 8 9 10 6 C 0.000000 7 C 1.502810 0.000000 8 H 2.169686 1.104667 0.000000 9 H 2.141841 1.110923 1.770262 0.000000 10 H 1.082624 2.222470 2.419791 2.872305 0.000000 11 C 2.878743 2.576539 3.518223 2.951409 3.901788 12 H 3.861360 3.328852 4.235254 3.438107 4.914387 13 H 3.352333 3.309810 4.129907 3.905272 4.244836 14 C 2.494570 1.541883 2.184613 2.182103 3.359900 15 H 2.864649 2.166715 2.425387 3.073952 3.498355 16 H 3.439847 2.174649 2.569122 2.435773 4.276106 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.107188 1.767722 0.000000 14 C 1.542009 2.182807 2.172427 0.000000 15 H 2.172419 2.886515 2.265589 1.107187 0.000000 16 H 2.182802 2.298525 2.886648 1.104668 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537076 4.6108816 2.6477677 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651301929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = -0.115138355514E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=8.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.38D-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=1.63D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097295 0.001209291 -0.001582109 2 1 -0.000030614 -0.000161202 -0.000395170 3 1 -0.000007655 0.000418320 -0.000294133 4 6 0.000468996 0.000070946 0.000959598 5 1 0.000091142 -0.000069594 0.000268803 6 6 0.000467880 -0.000065480 0.000957492 7 6 -0.000085437 -0.001208449 -0.001582157 8 1 -0.000032267 0.000160331 -0.000394752 9 1 -0.000003235 -0.000417673 -0.000293634 10 1 0.000090370 0.000070182 0.000268176 11 6 -0.000330323 0.000036413 0.000744441 12 1 0.000084995 -0.000030805 0.000149662 13 1 -0.000185069 -0.000037430 0.000150547 14 6 -0.000330591 -0.000041598 0.000743379 15 1 -0.000185369 0.000035352 0.000150359 16 1 0.000084473 0.000031395 0.000149499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582157 RMS 0.000516312 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 = 0.045037838 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94911 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084796 1.391235 0.354043 2 1 0 0.096252 2.470449 0.116190 3 1 0 0.168939 1.319032 1.459519 4 6 0 1.247645 0.675870 -0.272454 5 1 0 2.033115 1.283565 -0.704835 6 6 0 1.254680 -0.662603 -0.272703 7 6 0 0.099435 -1.390400 0.353541 8 1 0 0.122224 -2.469335 0.115238 9 1 0 0.182883 -1.317779 1.459043 10 1 0 2.046499 -1.261844 -0.705308 11 6 0 -1.246487 0.764282 -0.104626 12 1 0 -2.065197 1.136400 0.537484 13 1 0 -1.472201 1.123084 -1.127626 14 6 0 -1.238412 -0.777309 -0.104775 15 1 0 -1.460547 -1.138253 -1.127805 16 1 0 -2.053066 -1.158104 0.537409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105174 0.000000 3 H 1.111023 1.770757 0.000000 4 C 1.502152 2.167317 2.139391 0.000000 5 H 2.220082 2.415412 2.856718 1.083149 0.000000 6 C 2.445340 3.362917 2.847157 1.338491 2.140157 7 C 2.781673 3.868139 2.927292 2.445347 3.465453 8 H 3.868130 4.939853 4.020075 3.362914 4.290488 9 H 2.927354 4.020128 2.636848 2.847180 3.856516 10 H 3.465447 4.290493 3.856504 2.140155 2.545444 11 C 1.541350 2.182364 2.181222 2.501334 3.374270 12 H 2.172800 2.574691 2.423813 3.441367 4.284995 13 H 2.165984 2.412989 3.070026 2.885980 3.534367 14 C 2.581468 3.518251 2.970236 2.884497 3.912821 15 H 3.313950 4.122363 3.922718 3.370010 4.271976 16 H 3.332147 4.238324 3.453085 3.861868 4.919532 6 7 8 9 10 6 C 0.000000 7 C 1.502152 0.000000 8 H 2.167311 1.105174 0.000000 9 H 2.139380 1.111023 1.770755 0.000000 10 H 1.083149 2.220077 2.415401 2.856677 0.000000 11 C 2.884456 2.581487 3.518237 2.970376 3.912769 12 H 3.861917 3.332295 4.238447 3.453423 4.919568 13 H 3.369786 3.313834 4.122182 3.922750 4.271708 14 C 2.501373 1.541353 2.182359 2.181219 3.374323 15 H 2.886157 2.165989 2.412903 3.069995 3.534565 16 H 3.441364 2.172793 2.574770 2.423710 4.285036 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107346 1.767601 0.000000 14 C 1.541612 2.181365 2.170801 0.000000 15 H 2.170796 2.883199 2.261367 1.107345 0.000000 16 H 2.181363 2.294537 2.883325 1.105018 1.767600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416770 4.6071110 2.6283873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490323649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146060284914E-02 A.U. after 10 cycles NFock= 9 Conv=0.73D-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=1.97D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.59D-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=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053995 0.000808067 -0.001061855 2 1 -0.000018783 -0.000187182 -0.000253136 3 1 -0.000011017 0.000290503 -0.000272820 4 6 0.000290056 0.000078850 0.000666354 5 1 0.000031929 -0.000056871 0.000197082 6 6 0.000290498 -0.000075820 0.000665756 7 6 -0.000045705 -0.000807798 -0.001062003 8 1 -0.000020752 0.000186681 -0.000252972 9 1 -0.000007952 -0.000290295 -0.000272556 10 1 0.000031413 0.000056998 0.000196899 11 6 -0.000200064 0.000049236 0.000507636 12 1 0.000075113 -0.000024023 0.000090690 13 1 -0.000117883 -0.000029385 0.000126659 14 6 -0.000199513 -0.000051731 0.000507121 15 1 -0.000118105 0.000028099 0.000126524 16 1 0.000074762 0.000024671 0.000090623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062003 RMS 0.000351374 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 = 0.066039987 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21044 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083792 1.400159 0.340521 2 1 0 0.093342 2.473242 0.074241 3 1 0 0.169336 1.357383 1.447530 4 6 0 1.251493 0.675724 -0.264644 5 1 0 2.047928 1.280428 -0.682195 6 6 0 1.258525 -0.662420 -0.264896 7 6 0 0.098523 -1.399327 0.340018 8 1 0 0.119343 -2.472143 0.073303 9 1 0 0.183680 -1.356106 1.447041 10 1 0 2.061273 -1.258561 -0.682673 11 6 0 -1.249219 0.764080 -0.098495 12 1 0 -2.060269 1.134469 0.554805 13 1 0 -1.491471 1.120924 -1.118565 14 6 0 -1.241144 -0.777140 -0.098650 15 1 0 -1.479826 -1.136295 -1.118750 16 1 0 -2.048158 -1.156136 0.554715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105669 0.000000 3 H 1.111134 1.771113 0.000000 4 C 1.501518 2.165001 2.137116 0.000000 5 H 2.217682 2.411516 2.840908 1.083663 0.000000 6 C 2.449645 3.362298 2.863275 1.338162 2.138213 7 C 2.799525 3.881682 2.971708 2.449651 3.467879 8 H 3.881674 4.945453 4.068939 3.362296 4.286258 9 H 2.971761 4.068986 2.713527 2.863289 3.867865 10 H 3.467874 4.286260 3.867862 2.138212 2.539024 11 C 1.540859 2.180262 2.180482 2.507782 3.387993 12 H 2.171060 2.580948 2.412009 3.442341 4.292873 13 H 2.165261 2.400663 3.065785 2.907101 3.569763 14 C 2.586302 3.517915 2.989367 2.889915 3.923278 15 H 3.317825 4.114224 3.940045 3.387183 4.298392 16 H 3.335525 4.241374 3.468742 3.861962 4.923892 6 7 8 9 10 6 C 0.000000 7 C 1.501518 0.000000 8 H 2.164996 1.105669 0.000000 9 H 2.137106 1.111135 1.771111 0.000000 10 H 1.083663 2.217679 2.411508 2.840872 0.000000 11 C 2.889874 2.586316 3.517899 2.989493 3.923225 12 H 3.862009 3.335662 4.241486 3.469057 4.923926 13 H 3.386967 3.317712 4.114049 3.940069 4.298132 14 C 2.507817 1.540862 2.180258 2.180479 3.388039 15 H 2.907264 2.165266 2.400587 3.065755 3.569942 16 H 3.442335 2.171054 2.581025 2.411916 4.292906 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767451 0.000000 14 C 1.541241 2.179958 2.169225 0.000000 15 H 2.169221 2.879942 2.257248 1.107504 0.000000 16 H 2.179957 2.290637 2.880063 1.105348 1.767450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296523 4.6038755 2.6098569 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375870380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165862678190E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=8.44D-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=9.46D-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 -0.000016249 0.000482475 -0.000596952 2 1 -0.000008835 -0.000206537 -0.000126889 3 1 -0.000013887 0.000177178 -0.000253005 4 6 0.000134525 0.000086303 0.000405687 5 1 -0.000016556 -0.000046035 0.000130951 6 6 0.000135428 -0.000084995 0.000405641 7 6 -0.000011202 -0.000482310 -0.000597094 8 1 -0.000011007 0.000206323 -0.000126799 9 1 -0.000012033 -0.000177168 -0.000252921 10 1 -0.000016998 0.000045773 0.000130940 11 6 -0.000086964 0.000060104 0.000298401 12 1 0.000063824 -0.000018140 0.000039104 13 1 -0.000058593 -0.000022620 0.000102878 14 6 -0.000086235 -0.000061071 0.000298178 15 1 -0.000058786 0.000021970 0.000102786 16 1 0.000063568 0.000018748 0.000039094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597094 RMS 0.000211535 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 = 0.109211891 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47178 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082811 1.408887 0.326945 2 1 0 0.090559 2.474986 0.032087 3 1 0 0.169645 1.396098 1.434719 4 6 0 1.255103 0.675578 -0.256748 5 1 0 2.062020 1.277386 -0.659407 6 6 0 1.262134 -0.662241 -0.256998 7 6 0 0.097634 -1.408060 0.326441 8 1 0 0.116578 -2.473900 0.031151 9 1 0 0.184394 -1.394810 1.434216 10 1 0 2.075332 -1.255381 -0.659882 11 6 0 -1.251737 0.763898 -0.092342 12 1 0 -2.054963 1.132578 0.572021 13 1 0 -1.510433 1.118798 -1.109223 14 6 0 -1.243663 -0.776987 -0.092499 15 1 0 -1.498801 -1.134368 -1.109408 16 1 0 -2.042869 -1.154198 0.571923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111246 1.771336 0.000000 4 C 1.500903 2.162743 2.135048 0.000000 5 H 2.215277 2.408125 2.824985 1.084168 0.000000 6 C 2.453847 3.361302 2.879618 1.337838 2.136329 7 C 2.816986 3.894193 3.016085 2.453853 3.470206 8 H 3.894184 4.948954 4.117002 3.361300 4.281794 9 H 3.016138 4.117049 2.790947 2.879633 3.879351 10 H 3.470201 4.281797 3.879348 2.136328 2.532802 11 C 1.540400 2.178318 2.179891 2.513778 3.400915 12 H 2.169443 2.587828 2.400536 3.442709 4.299643 13 H 2.164522 2.388516 3.061241 2.927686 3.604151 14 C 2.591044 3.517243 3.008677 2.894953 3.933112 15 H 3.321559 4.105669 3.957216 3.403958 4.324177 16 H 3.338853 4.244281 3.484774 3.861529 4.927362 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.162738 1.106151 0.000000 9 H 2.135038 1.111247 1.771335 0.000000 10 H 1.084169 2.215273 2.408119 2.824949 0.000000 11 C 2.894915 2.591058 3.517225 3.008799 3.933063 12 H 3.861577 3.338985 4.244386 3.485081 4.927400 13 H 3.403750 3.321448 4.105496 3.957240 4.323927 14 C 2.513811 1.540402 2.178315 2.179887 3.400958 15 H 2.927844 2.164526 2.388445 3.061209 3.604324 16 H 3.442700 2.169438 2.587906 2.400447 4.299671 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178585 2.167694 0.000000 15 H 2.167690 2.876728 2.253196 1.107665 0.000000 16 H 2.178584 2.286808 2.876848 1.105656 1.767280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174244 4.6014112 2.5921831 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308602509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175966383213E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.63D-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=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.59D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015350 0.000211464 -0.000190036 2 1 -0.000000645 -0.000219766 -0.000015111 3 1 -0.000016266 0.000075189 -0.000233871 4 6 0.000010652 0.000093038 0.000175574 5 1 -0.000054951 -0.000036737 0.000072205 6 6 0.000011637 -0.000092989 0.000175537 7 6 0.000017596 -0.000211228 -0.000190125 8 1 -0.000002950 0.000219729 -0.000015028 9 1 -0.000015488 -0.000075260 -0.000233880 10 1 -0.000055337 0.000036137 0.000072225 11 6 0.000001136 0.000068622 0.000115720 12 1 0.000052123 -0.000013148 -0.000005045 13 1 -0.000008259 -0.000016790 0.000080590 14 6 0.000001877 -0.000068615 0.000115712 15 1 -0.000008429 0.000016669 0.000080561 16 1 0.000051955 0.000013684 -0.000005029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233880 RMS 0.000105522 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 = 0.228133050 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73314 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362304 1.416557 0.518683 2 1 0 0.230785 2.484654 0.409072 3 1 0 0.018872 1.035776 1.475924 4 6 0 1.228018 0.717798 -0.278526 5 1 0 1.807680 1.229945 -1.046471 6 6 0 1.235939 -0.705020 -0.278645 7 6 0 0.378261 -1.413530 0.518401 8 1 0 0.257851 -2.482817 0.408124 9 1 0 0.029764 -1.036739 1.475328 10 1 0 1.821361 -1.210503 -1.046667 11 6 0 -1.502602 0.676201 -0.256141 12 1 0 -2.007016 1.239559 0.519392 13 1 0 -1.315815 1.239420 -1.162968 14 6 0 -1.495897 -0.690951 -0.256366 15 1 0 -1.302778 -1.252185 -1.163016 16 1 0 -1.993772 -1.259686 0.519360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.085932 1.811719 0.000000 4 C 1.368673 2.142205 2.154352 0.000000 5 H 2.138608 2.485859 3.098388 1.089974 0.000000 6 C 2.429004 3.414279 2.755019 1.422840 2.158827 7 C 2.830133 3.902504 2.654262 2.428938 3.388219 8 H 3.902340 4.967545 3.684807 3.414184 4.278133 9 H 2.654132 3.684769 2.072544 2.755034 3.828617 10 H 3.388306 4.278234 3.828602 2.158806 2.440487 11 C 2.150896 2.591841 2.333287 2.731028 3.448075 12 H 2.375922 2.563237 2.249601 3.372588 4.123582 13 H 2.382311 2.532565 2.964221 2.743248 3.125681 14 C 2.914653 3.675419 2.876967 3.066721 3.902272 15 H 3.566903 4.334425 3.734371 3.326873 3.981143 16 H 3.565582 4.356707 3.199202 3.863547 4.806363 6 7 8 9 10 6 C 0.000000 7 C 1.368533 0.000000 8 H 2.142165 1.081681 0.000000 9 H 2.154372 1.085877 1.811653 0.000000 10 H 1.089995 2.138504 2.485913 3.098463 0.000000 11 C 3.067228 2.916254 3.676933 2.877550 3.902988 12 H 3.864584 3.567693 4.358680 3.200597 4.807475 13 H 3.327810 3.568619 4.335874 3.735249 3.982151 14 C 2.731963 2.152871 2.593832 2.333661 3.449451 15 H 2.743462 2.383084 2.533476 2.963603 3.126582 16 H 3.372759 2.377016 2.564806 2.249061 4.124330 11 12 13 14 15 11 C 0.000000 12 H 1.083170 0.000000 13 H 1.083716 1.818817 0.000000 14 C 1.367168 2.142408 2.140254 0.000000 15 H 2.140333 3.087918 2.491639 1.083649 0.000000 16 H 2.142500 2.499280 3.087942 1.083092 1.818768 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834454 3.8274589 2.4374403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257984009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000876 0.000005 -0.002917 Rot= 0.999999 -0.000009 0.001452 0.000002 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) = 0.111879803367 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=2.92D-03 Max=3.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.25D-04 Max=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.40D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.85D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.90D-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 0.010124632 0.003854068 0.003818872 2 1 0.000422665 0.000212371 0.000279674 3 1 -0.000508879 -0.000065640 -0.000630120 4 6 -0.000180518 0.002538500 0.000650987 5 1 -0.000234407 -0.000165511 -0.000293872 6 6 -0.000122092 -0.002508509 0.000609714 7 6 0.010042178 -0.003754137 0.003809937 8 1 0.000437907 -0.000219960 0.000286579 9 1 -0.000495800 0.000061879 -0.000617175 10 1 -0.000237265 0.000163495 -0.000295024 11 6 -0.010467618 -0.002482276 -0.004173732 12 1 0.000460782 0.000022446 0.000057253 13 1 0.000360760 0.000021966 0.000293153 14 6 -0.010404136 0.002362352 -0.004140486 15 1 0.000355470 -0.000021292 0.000282804 16 1 0.000446321 -0.000019753 0.000061436 ------------------------------------------------------------------- Cartesian Forces: Max 0.010467618 RMS 0.003360927 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 = 0.000024704 at pt 18 Maximum DWI gradient std dev = 0.034535311 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379511 1.422742 0.524427 2 1 0 0.240224 2.489471 0.414772 3 1 0 0.008490 1.033734 1.467587 4 6 0 1.227423 0.722423 -0.277124 5 1 0 1.803901 1.227323 -1.052481 6 6 0 1.235387 -0.709632 -0.277273 7 6 0 0.395374 -1.419507 0.524099 8 1 0 0.267459 -2.487578 0.413916 9 1 0 0.019540 -1.034818 1.467080 10 1 0 1.817518 -1.207911 -1.052704 11 6 0 -1.519953 0.671053 -0.263042 12 1 0 -2.000410 1.241674 0.522015 13 1 0 -1.309167 1.241508 -1.159792 14 6 0 -1.513166 -0.686026 -0.263211 15 1 0 -1.296165 -1.254216 -1.159871 16 1 0 -1.987243 -1.261725 0.521956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081359 0.000000 3 H 1.085603 1.811433 0.000000 4 C 1.360840 2.139099 2.150983 0.000000 5 H 2.133944 2.488159 3.100277 1.090152 0.000000 6 C 2.433570 3.421043 2.754838 1.432076 2.162395 7 C 2.842294 3.913584 2.656735 2.433542 3.387517 8 H 3.913486 4.977124 3.684688 3.420989 4.279190 9 H 2.656648 3.684653 2.068582 2.754836 3.827456 10 H 3.387557 4.279250 3.827456 2.162389 2.435273 11 C 2.189317 2.619981 2.337253 2.747892 3.461308 12 H 2.386800 2.566893 2.230028 3.365583 4.117283 13 H 2.391877 2.537179 2.946610 2.735478 3.114949 14 C 2.941004 3.690233 2.875530 3.081355 3.909832 15 H 3.579226 4.342256 3.720266 3.324882 3.972402 16 H 3.578812 4.364009 3.185326 3.861275 4.800728 6 7 8 9 10 6 C 0.000000 7 C 1.360788 0.000000 8 H 2.139093 1.081331 0.000000 9 H 2.150999 1.085564 1.811389 0.000000 10 H 1.090162 2.133911 2.488212 3.100322 0.000000 11 C 3.081946 2.942535 3.691891 2.876344 3.910599 12 H 3.862232 3.580736 4.366032 3.186810 4.801747 13 H 3.325739 3.580775 4.343776 3.721233 3.973321 14 C 2.748690 2.190976 2.621968 2.337680 3.462530 15 H 2.735746 2.392568 2.538289 2.946199 3.115871 16 H 3.365845 2.387836 2.568670 2.229780 4.118088 11 12 13 14 15 11 C 0.000000 12 H 1.082941 0.000000 13 H 1.083518 1.818321 0.000000 14 C 1.357096 2.137759 2.135617 0.000000 15 H 2.135660 3.090981 2.495757 1.083480 0.000000 16 H 2.137806 2.503434 3.090993 1.082897 1.818293 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607397 3.7813221 2.4150621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7318032159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000350 0.000001 -0.000119 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109546636245 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.67D-04 Max=4.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.39D-05 Max=6.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.60D-08 Max=9.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 0.015321872 0.005978644 0.005807019 2 1 0.000833077 0.000407808 0.000505517 3 1 -0.000634418 -0.000053142 -0.000724768 4 6 -0.000050330 0.003471569 0.000858866 5 1 -0.000275137 -0.000220778 -0.000430169 6 6 -0.000029211 -0.003471312 0.000852921 7 6 0.015314904 -0.005795823 0.005768317 8 1 0.000838620 -0.000399306 0.000507008 9 1 -0.000633830 0.000047090 -0.000721480 10 1 -0.000278955 0.000217573 -0.000430296 11 6 -0.016031737 -0.003474906 -0.006376470 12 1 0.000435240 0.000089758 0.000079834 13 1 0.000377317 0.000086069 0.000284920 14 6 -0.016001024 0.003287441 -0.006346341 15 1 0.000378870 -0.000083997 0.000284577 16 1 0.000434742 -0.000086687 0.000080545 ------------------------------------------------------------------- Cartesian Forces: Max 0.016031737 RMS 0.005110557 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 = 0.000017212 at pt 45 Maximum DWI gradient std dev = 0.020826859 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52233 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396474 1.429329 0.530678 2 1 0 0.252494 2.495170 0.421853 3 1 0 0.000629 1.033057 1.460314 4 6 0 1.227388 0.726205 -0.276152 5 1 0 1.800908 1.224728 -1.058077 6 6 0 1.235379 -0.713414 -0.276308 7 6 0 0.412336 -1.425895 0.530315 8 1 0 0.279800 -2.493148 0.421010 9 1 0 0.011685 -1.034226 1.459812 10 1 0 1.814481 -1.205354 -1.058298 11 6 0 -1.537684 0.667120 -0.270076 12 1 0 -1.996578 1.243498 0.523377 13 1 0 -1.305180 1.243306 -1.157543 14 6 0 -1.530874 -0.682298 -0.270216 15 1 0 -1.292151 -1.255989 -1.157615 16 1 0 -1.983398 -1.263518 0.523319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.085333 1.810970 0.000000 4 C 1.354909 2.137023 2.148118 0.000000 5 H 2.130361 2.490341 3.101618 1.090346 0.000000 6 C 2.438510 3.427608 2.755108 1.439641 2.165036 7 C 2.855267 3.925819 2.660985 2.438490 3.387761 8 H 3.925744 4.988392 3.686761 3.427564 4.280662 9 H 2.660913 3.686731 2.067313 2.755110 3.826743 10 H 3.387793 4.280715 3.826741 2.165029 2.430120 11 C 2.227810 2.650522 2.344049 2.765710 3.475351 12 H 2.400267 2.575910 2.216071 3.361666 4.113666 13 H 2.404230 2.547155 2.933005 2.730961 3.107736 14 C 2.969018 3.708862 2.877964 3.097084 3.918959 15 H 3.593427 4.353370 3.710062 3.324778 3.966217 16 H 3.593781 4.374613 3.176252 3.860997 4.797202 6 7 8 9 10 6 C 0.000000 7 C 1.354869 0.000000 8 H 2.137016 1.080992 0.000000 9 H 2.148130 1.085306 1.810925 0.000000 10 H 1.090355 2.130338 2.490384 3.101651 0.000000 11 C 3.097707 2.970507 3.710544 2.878826 3.919753 12 H 3.861935 3.595632 4.376630 3.177744 4.798201 13 H 3.325623 3.594907 4.354892 3.711043 3.967124 14 C 2.766434 2.229315 2.652453 2.344427 3.476501 15 H 2.731208 2.404839 2.548264 2.932591 3.108631 16 H 3.361925 2.401240 2.577697 2.215841 4.114459 11 12 13 14 15 11 C 0.000000 12 H 1.082757 0.000000 13 H 1.083349 1.817559 0.000000 14 C 1.349435 2.134329 2.132191 0.000000 15 H 2.132219 3.093442 2.499329 1.083322 0.000000 16 H 2.134361 2.507050 3.093451 1.082724 1.817530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353679 3.7316978 2.3908765 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4982340356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000377 0.000001 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106583532446 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.18D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.32D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.25D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.28D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.66D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.80D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.32D-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 0.017283411 0.007105925 0.006943658 2 1 0.001224527 0.000545947 0.000697588 3 1 -0.000506269 0.000053954 -0.000664769 4 6 0.000407689 0.003234924 0.000649699 5 1 -0.000227904 -0.000236093 -0.000448136 6 6 0.000427847 -0.003228921 0.000642325 7 6 0.017287411 -0.006903776 0.006907860 8 1 0.001230797 -0.000532962 0.000698350 9 1 -0.000505073 -0.000059284 -0.000664291 10 1 -0.000231617 0.000233085 -0.000447981 11 6 -0.018595137 -0.002952541 -0.007369257 12 1 0.000204913 0.000099727 -0.000002143 13 1 0.000177109 0.000094611 0.000199233 14 6 -0.018562510 0.002738069 -0.007340227 15 1 0.000179118 -0.000094207 0.000199874 16 1 0.000205689 -0.000098458 -0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.018595137 RMS 0.005836904 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 = 0.000010757 at pt 45 Maximum DWI gradient std dev = 0.011165417 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78351 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413169 1.436171 0.537293 2 1 0 0.267974 2.501708 0.430339 3 1 0 -0.004522 1.033915 1.454392 4 6 0 1.227843 0.729204 -0.275532 5 1 0 1.798821 1.222223 -1.063084 6 6 0 1.235852 -0.716406 -0.275694 7 6 0 0.429038 -1.432542 0.536897 8 1 0 0.295350 -2.499522 0.429502 9 1 0 0.006547 -1.035140 1.453889 10 1 0 1.812354 -1.202877 -1.063302 11 6 0 -1.555691 0.664280 -0.277194 12 1 0 -1.995918 1.245027 0.523342 13 1 0 -1.304238 1.244802 -1.156399 14 6 0 -1.548853 -0.679665 -0.277307 15 1 0 -1.291180 -1.257490 -1.156462 16 1 0 -1.982720 -1.265049 0.523287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080689 0.000000 3 H 1.085056 1.810346 0.000000 4 C 1.350623 2.135738 2.145742 0.000000 5 H 2.127678 2.492166 3.102450 1.090561 0.000000 6 C 2.443633 3.433879 2.755966 1.445631 2.166840 7 C 2.868757 3.938987 2.667055 2.443619 3.388809 8 H 3.938931 5.001305 3.691274 3.433844 4.282478 9 H 2.666997 3.691245 2.069085 2.755970 3.826629 10 H 3.388835 4.282526 3.826626 2.166835 2.425138 11 C 2.266189 2.683747 2.353964 2.784292 3.490225 12 H 2.416698 2.590965 2.208411 3.361087 4.113066 13 H 2.419649 2.563084 2.924033 2.730056 3.104544 14 C 2.998310 3.731321 2.884458 3.113672 3.929573 15 H 3.609629 4.368120 3.704401 3.326931 3.963055 16 H 3.610689 4.388932 3.172611 3.863014 4.796160 6 7 8 9 10 6 C 0.000000 7 C 1.350595 0.000000 8 H 2.135731 1.080672 0.000000 9 H 2.145750 1.085035 1.810301 0.000000 10 H 1.090567 2.127663 2.492198 3.102472 0.000000 11 C 3.114323 2.999759 3.733017 2.885353 3.930391 12 H 3.863937 3.612474 4.390941 3.174106 4.797146 13 H 3.327767 3.611048 4.369637 3.705388 3.963956 14 C 2.784948 2.267555 2.685618 2.354288 3.491311 15 H 2.730278 2.420177 2.564177 2.923606 3.105413 16 H 3.361337 2.417605 2.592745 2.208181 4.113845 11 12 13 14 15 11 C 0.000000 12 H 1.082555 0.000000 13 H 1.083161 1.816577 0.000000 14 C 1.343962 2.131982 2.129839 0.000000 15 H 2.129855 3.095318 2.502327 1.083140 0.000000 16 H 2.132003 2.510111 3.095325 1.082528 1.816547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080083 3.6791973 2.3652200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2279597094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103400999881 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=2.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.25D-06 Max=9.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.44D-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 0.017511168 0.007391022 0.007313390 2 1 0.001536145 0.000624299 0.000828156 3 1 -0.000295220 0.000179902 -0.000528844 4 6 0.000798859 0.002659594 0.000426839 5 1 -0.000153346 -0.000228944 -0.000407907 6 6 0.000812819 -0.002650156 0.000420292 7 6 0.017524398 -0.007188059 0.007279328 8 1 0.001542456 -0.000607774 0.000828267 9 1 -0.000293703 -0.000182822 -0.000528889 10 1 -0.000156818 0.000226663 -0.000407647 11 6 -0.019274475 -0.002199170 -0.007607275 12 1 -0.000078083 0.000092640 -0.000105585 13 1 -0.000079320 0.000086152 0.000087674 14 6 -0.019241136 0.001979435 -0.007581390 15 1 -0.000076974 -0.000088465 0.000088465 16 1 -0.000076770 -0.000094316 -0.000104872 ------------------------------------------------------------------- Cartesian Forces: Max 0.019274475 RMS 0.005979734 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 = 0.000006171 at pt 34 Maximum DWI gradient std dev = 0.007660777 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04472 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429584 1.443047 0.544071 2 1 0 0.286450 2.508858 0.439985 3 1 0 -0.007157 1.036222 1.449875 4 6 0 1.228653 0.731569 -0.275131 5 1 0 1.797561 1.219819 -1.067463 6 6 0 1.236673 -0.718761 -0.275300 7 6 0 0.445468 -1.439229 0.543644 8 1 0 0.313897 -2.506475 0.439146 9 1 0 0.003930 -1.037473 1.449366 10 1 0 1.811057 -1.200494 -1.067678 11 6 0 -1.573814 0.662230 -0.284325 12 1 0 -1.998255 1.246306 0.522017 13 1 0 -1.306167 1.246034 -1.156317 14 6 0 -1.566948 -0.677821 -0.284415 15 1 0 -1.293080 -1.258758 -1.156370 16 1 0 -1.985039 -1.266361 0.521970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080405 0.000000 3 H 1.084772 1.809625 0.000000 4 C 1.347518 2.134923 2.143755 0.000000 5 H 2.125614 2.493487 3.102854 1.090796 0.000000 6 C 2.448710 3.439780 2.757409 1.450352 2.167997 7 C 2.882320 3.952648 2.674692 2.448701 3.390333 8 H 3.952609 5.015409 3.698019 3.439753 4.284437 9 H 2.674645 3.697991 2.073725 2.757417 3.827128 10 H 3.390356 4.284480 3.827123 2.167992 2.420350 11 C 2.304240 2.719420 2.366798 2.803339 3.505764 12 H 2.435898 2.611637 2.206701 3.363530 4.115261 13 H 2.437820 2.584441 2.919535 2.732485 3.105111 14 C 3.028302 3.756962 2.894590 3.130790 3.941335 15 H 3.627509 4.386137 3.703112 3.331234 3.962740 16 H 3.629296 4.406661 3.174100 3.867157 4.797442 6 7 8 9 10 6 C 0.000000 7 C 1.347497 0.000000 8 H 2.134917 1.080391 0.000000 9 H 2.143760 1.084756 1.809583 0.000000 10 H 1.090801 2.125603 2.493511 3.102869 0.000000 11 C 3.131462 3.029713 3.758664 2.895506 3.942174 12 H 3.868070 3.631026 4.408660 3.175590 4.798419 13 H 3.332064 3.628874 4.387645 3.704098 3.963640 14 C 2.803935 2.305481 2.721230 2.367067 3.506795 15 H 2.732679 2.438272 2.585507 2.919086 3.105951 16 H 3.363768 2.436743 2.613398 2.206456 4.116025 11 12 13 14 15 11 C 0.000000 12 H 1.082351 0.000000 13 H 1.082973 1.815431 0.000000 14 C 1.340068 2.130405 2.128247 0.000000 15 H 2.128255 3.096708 2.504826 1.082957 0.000000 16 H 2.130418 2.512702 3.096714 1.082329 1.815404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798492 3.6249090 2.3386874 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9310069207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000422 0.000002 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100220677451 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.88D-06 Max=8.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.74D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 0.016857490 0.007142225 0.007182480 2 1 0.001748280 0.000648782 0.000895971 3 1 -0.000089301 0.000289150 -0.000378017 4 6 0.001058280 0.002064132 0.000279756 5 1 -0.000080835 -0.000212310 -0.000345688 6 6 0.001066542 -0.002052359 0.000273806 7 6 0.016875777 -0.006948476 0.007151793 8 1 0.001754261 -0.000629811 0.000895644 9 1 -0.000087211 -0.000289772 -0.000378445 10 1 -0.000084004 0.000210828 -0.000345431 11 6 -0.018884890 -0.001554867 -0.007415797 12 1 -0.000331641 0.000079752 -0.000197049 13 1 -0.000310893 0.000072002 -0.000015012 14 6 -0.018853280 0.001341358 -0.007393713 15 1 -0.000308489 -0.000076653 -0.000014135 16 1 -0.000330083 -0.000083982 -0.000196164 ------------------------------------------------------------------- Cartesian Forces: Max 0.018884890 RMS 0.005805391 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= -0.0001517500 Current lowest Hessian eigenvalue = 0.0000210597 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003509 at pt 34 Maximum DWI gradient std dev = 0.005493905 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30596 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445735 1.449805 0.550874 2 1 0 0.307565 2.516387 0.450502 3 1 0 -0.007604 1.039807 1.446688 4 6 0 1.229722 0.733434 -0.274850 5 1 0 1.797016 1.217511 -1.071237 6 6 0 1.237750 -0.720616 -0.275024 7 6 0 0.461638 -1.445801 0.550420 8 1 0 0.335078 -2.513776 0.449658 9 1 0 0.003509 -1.041060 1.446172 10 1 0 1.810477 -1.198199 -1.071449 11 6 0 -1.591960 0.660730 -0.291424 12 1 0 -2.003267 1.247377 0.519578 13 1 0 -1.310628 1.247042 -1.157184 14 6 0 -1.585067 -0.676525 -0.291495 15 1 0 -1.297511 -1.259828 -1.157227 16 1 0 -1.990030 -1.267492 0.519542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080168 0.000000 3 H 1.084480 1.808869 0.000000 4 C 1.345230 2.134346 2.142087 0.000000 5 H 2.123951 2.494240 3.102931 1.091047 0.000000 6 C 2.453593 3.445261 2.759400 1.454072 2.168656 7 C 2.895650 3.966442 2.683604 2.453588 3.392085 8 H 3.966417 5.030239 3.706677 3.445240 4.286361 9 H 2.683567 3.706648 2.080897 2.759411 3.828206 10 H 3.392105 4.286401 3.828198 2.168652 2.415748 11 C 2.341860 2.757193 2.382208 2.822667 3.521828 12 H 2.457553 2.637253 2.210269 3.368602 4.119920 13 H 2.458330 2.610448 2.919069 2.737825 3.108972 14 C 3.058598 3.785142 2.907828 3.148222 3.953967 15 H 3.646729 4.406911 3.705746 3.337453 3.964934 16 H 3.649334 4.427353 3.180132 3.873187 4.800785 6 7 8 9 10 6 C 0.000000 7 C 1.345215 0.000000 8 H 2.134340 1.080158 0.000000 9 H 2.142091 1.084467 1.808831 0.000000 10 H 1.091052 2.123943 2.494256 3.102941 0.000000 11 C 3.148911 3.059973 3.786841 2.908754 3.954824 12 H 3.874091 3.651016 4.429337 3.181615 4.801756 13 H 3.338280 3.648046 4.408406 3.706727 3.965835 14 C 2.823209 2.342991 2.758941 2.382424 3.522810 15 H 2.737989 2.458709 2.611477 2.918595 3.109783 16 H 3.368824 2.458338 2.638984 2.210003 4.120669 11 12 13 14 15 11 C 0.000000 12 H 1.082153 0.000000 13 H 1.082797 1.814189 0.000000 14 C 1.337272 2.129350 2.127168 0.000000 15 H 2.127171 3.097717 2.506905 1.082785 0.000000 16 H 2.129358 2.514904 3.097721 1.082136 1.814165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517580 3.5696583 2.3117167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6159509540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000435 0.000002 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971601345431E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.92D-06 Max=6.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.46D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.66D-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=4.18D-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 0.015780060 0.006597885 0.006764401 2 1 0.001861520 0.000631478 0.000909819 3 1 0.000076157 0.000367869 -0.000242483 4 6 0.001206798 0.001557099 0.000208778 5 1 -0.000021765 -0.000192626 -0.000281355 6 6 0.001210714 -0.001543997 0.000203294 7 6 0.015800704 -0.006418022 0.006737768 8 1 0.001866889 -0.000611165 0.000909207 9 1 0.000078754 -0.000366662 -0.000243155 10 1 -0.000024631 0.000191848 -0.000281161 11 6 -0.017922864 -0.001086235 -0.006993876 12 1 -0.000525102 0.000066217 -0.000263224 13 1 -0.000485530 0.000057471 -0.000095488 14 6 -0.017894989 0.000885013 -0.006975651 15 1 -0.000483224 -0.000063815 -0.000094584 16 1 -0.000523492 -0.000072358 -0.000262288 ------------------------------------------------------------------- Cartesian Forces: Max 0.017922864 RMS 0.005466879 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 = 0.000001977 at pt 34 Maximum DWI gradient std dev = 0.004119813 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56723 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461647 1.456347 0.557620 2 1 0 0.330876 2.524075 0.461607 3 1 0 -0.006230 1.044461 1.444689 4 6 0 1.230997 0.734911 -0.274618 5 1 0 1.797066 1.215288 -1.074471 6 6 0 1.239028 -0.722078 -0.274797 7 6 0 0.477571 -1.452163 0.557140 8 1 0 0.358453 -2.521211 0.460754 9 1 0 0.004917 -1.045695 1.444163 10 1 0 1.810494 -1.195980 -1.074680 11 6 0 -1.610086 0.659605 -0.298466 12 1 0 -2.010577 1.248278 0.516225 13 1 0 -1.317214 1.247866 -1.158860 14 6 0 -1.603168 -0.675603 -0.298519 15 1 0 -1.304068 -1.260736 -1.158893 16 1 0 -1.997319 -1.268476 0.516200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079982 0.000000 3 H 1.084182 1.808134 0.000000 4 C 1.343499 2.133859 2.140693 0.000000 5 H 2.122539 2.494428 3.102776 1.091312 0.000000 6 C 2.458206 3.450295 2.761876 1.457011 2.168933 7 C 2.908554 3.980090 2.693499 2.458203 3.393893 8 H 3.980076 5.045362 3.716872 3.450280 4.288117 9 H 2.693470 3.716843 2.090186 2.761890 3.829799 10 H 3.393911 4.288153 3.829788 2.168930 2.411306 11 C 2.379024 2.796657 2.399804 2.842180 3.538312 12 H 2.481309 2.667028 2.218331 3.375911 4.126686 13 H 2.480748 2.640231 2.922075 2.745612 3.115593 14 C 3.088955 3.815266 2.923629 3.165850 3.967260 15 H 3.666975 4.429882 3.711732 3.345310 3.969238 16 H 3.670544 4.450496 3.190017 3.880847 4.805900 6 7 8 9 10 6 C 0.000000 7 C 1.343488 0.000000 8 H 2.133853 1.079974 0.000000 9 H 2.140697 1.084172 1.808101 0.000000 10 H 1.091315 2.122533 2.494437 3.102783 0.000000 11 C 3.166552 3.090297 3.816956 2.924557 3.968131 12 H 3.881745 3.672184 4.452463 3.191488 4.806865 13 H 3.346135 3.668251 4.431361 3.712706 3.970142 14 C 2.842674 2.380057 2.798343 2.399967 3.539251 15 H 2.745745 2.481058 2.641218 2.921572 3.116373 16 H 3.376117 2.482035 2.668723 2.218039 4.127420 11 12 13 14 15 11 C 0.000000 12 H 1.081966 0.000000 13 H 1.082638 1.812916 0.000000 14 C 1.335225 2.128640 2.126426 0.000000 15 H 2.126427 3.098439 2.508637 1.082629 0.000000 16 H 2.128644 2.516789 3.098443 1.081953 1.812896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243133 3.5140199 2.2846034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2894531118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000443 0.000002 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) = 0.942814656212E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=2.92D-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=6.23D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.98D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014519358 0.005919171 0.006206220 2 1 0.001888020 0.000585354 0.000882615 3 1 0.000195015 0.000414443 -0.000133119 4 6 0.001284120 0.001156168 0.000189022 5 1 0.000021528 -0.000172752 -0.000224136 6 6 0.001285046 -0.001142393 0.000183945 7 6 0.014540590 -0.005755025 0.006183717 8 1 0.001892626 -0.000564672 0.000881846 9 1 0.000197976 -0.000411947 -0.000133930 10 1 0.000018948 0.000172531 -0.000224030 11 6 -0.016680070 -0.000762988 -0.006459693 12 1 -0.000655616 0.000053717 -0.000303060 13 1 -0.000599352 0.000044443 -0.000151543 14 6 -0.016656841 0.000576885 -0.006445031 15 1 -0.000597251 -0.000051823 -0.000150660 16 1 -0.000654096 -0.000061112 -0.000302163 ------------------------------------------------------------------- Cartesian Forces: Max 0.016680070 RMS 0.005051432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003253156 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82852 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477349 1.462622 0.564263 2 1 0 0.355921 2.531732 0.473046 3 1 0 -0.003360 1.049969 1.443713 4 6 0 1.232452 0.736082 -0.274387 5 1 0 1.797598 1.213135 -1.077248 6 6 0 1.240483 -0.723234 -0.274572 7 6 0 0.493298 -1.458260 0.563760 8 1 0 0.383558 -2.528597 0.472182 9 1 0 0.007826 -1.051167 1.443175 10 1 0 1.810993 -1.193827 -1.077456 11 6 0 -1.628185 0.658738 -0.305439 12 1 0 -2.019831 1.249035 0.512143 13 1 0 -1.325535 1.248538 -1.161206 14 6 0 -1.621244 -0.674937 -0.305478 15 1 0 -1.312362 -1.261509 -1.161228 16 1 0 -2.006554 -1.269337 0.512129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079844 0.000000 3 H 1.083880 1.807457 0.000000 4 C 1.342153 2.133382 2.139537 0.000000 5 H 2.121287 2.494101 3.102469 1.091584 0.000000 6 C 2.462515 3.454878 2.764759 1.459338 2.168914 7 C 2.920926 3.993387 2.704108 2.462514 3.395653 8 H 3.993382 5.060404 3.728231 3.454868 4.289615 9 H 2.704085 3.728202 2.101166 2.764776 3.831824 10 H 3.395669 4.289648 3.831812 2.168912 2.406999 11 C 2.415758 2.837397 2.419225 2.861850 3.555142 12 H 2.506839 2.700192 2.230158 3.385128 4.135240 13 H 2.504689 2.672950 2.928000 2.755423 3.124462 14 C 3.119247 3.846819 2.941517 3.183634 3.981071 15 H 3.687991 4.454514 3.720502 3.354539 3.975269 16 H 3.692708 4.475594 3.203094 3.889919 4.812521 6 7 8 9 10 6 C 0.000000 7 C 1.342144 0.000000 8 H 2.133377 1.079838 0.000000 9 H 2.139541 1.083872 1.807429 0.000000 10 H 1.091587 2.121281 2.494105 3.102473 0.000000 11 C 3.184345 3.120557 3.848494 2.942441 3.981953 12 H 3.890811 3.694310 4.477541 3.204551 4.813482 13 H 3.355362 3.689230 4.455974 3.721465 3.976175 14 C 2.862302 2.416704 2.839021 2.419340 3.556044 15 H 2.755525 2.504935 2.673890 2.927466 3.125211 16 H 3.385318 2.507512 2.701845 2.229837 4.135958 11 12 13 14 15 11 C 0.000000 12 H 1.081794 0.000000 13 H 1.082497 1.811670 0.000000 14 C 1.333693 2.128155 2.125905 0.000000 15 H 2.125904 3.098954 2.510081 1.082490 0.000000 16 H 2.128157 2.518406 3.098956 1.081783 1.811654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978670 3.4583557 2.2575271 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9562645683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000445 0.000002 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) = 0.916158981409E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.71D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.71D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013203198 0.005202578 0.005596904 2 1 0.001844560 0.000521831 0.000827223 3 1 0.000273678 0.000432774 -0.000050386 4 6 0.001321945 0.000850341 0.000197866 5 1 0.000050558 -0.000153746 -0.000177044 6 6 0.001320980 -0.000836251 0.000193191 7 6 0.013223861 -0.005054442 0.005578249 8 1 0.001848348 -0.000501606 0.000826387 9 1 0.000276848 -0.000429450 -0.000051245 10 1 0.000048244 0.000153931 -0.000177030 11 6 -0.015323848 -0.000542380 -0.005881799 12 1 -0.000732151 0.000042597 -0.000320883 13 1 -0.000660946 0.000033422 -0.000185972 14 6 -0.015305339 0.000372383 -0.005870236 15 1 -0.000659119 -0.000041288 -0.000185149 16 1 -0.000730817 -0.000050693 -0.000320078 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323848 RMS 0.004608373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727680 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08982 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492874 1.468599 0.570785 2 1 0 0.382249 2.539203 0.484605 3 1 0 0.000753 1.056124 1.443610 4 6 0 1.234088 0.737014 -0.274126 5 1 0 1.798514 1.211043 -1.079656 6 6 0 1.242118 -0.724149 -0.274317 7 6 0 0.508847 -1.464064 0.570261 8 1 0 0.409940 -2.535781 0.483730 9 1 0 0.011985 -1.057274 1.443060 10 1 0 1.811877 -1.191730 -1.079864 11 6 0 -1.646272 0.658052 -0.312341 12 1 0 -2.030735 1.249667 0.507488 13 1 0 -1.335258 1.249082 -1.164095 14 6 0 -1.639313 -0.674451 -0.312367 15 1 0 -1.322059 -1.262168 -1.164106 16 1 0 -2.017441 -1.270088 0.507485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079749 0.000000 3 H 1.083578 1.806863 0.000000 4 C 1.341078 2.132883 2.138589 0.000000 5 H 2.120139 2.493337 3.102067 1.091861 0.000000 6 C 2.466517 3.459017 2.767965 1.461185 2.168667 7 C 2.932707 4.006184 2.715188 2.466518 3.397303 8 H 4.006185 5.075060 3.740399 3.459010 4.290805 9 H 2.715171 3.740371 2.113428 2.767983 3.834194 10 H 3.397318 4.290835 3.834181 2.168665 2.402811 11 C 2.452110 2.879020 2.440188 2.881696 3.572272 12 H 2.533879 2.736042 2.245157 3.395998 4.145319 13 H 2.529835 2.707851 2.936373 2.766911 3.135140 14 C 3.149420 3.879363 2.961109 3.201582 3.995307 15 H 3.709572 4.480329 3.731555 3.364920 3.982699 16 H 3.715656 4.502193 3.218805 3.900233 4.820430 6 7 8 9 10 6 C 0.000000 7 C 1.341071 0.000000 8 H 2.132877 1.079744 0.000000 9 H 2.138593 1.083572 1.806839 0.000000 10 H 1.091863 2.120134 2.493336 3.102070 0.000000 11 C 3.202299 3.150698 3.881018 2.962025 3.996196 12 H 3.901120 3.717224 4.504118 3.220245 4.821388 13 H 3.365741 3.710778 4.481767 3.732506 3.983607 14 C 2.882110 2.452980 2.880582 2.440258 3.573142 15 H 2.766983 2.530022 2.708740 2.935809 3.135860 16 H 3.396172 2.534501 2.737649 2.244807 4.146022 11 12 13 14 15 11 C 0.000000 12 H 1.081638 0.000000 13 H 1.082374 1.810492 0.000000 14 C 1.332521 2.127817 2.125529 0.000000 15 H 2.125527 3.099317 2.511285 1.082369 0.000000 16 H 2.127817 2.519790 3.099319 1.081629 1.810480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726228 3.4028741 2.2305878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6196160409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000439 0.000002 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) = 0.891766530781E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.31D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.75D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.43D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011899748 0.004500743 0.004986054 2 1 0.001748486 0.000450047 0.000754504 3 1 0.000321983 0.000428503 0.000009744 4 6 0.001340560 0.000621927 0.000219968 5 1 0.000068099 -0.000135873 -0.000140014 6 6 0.001338518 -0.000607694 0.000215697 7 6 0.011919091 -0.004368158 0.004970793 8 1 0.001751473 -0.000430880 0.000753664 9 1 0.000325211 -0.000424690 0.000008911 10 1 0.000066025 0.000136332 -0.000140079 11 6 -0.013948756 -0.000390651 -0.005299314 12 1 -0.000766841 0.000032879 -0.000322300 13 1 -0.000682409 0.000024417 -0.000203201 14 6 -0.013934555 0.000236711 -0.005290348 15 1 -0.000680893 -0.000032360 -0.000202458 16 1 -0.000765741 -0.000041252 -0.000321620 ------------------------------------------------------------------- Cartesian Forces: Max 0.013948756 RMS 0.004165186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442953 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35113 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508247 1.474263 0.577179 2 1 0 0.409428 2.546362 0.496110 3 1 0 0.005939 1.062736 1.444261 4 6 0 1.235922 0.737758 -0.273815 5 1 0 1.799734 1.209009 -1.081779 6 6 0 1.243949 -0.724873 -0.274011 7 6 0 0.524245 -1.469557 0.576635 8 1 0 0.437167 -2.542643 0.495221 9 1 0 0.017221 -1.063825 1.443698 10 1 0 1.813065 -1.189686 -1.081988 11 6 0 -1.664376 0.657495 -0.319173 12 1 0 -2.043064 1.250186 0.502382 13 1 0 -1.346116 1.249521 -1.167417 14 6 0 -1.657401 -0.674094 -0.319188 15 1 0 -1.332895 -1.262733 -1.167418 16 1 0 -2.029754 -1.270742 0.502389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079691 0.000000 3 H 1.083282 1.806361 0.000000 4 C 1.340202 2.132352 2.137815 0.000000 5 H 2.119065 2.492227 3.101608 1.092138 0.000000 6 C 2.470219 3.462729 2.771403 1.462654 2.168245 7 C 2.943864 4.018367 2.726523 2.470221 3.398812 8 H 4.018371 5.089081 3.753052 3.462724 4.291668 9 H 2.726510 3.753025 2.126591 2.771423 3.836816 10 H 3.398825 4.291695 3.836802 2.168243 2.398732 11 C 2.488142 2.921159 2.462492 2.901763 3.589679 12 H 2.562224 2.773956 2.262893 3.408345 4.156724 13 H 2.555932 2.744277 2.946829 2.779810 3.147276 14 C 3.179457 3.912522 2.982118 3.219737 4.009913 15 H 3.731564 4.506908 3.744482 3.376286 3.991266 16 H 3.739264 4.529893 3.236709 3.911675 4.829464 6 7 8 9 10 6 C 0.000000 7 C 1.340197 0.000000 8 H 2.132347 1.079687 0.000000 9 H 2.137820 1.083277 1.806340 0.000000 10 H 1.092141 2.119061 2.492224 3.101610 0.000000 11 C 3.220456 3.180706 3.914155 2.983023 4.010806 12 H 3.912556 3.740801 4.531793 3.238132 4.830418 13 H 3.377106 3.732741 4.508323 3.745421 3.992174 14 C 2.902146 2.488944 2.922662 2.462522 3.590520 15 H 2.779854 2.556065 2.745115 2.946235 3.147967 16 H 3.408504 2.562802 2.775515 2.262517 4.157413 11 12 13 14 15 11 C 0.000000 12 H 1.081498 0.000000 13 H 1.082268 1.809410 0.000000 14 C 1.331608 2.127572 2.125250 0.000000 15 H 2.125247 3.099570 2.512288 1.082264 0.000000 16 H 2.127572 2.520962 3.099570 1.081491 1.809401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486977 3.3476800 2.2038343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2816364036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000425 0.000002 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) = 0.869659188685E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=7.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.29D-08 Max=2.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.14D-09 Max=3.09D-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 0.010645077 0.003839577 0.004399712 2 1 0.001615649 0.000376798 0.000672806 3 1 0.000348969 0.000407297 0.000052359 4 6 0.001351415 0.000453799 0.000245917 5 1 0.000076970 -0.000119096 -0.000111677 6 6 0.001348846 -0.000439471 0.000242056 7 6 0.010662574 -0.003721723 0.004387366 8 1 0.001617893 -0.000359092 0.000672012 9 1 0.000352135 -0.000403246 0.000051576 10 1 0.000075128 0.000119724 -0.000111811 11 6 -0.012607460 -0.000284761 -0.004734148 12 1 -0.000770947 0.000024552 -0.000312468 13 1 -0.000675208 0.000017257 -0.000207567 14 6 -0.012596946 0.000146282 -0.004727298 15 1 -0.000674000 -0.000024997 -0.000206924 16 1 -0.000770097 -0.000032901 -0.000311911 ------------------------------------------------------------------- Cartesian Forces: Max 0.012607460 RMS 0.003736905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327275 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61245 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523489 1.479600 0.583443 2 1 0 0.437052 2.553109 0.507415 3 1 0 0.012098 1.069626 1.445578 4 6 0 1.237985 0.738354 -0.273439 5 1 0 1.801190 1.207032 -1.083691 6 6 0 1.246008 -0.725447 -0.273641 7 6 0 0.539512 -1.474725 0.582882 8 1 0 0.464832 -2.549089 0.506512 9 1 0 0.023435 -1.070644 1.445003 10 1 0 1.814491 -1.187697 -1.083903 11 6 0 -1.682531 0.657034 -0.325938 12 1 0 -2.056649 1.250601 0.496914 13 1 0 -1.357903 1.249870 -1.171082 14 6 0 -1.675543 -0.673831 -0.325944 15 1 0 -1.344662 -1.263217 -1.171073 16 1 0 -2.043327 -1.271304 0.496930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079663 0.000000 3 H 1.082995 1.805951 0.000000 4 C 1.339476 2.131798 2.137186 0.000000 5 H 2.118053 2.490866 3.101119 1.092414 0.000000 6 C 2.473633 3.466034 2.774984 1.463823 2.167692 7 C 2.954369 4.029844 2.737907 2.473635 3.400165 8 H 4.029851 5.102274 3.765888 3.466031 4.292208 9 H 2.737898 3.765864 2.140300 2.775004 3.839598 10 H 3.400176 4.292232 3.839584 2.167691 2.394766 11 C 2.523909 2.963480 2.486015 2.922120 3.607354 12 H 2.591726 2.813394 2.283075 3.422054 4.169309 13 H 2.582783 2.781663 2.959105 2.793930 3.160592 14 C 3.209361 3.945972 3.004342 3.238159 4.024861 15 H 3.753846 4.533892 3.758965 3.388525 4.000769 16 H 3.763443 4.558346 3.256479 3.924181 4.839507 6 7 8 9 10 6 C 0.000000 7 C 1.339472 0.000000 8 H 2.131793 1.079661 0.000000 9 H 2.137190 1.082991 1.805934 0.000000 10 H 1.092416 2.118048 2.490860 3.101120 0.000000 11 C 3.238878 3.210581 3.947577 3.005232 4.025755 12 H 3.925056 3.764950 4.560220 3.257883 4.840455 13 H 3.389341 3.754996 4.535282 3.759891 4.001677 14 C 2.922475 2.524652 2.964925 2.486008 3.608171 15 H 2.793949 2.582868 2.782450 2.958484 3.161257 16 H 3.422201 2.592263 2.814905 2.282676 4.169985 11 12 13 14 15 11 C 0.000000 12 H 1.081375 0.000000 13 H 1.082177 1.808440 0.000000 14 C 1.330884 2.127387 2.125037 0.000000 15 H 2.125035 3.099740 2.513123 1.082174 0.000000 16 H 2.127386 2.521940 3.099740 1.081369 1.808434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261640 3.2928130 2.1772856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9437087399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000403 0.000002 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) = 0.849788934533E-01 A.U. after 12 cycles NFock= 11 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=1.70D-03 Max=1.61D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.63D-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 0.009457757 0.003230138 0.003850816 2 1 0.001459672 0.000306792 0.000588223 3 1 0.000361493 0.000374142 0.000082011 4 6 0.001359907 0.000331294 0.000270144 5 1 0.000079727 -0.000103285 -0.000090381 6 6 0.001357159 -0.000316909 0.000266708 7 6 0.009473126 -0.003125966 0.003840854 8 1 0.001461268 -0.000290838 0.000587484 9 1 0.000364469 -0.000369990 0.000081340 10 1 0.000078092 0.000103995 -0.000090556 11 6 -0.011328671 -0.000209688 -0.004198164 12 1 -0.000753545 0.000017602 -0.000295444 13 1 -0.000648634 0.000011723 -0.000202786 14 6 -0.011321171 0.000085777 -0.004192998 15 1 -0.000647718 -0.000019076 -0.000202245 16 1 -0.000752930 -0.000025713 -0.000295007 ------------------------------------------------------------------- Cartesian Forces: Max 0.011328671 RMS 0.003331537 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 = 0.002321154 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87377 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538613 1.484593 0.589578 2 1 0 0.464739 2.559368 0.518399 3 1 0 0.019189 1.076623 1.447508 4 6 0 1.240318 0.738832 -0.272987 5 1 0 1.802833 1.205122 -1.085457 6 6 0 1.248336 -0.725901 -0.273194 7 6 0 0.554660 -1.479552 0.589002 8 1 0 0.492554 -2.555046 0.517482 9 1 0 0.030582 -1.077560 1.446920 10 1 0 1.816103 -1.185772 -1.085673 11 6 0 -1.700773 0.656644 -0.332641 12 1 0 -2.071372 1.250920 0.491150 13 1 0 -1.370463 1.250146 -1.175012 14 6 0 -1.693776 -0.673640 -0.332639 15 1 0 -1.357206 -1.263635 -1.174994 16 1 0 -2.058040 -1.271781 0.491175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079659 0.000000 3 H 1.082722 1.805627 0.000000 4 C 1.338868 2.131235 2.136671 0.000000 5 H 2.117097 2.489344 3.100615 1.092684 0.000000 6 C 2.476766 3.468953 2.778617 1.464756 2.167047 7 C 2.964189 4.040537 2.749144 2.476768 3.401357 8 H 4.040545 5.114489 3.778630 3.468952 4.292448 9 H 2.749138 3.778608 2.154213 2.778637 3.842453 10 H 3.401366 4.292470 3.842439 2.167046 2.390931 11 C 2.559461 3.005673 2.510694 2.942844 3.625303 12 H 2.622273 2.853881 2.305525 3.437067 4.182972 13 H 2.610233 2.819515 2.973021 2.809140 3.174879 14 C 3.239138 3.979421 3.027638 3.256922 4.040143 15 H 3.776322 4.560966 3.774757 3.401562 4.011063 16 H 3.788125 4.587249 3.277874 3.937725 4.850481 6 7 8 9 10 6 C 0.000000 7 C 1.338864 0.000000 8 H 2.131231 1.079657 0.000000 9 H 2.136675 1.082718 1.805614 0.000000 10 H 1.092686 2.117092 2.489337 3.100616 0.000000 11 C 3.257638 3.240330 3.980997 3.028512 4.041035 12 H 3.938592 3.789604 4.589095 3.279257 4.851422 13 H 3.402374 3.777446 4.562330 3.775668 4.011967 14 C 2.943176 2.560153 3.007063 2.510655 3.626098 15 H 2.809136 2.610275 2.820252 2.972375 3.175520 16 H 3.437203 2.622774 2.855344 2.305106 4.183638 11 12 13 14 15 11 C 0.000000 12 H 1.081268 0.000000 13 H 1.082099 1.807587 0.000000 14 C 1.330302 2.127238 2.124871 0.000000 15 H 2.124869 3.099849 2.513817 1.082098 0.000000 16 H 2.127236 2.522737 3.099848 1.081263 1.807582 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050772 3.2382754 2.1509459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6067429337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000373 0.000002 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) = 0.832062553475E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=3.62D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.83D-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=1.24D-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 0.008347097 0.002675900 0.003345172 2 1 0.001291863 0.000243101 0.000505081 3 1 0.000364068 0.000333138 0.000102178 4 6 0.001367664 0.000242643 0.000289344 5 1 0.000078384 -0.000088334 -0.000074439 6 6 0.001364948 -0.000228179 0.000286316 7 6 0.008360129 -0.002584378 0.003337190 8 1 0.001292907 -0.000229010 0.000504418 9 1 0.000366776 -0.000329002 0.000101609 10 1 0.000076953 0.000089071 -0.000074645 11 6 -0.010127338 -0.000155700 -0.003697454 12 1 -0.000721455 0.000011979 -0.000274189 13 1 -0.000609692 0.000007558 -0.000191779 14 6 -0.010122226 0.000045337 -0.003693612 15 1 -0.000609030 -0.000014414 -0.000191338 16 1 -0.000721047 -0.000019711 -0.000273852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127338 RMS 0.002953177 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 = 0.002372853 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13509 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553623 1.489220 0.595585 2 1 0 0.492129 2.565078 0.528961 3 1 0 0.027204 1.083559 1.450017 4 6 0 1.242970 0.739218 -0.272452 5 1 0 1.804626 1.203293 -1.087132 6 6 0 1.250982 -0.726259 -0.272664 7 6 0 0.569693 -1.484015 0.594995 8 1 0 0.519972 -2.560459 0.528029 9 1 0 0.038655 -1.084405 1.449417 10 1 0 1.817865 -1.183926 -1.087352 11 6 0 -1.719140 0.656308 -0.339282 12 1 0 -2.087147 1.251152 0.485141 13 1 0 -1.383677 1.250362 -1.179140 14 6 0 -1.712135 -0.673504 -0.339274 15 1 0 -1.370406 -1.263999 -1.179114 16 1 0 -2.073808 -1.272183 0.485172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079672 0.000000 3 H 1.082466 1.805380 0.000000 4 C 1.338353 2.130678 2.136247 0.000000 5 H 2.116199 2.487742 3.100111 1.092944 0.000000 6 C 2.479620 3.471508 2.782212 1.465500 2.166346 7 C 2.973279 4.050374 2.760035 2.479623 3.402387 8 H 4.050382 5.125613 3.791009 3.471507 4.292425 9 H 2.760031 3.790990 2.167994 2.782231 3.845296 10 H 3.402395 4.292444 3.845282 2.166345 2.387256 11 C 2.594835 3.047451 2.536504 2.964023 3.643542 12 H 2.653779 2.894993 2.330140 3.453360 4.197645 13 H 2.638150 2.857401 2.988457 2.825354 3.189977 14 C 3.268791 4.012609 3.051907 3.276109 4.055770 15 H 3.798903 4.587853 3.791659 3.415355 4.022042 16 H 3.813258 4.616332 3.300712 3.952308 4.862342 6 7 8 9 10 6 C 0.000000 7 C 1.338350 0.000000 8 H 2.130674 1.079670 0.000000 9 H 2.136251 1.082463 1.805369 0.000000 10 H 1.092946 2.116195 2.487735 3.100111 0.000000 11 C 3.276821 3.269955 4.014155 3.052764 4.056657 12 H 3.953167 3.814709 4.618148 3.302073 4.863276 13 H 3.416161 3.800003 4.589189 3.792555 4.022941 14 C 2.964335 2.595481 3.048789 2.536438 3.644317 15 H 2.825331 2.638154 2.858090 2.987789 3.190596 16 H 3.453488 2.654248 2.896410 2.329706 4.198302 11 12 13 14 15 11 C 0.000000 12 H 1.081176 0.000000 13 H 1.082034 1.806848 0.000000 14 C 1.329831 2.127110 2.124740 0.000000 15 H 2.124738 3.099911 2.514396 1.082033 0.000000 16 H 2.127108 2.523370 3.099910 1.081173 1.806845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854914 3.1840515 2.1248141 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2713819361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000335 0.000002 0.000045 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) = 0.816357435804E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.57D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-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 0.007317422 0.002177121 0.002884965 2 1 0.001121392 0.000187457 0.000426466 3 1 0.000359428 0.000287670 0.000115172 4 6 0.001373853 0.000178630 0.000301545 5 1 0.000074606 -0.000074199 -0.000062373 6 6 0.001371290 -0.000164091 0.000298892 7 6 0.007328042 -0.002097189 0.002878594 8 1 0.001121993 -0.000175263 0.000425879 9 1 0.000361800 -0.000283617 0.000114708 10 1 0.000073362 0.000074924 -0.000062594 11 6 -0.009010428 -0.000116432 -0.003234796 12 1 -0.000679677 0.000007586 -0.000250760 13 1 -0.000563474 0.000004503 -0.000176784 14 6 -0.009007143 0.000018544 -0.003231974 15 1 -0.000563030 -0.000010799 -0.000176432 16 1 -0.000679438 -0.000014845 -0.000250509 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010428 RMS 0.002603726 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 = 0.002441291 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39641 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568514 1.493453 0.601462 2 1 0 0.518892 2.570198 0.539021 3 1 0 0.036154 1.090267 1.453081 4 6 0 1.245995 0.739531 -0.271829 5 1 0 1.806548 1.201567 -1.088758 6 6 0 1.254002 -0.726540 -0.272047 7 6 0 0.584603 -1.488085 0.600860 8 1 0 0.546756 -2.565287 0.538075 9 1 0 0.047660 -1.091012 1.452471 10 1 0 1.819757 -1.182180 -1.088983 11 6 0 -1.737664 0.656014 -0.345860 12 1 0 -2.103910 1.251306 0.478924 13 1 0 -1.397451 1.250527 -1.183407 14 6 0 -1.730654 -0.673412 -0.345846 15 1 0 -1.384171 -1.264319 -1.183374 16 1 0 -2.090568 -1.272515 0.478961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079696 0.000000 3 H 1.082230 1.805198 0.000000 4 C 1.337915 2.130141 2.135895 0.000000 5 H 2.115365 2.486136 3.099617 1.093192 0.000000 6 C 2.482192 3.473716 2.785679 1.466092 2.165622 7 C 2.981581 4.059286 2.770374 2.482196 3.403261 8 H 4.059293 5.135562 3.802766 3.473716 4.292185 9 H 2.770372 3.802750 2.181309 2.785696 3.848045 10 H 3.403267 4.292202 3.848032 2.165622 2.383784 11 C 2.630053 3.088553 2.563434 2.985745 3.662098 12 H 2.686168 2.936355 2.356860 3.470937 4.213286 13 H 2.666419 2.894937 3.005325 2.842517 3.205771 14 C 3.298313 4.045300 3.077063 3.295804 4.071764 15 H 3.821508 4.614306 3.809500 3.429883 4.033637 16 H 3.838788 4.645356 3.324845 3.967955 4.875072 6 7 8 9 10 6 C 0.000000 7 C 1.337913 0.000000 8 H 2.130138 1.079695 0.000000 9 H 2.135898 1.082227 1.805189 0.000000 10 H 1.093194 2.115361 2.486129 3.099618 0.000000 11 C 3.296509 3.299449 4.046814 3.077901 4.072645 12 H 3.968803 3.840212 4.647140 3.326184 4.875997 13 H 3.430682 3.822584 4.615614 3.810381 4.034527 14 C 2.986041 2.630658 3.089840 2.563345 3.662856 15 H 2.842478 2.666390 2.895580 3.004639 3.206370 16 H 3.471058 2.686609 2.937726 2.356413 4.213935 11 12 13 14 15 11 C 0.000000 12 H 1.081099 0.000000 13 H 1.081978 1.806219 0.000000 14 C 1.329445 2.126994 2.124635 0.000000 15 H 2.124634 3.099940 2.514882 1.081977 0.000000 16 H 2.126992 2.523856 3.099939 1.081096 1.806217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674674 3.1301236 2.0988902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9381461596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000289 0.000002 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) = 0.802532122604E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=3.22D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.36D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.43D-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 0.006370543 0.001733079 0.002470356 2 1 0.000955588 0.000140559 0.000354567 3 1 0.000349064 0.000240521 0.000122408 4 6 0.001376156 0.000132340 0.000305695 5 1 0.000069736 -0.000060919 -0.000052916 6 6 0.001373791 -0.000117758 0.000303390 7 6 0.006378777 -0.001663703 0.002465288 8 1 0.000955845 -0.000130201 0.000354057 9 1 0.000351061 -0.000236610 0.000122039 10 1 0.000068670 0.000061612 -0.000053139 11 6 -0.007980253 -0.000087617 -0.002811059 12 1 -0.000631876 0.000004278 -0.000226577 13 1 -0.000513635 0.000002309 -0.000159487 14 6 -0.007978335 0.000001142 -0.002809017 15 1 -0.000513365 -0.000008023 -0.000159213 16 1 -0.000631767 -0.000011008 -0.000226393 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980253 RMS 0.002283849 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 = 0.002496657 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65772 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583270 1.497256 0.607207 2 1 0 0.544727 2.574697 0.548524 3 1 0 0.046041 1.096577 1.456677 4 6 0 1.249452 0.739785 -0.271120 5 1 0 1.808598 1.199970 -1.090363 6 6 0 1.257453 -0.726757 -0.271342 7 6 0 0.599377 -1.491727 0.606593 8 1 0 0.572607 -2.569505 0.547564 9 1 0 0.057600 -1.097212 1.456058 10 1 0 1.821779 -1.180562 -1.090595 11 6 0 -1.756375 0.655754 -0.352370 12 1 0 -2.121610 1.251389 0.472531 13 1 0 -1.411709 1.250653 -1.187759 14 6 0 -1.749362 -0.673354 -0.352352 15 1 0 -1.398422 -1.264604 -1.187719 16 1 0 -2.108268 -1.272787 0.472573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079726 0.000000 3 H 1.082016 1.805067 0.000000 4 C 1.337542 2.129637 2.135598 0.000000 5 H 2.114604 2.484591 3.099146 1.093423 0.000000 6 C 2.484473 3.475595 2.788928 1.466564 2.164910 7 C 2.989026 4.067206 2.779954 2.484476 3.403984 8 H 4.067212 5.144278 3.813649 3.475595 4.291785 9 H 2.779953 3.813637 2.193820 2.788944 3.850623 10 H 3.403989 4.291799 3.850611 2.164909 2.380569 11 C 2.665117 3.128741 2.591463 3.008098 3.681010 12 H 2.719369 2.977629 2.385629 3.489816 4.229872 13 H 2.694931 2.931794 3.023544 2.860592 3.222178 14 C 3.327683 4.077286 3.103018 3.316089 4.088164 15 H 3.844051 4.640107 3.828117 3.445136 4.045810 16 H 3.864665 4.674108 3.350134 3.984696 4.888674 6 7 8 9 10 6 C 0.000000 7 C 1.337540 0.000000 8 H 2.129634 1.079726 0.000000 9 H 2.135601 1.082014 1.805060 0.000000 10 H 1.093425 2.114601 2.484584 3.099147 0.000000 11 C 3.316784 3.328792 4.078766 3.103837 4.089036 12 H 3.985533 3.866061 4.675860 3.351449 4.889587 13 H 3.445924 3.845103 4.641386 3.828982 4.046689 14 C 3.008380 2.665687 3.129980 2.591354 3.681753 15 H 2.860541 2.694874 2.932393 3.022842 3.222761 16 H 3.489933 2.719786 2.978958 2.385174 4.230515 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.081930 1.805691 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081930 0.000000 16 H 2.126883 2.524211 3.099942 1.081034 1.805690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510741 3.0764835 2.0731793 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6075316885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.790433774413E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=4.62D-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=2.03D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005506971 0.001343086 0.002100351 2 1 0.000800120 0.000102312 0.000290843 3 1 0.000333788 0.000194049 0.000124696 4 6 0.001371515 0.000098677 0.000301535 5 1 0.000064841 -0.000048613 -0.000045035 6 6 0.001369362 -0.000084121 0.000299547 7 6 0.005512934 -0.001283262 0.002096334 8 1 0.000800128 -0.000093669 0.000290406 9 1 0.000335393 -0.000190328 0.000124408 10 1 0.000063942 0.000049268 -0.000045252 11 6 -0.007036449 -0.000066336 -0.002426045 12 1 -0.000580806 0.000001881 -0.000202618 13 1 -0.000462781 0.000000764 -0.000141152 14 6 -0.007035520 -0.000009757 -0.002424588 15 1 -0.000462647 -0.000005896 -0.000140943 16 1 -0.000580792 -0.000008055 -0.000202486 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036449 RMS 0.001993468 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 = 0.002521053 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91903 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597869 1.500593 0.612812 2 1 0 0.569383 2.578556 0.557443 3 1 0 0.056847 1.102327 1.460767 4 6 0 1.253396 0.739992 -0.270327 5 1 0 1.810800 1.198531 -1.091956 6 6 0 1.261390 -0.726924 -0.270554 7 6 0 0.613990 -1.494906 0.612189 8 1 0 0.597269 -2.573097 0.556469 9 1 0 0.068454 -1.102841 1.460139 10 1 0 1.823953 -1.179101 -1.092195 11 6 0 -1.775292 0.655521 -0.358803 12 1 0 -2.140204 1.251412 0.465990 13 1 0 -1.426382 1.250746 -1.192142 14 6 0 -1.768279 -0.673325 -0.358782 15 1 0 -1.413092 -1.264860 -1.192097 16 1 0 -2.126863 -1.273007 0.466036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081826 1.804976 0.000000 4 C 1.337222 2.129176 2.135345 0.000000 5 H 2.113925 2.483164 3.098710 1.093633 0.000000 6 C 2.486449 3.477161 2.791873 1.466938 2.164238 7 C 2.995542 4.074073 2.788568 2.486452 3.404566 8 H 4.074079 5.151728 3.823421 3.477162 4.291286 9 H 2.788568 3.823411 2.205199 2.791887 3.852957 10 H 3.404570 4.291298 3.852946 2.164238 2.377669 11 C 2.700015 3.167818 2.620536 3.031158 3.700329 12 H 2.753306 3.018532 2.416370 3.510019 4.247403 13 H 2.723578 2.967693 3.043013 2.879553 3.239154 14 C 3.356869 4.108388 3.129662 3.337036 4.105021 15 H 3.866444 4.665076 3.847334 3.461105 4.058547 16 H 3.890831 4.702407 3.376432 4.002568 4.903166 6 7 8 9 10 6 C 0.000000 7 C 1.337221 0.000000 8 H 2.129173 1.079759 0.000000 9 H 2.135348 1.081824 1.804970 0.000000 10 H 1.093634 2.113922 2.483157 3.098710 0.000000 11 C 3.337721 3.357950 4.109835 3.130461 4.105883 12 H 4.003393 3.892200 4.704127 3.377722 4.904067 13 H 3.461881 3.867471 4.666324 3.848182 4.059412 14 C 3.031428 2.700553 3.169012 2.620409 3.701059 15 H 2.879491 2.723496 2.968252 3.042299 3.239721 16 H 3.510133 2.753703 3.019820 2.415909 4.248041 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805255 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080983 1.805254 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363834 3.0231419 2.0476933 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2800649746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000179 0.000001 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) = 0.779903921968E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=8.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.99D-09 Max=2.15D-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 0.004726439 0.001006728 0.001773161 2 1 0.000659118 0.000072054 0.000236063 3 1 0.000314147 0.000150265 0.000122556 4 6 0.001356839 0.000073977 0.000289609 5 1 0.000060699 -0.000037459 -0.000037960 6 6 0.001354893 -0.000059552 0.000287906 7 6 0.004730332 -0.000955480 0.001769988 8 1 0.000658952 -0.000064957 0.000235693 9 1 0.000315367 -0.000146779 0.000122333 10 1 0.000059954 0.000038078 -0.000038164 11 6 -0.006177141 -0.000050527 -0.002078948 12 1 -0.000528587 0.000000215 -0.000179570 13 1 -0.000412751 -0.000000310 -0.000122711 14 6 -0.006176902 -0.000016171 -0.002077923 15 1 -0.000412718 -0.000004258 -0.000122556 16 1 -0.000528640 -0.000005824 -0.000179478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177141 RMS 0.001732013 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 = 0.002508379 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18034 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612280 1.503430 0.618270 2 1 0 0.592663 2.581769 0.565782 3 1 0 0.068514 1.107365 1.465288 4 6 0 1.257878 0.740164 -0.269458 5 1 0 1.813205 1.197281 -1.093528 6 6 0 1.265866 -0.727047 -0.269691 7 6 0 0.628411 -1.497587 0.617636 8 1 0 0.620551 -2.576058 0.564794 9 1 0 0.080161 -1.107751 1.464653 10 1 0 1.826332 -1.177827 -1.093775 11 6 0 -1.794429 0.655308 -0.365144 12 1 0 -2.159649 1.251383 0.459328 13 1 0 -1.441407 1.250813 -1.196506 14 6 0 -1.787416 -0.673319 -0.365120 15 1 0 -1.428116 -1.265093 -1.196456 16 1 0 -2.146312 -1.273185 0.459377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079793 0.000000 3 H 1.081661 1.804913 0.000000 4 C 1.336949 2.128766 2.135127 0.000000 5 H 2.113338 2.481902 3.098318 1.093817 0.000000 6 C 2.488107 3.478431 2.794436 1.467233 2.163638 7 C 3.001061 4.079842 2.796028 2.488110 3.405016 8 H 4.079847 5.157902 3.831871 3.478431 4.290751 9 H 2.796029 3.831864 2.215146 2.794449 3.854984 10 H 3.405019 4.290760 3.854974 2.163637 2.375144 11 C 2.734715 3.205633 2.650546 3.054985 3.720121 12 H 2.787899 3.058836 2.448960 3.531567 4.265895 13 H 2.752246 3.002423 3.063591 2.899366 3.256681 14 C 3.385829 4.138472 3.156851 3.358705 4.122402 15 H 3.888595 4.689070 3.866955 3.477779 4.071860 16 H 3.917227 4.730113 3.403576 4.021602 4.918587 6 7 8 9 10 6 C 0.000000 7 C 1.336948 0.000000 8 H 2.128764 1.079793 0.000000 9 H 2.135129 1.081659 1.804908 0.000000 10 H 1.093818 2.113336 2.481896 3.098318 0.000000 11 C 3.359378 3.386882 4.139884 3.157629 4.123251 12 H 4.022413 3.918568 4.731800 3.404840 4.919474 13 H 3.478540 3.889597 4.690286 3.867784 4.072709 14 C 3.055246 2.735224 3.206784 2.650404 3.720839 15 H 2.899298 2.752143 3.002943 3.062867 3.257237 16 H 3.531680 2.788278 3.060086 2.448495 4.266530 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124430 3.099905 2.515941 1.081856 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234606 2.9701342 2.0224499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9563146783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= 0.000117 0.000001 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) = 0.770783305856E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=3.05D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.68D-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=8.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.91D-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 0.004027980 0.000723629 0.001486335 2 1 0.000535192 0.000048773 0.000190301 3 1 0.000290716 0.000110837 0.000116483 4 6 0.001329641 0.000055637 0.000271270 5 1 0.000057770 -0.000027648 -0.000031206 6 6 0.001327891 -0.000041478 0.000269827 7 6 0.004030067 -0.000680018 0.001483835 8 1 0.000534916 -0.000043025 0.000189994 9 1 0.000291579 -0.000107624 0.000116310 10 1 0.000057167 0.000028243 -0.000031390 11 6 -0.005399594 -0.000038703 -0.001768563 12 1 -0.000476893 -0.000000894 -0.000157931 13 1 -0.000364794 -0.000001053 -0.000104828 14 6 -0.005399817 -0.000019535 -0.001767856 15 1 -0.000364832 -0.000002980 -0.000104716 16 1 -0.000476988 -0.000004159 -0.000157867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399817 RMS 0.001498519 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 = 0.002463766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44165 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626468 1.505744 0.623565 2 1 0 0.614448 2.584344 0.573575 3 1 0 0.080933 1.111571 1.470150 4 6 0 1.262938 0.740306 -0.268523 5 1 0 1.815892 1.196244 -1.095045 6 6 0 1.270919 -0.727136 -0.268760 7 6 0 0.642604 -1.499747 0.622923 8 1 0 0.642331 -2.578397 0.572574 9 1 0 0.092613 -1.111819 1.469508 10 1 0 1.828994 -1.176762 -1.095300 11 6 0 -1.813787 0.655112 -0.371376 12 1 0 -2.179906 1.251311 0.452570 13 1 0 -1.456717 1.250858 -1.200797 14 6 0 -1.806776 -0.673332 -0.371349 15 1 0 -1.443428 -1.265308 -1.200744 16 1 0 -2.166576 -1.273328 0.452622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081520 1.804867 0.000000 4 C 1.336716 2.128413 2.134937 0.000000 5 H 2.112851 2.480843 3.097979 1.093973 0.000000 6 C 2.489441 3.479423 2.796555 1.467464 2.163130 7 C 3.005535 4.084486 2.802187 2.489443 3.405347 8 H 4.084490 5.162817 3.838838 3.479423 4.290235 9 H 2.802188 3.838832 2.223421 2.796566 3.856654 10 H 3.405349 4.290243 3.856646 2.163130 2.373042 11 C 2.769174 3.242096 2.681331 3.079622 3.740466 12 H 2.823068 3.098392 2.483222 3.554473 4.285387 13 H 2.780814 3.035837 3.085081 2.919987 3.274773 14 C 3.414513 4.167452 3.184406 3.381137 4.140383 15 H 3.910409 4.711993 3.886760 3.495131 4.085777 16 H 3.943800 4.757137 3.431385 4.041823 4.934988 6 7 8 9 10 6 C 0.000000 7 C 1.336715 0.000000 8 H 2.128411 1.079824 0.000000 9 H 2.134939 1.081520 1.804863 0.000000 10 H 1.093974 2.112849 2.480837 3.097979 0.000000 11 C 3.381797 3.415539 4.168829 3.185162 4.141217 12 H 4.042618 3.945111 4.758790 3.432621 4.935860 13 H 3.495876 3.911385 4.713178 3.887569 4.086608 14 C 3.079874 2.769658 3.243207 2.681175 3.741172 15 H 2.919915 2.780693 3.036322 3.084351 3.275318 16 H 3.554587 2.823431 3.099605 2.482755 4.286020 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080916 1.804612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123501 2.9175224 1.9974692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6368606989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.762916164588E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.40D-07 Max=8.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.31D-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 0.003409702 0.000492940 0.001236807 2 1 0.000429490 0.000031321 0.000152988 3 1 0.000264265 0.000077028 0.000107116 4 6 0.001288575 0.000041869 0.000248603 5 1 0.000056188 -0.000019344 -0.000024573 6 6 0.001287016 -0.000028128 0.000247395 7 6 0.003410299 -0.000456061 0.001234836 8 1 0.000429151 -0.000026720 0.000152732 9 1 0.000264818 -0.000074115 0.000106984 10 1 0.000055708 0.000019926 -0.000024735 11 6 -0.004700509 -0.000029769 -0.001493396 12 1 -0.000427042 -0.000001604 -0.000138050 13 1 -0.000319701 -0.000001573 -0.000087931 14 6 -0.004701009 -0.000020894 -0.001492915 15 1 -0.000319788 -0.000001959 -0.000087855 16 1 -0.000427163 -0.000002916 -0.000138007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701009 RMS 0.001291649 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 = 0.002400639 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70295 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640398 1.507528 0.628681 2 1 0 0.634699 2.586306 0.580873 3 1 0 0.093950 1.114869 1.475232 4 6 0 1.268603 0.740426 -0.267530 5 1 0 1.818964 1.195435 -1.096457 6 6 0 1.276577 -0.727196 -0.267773 7 6 0 0.656535 -1.501380 0.628031 8 1 0 0.662570 -2.580141 0.579860 9 1 0 0.105651 -1.114974 1.474584 10 1 0 1.832045 -1.175921 -1.096720 11 6 0 -1.833357 0.654930 -0.377475 12 1 0 -2.200942 1.251204 0.445738 13 1 0 -1.472238 1.250885 -1.204960 14 6 0 -1.826349 -0.673360 -0.377447 15 1 0 -1.458953 -1.265507 -1.204903 16 1 0 -2.187619 -1.273444 0.445792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079852 0.000000 3 H 1.081405 1.804831 0.000000 4 C 1.336518 2.128120 2.134769 0.000000 5 H 2.112468 2.480009 3.097701 1.094098 0.000000 6 C 2.490450 3.480158 2.798191 1.467643 2.162733 7 C 3.008951 4.088017 2.806958 2.490452 3.405571 8 H 4.088020 5.166522 3.844232 3.480159 4.289785 9 H 2.806960 3.844227 2.229874 2.798201 3.857938 10 H 3.405573 4.289792 3.857931 2.162732 2.371393 11 C 2.803344 3.277185 2.712670 3.105085 3.761454 12 H 2.858738 3.137135 2.518922 3.578741 4.305940 13 H 2.809152 3.067854 3.107229 2.941352 3.293457 14 C 3.442878 4.195302 3.212123 3.404351 4.159048 15 H 3.931797 4.733797 3.906510 3.513118 4.100334 16 H 3.970508 4.783450 3.459674 4.063247 4.952435 6 7 8 9 10 6 C 0.000000 7 C 1.336517 0.000000 8 H 2.128119 1.079852 0.000000 9 H 2.134770 1.081404 1.804828 0.000000 10 H 1.094099 2.112466 2.480004 3.097701 0.000000 11 C 3.404995 3.443875 4.196645 3.212855 4.159868 12 H 4.064025 3.971791 4.785070 3.460881 4.953291 13 H 3.513845 3.932746 4.734949 3.907298 4.101145 14 C 3.105330 2.803804 3.278257 2.712502 3.762149 15 H 2.941278 2.809016 3.068306 3.106493 3.293994 16 H 3.578857 2.859087 3.138313 2.518455 4.306571 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804387 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099839 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080897 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030589 2.8653917 1.9727677 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3222271996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.756153977247E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 0.002868548 0.000312755 0.001021042 2 1 0.000341782 0.000018606 0.000123001 3 1 0.000235798 0.000049607 0.000095316 4 6 0.001233739 0.000031418 0.000224091 5 1 0.000055799 -0.000012638 -0.000018097 6 6 0.001232363 -0.000018246 0.000223093 7 6 0.002868002 -0.000281746 0.001019485 8 1 0.000341414 -0.000014953 0.000122792 9 1 0.000236095 -0.000047014 0.000095212 10 1 0.000055426 0.000013219 -0.000018234 11 6 -0.004076076 -0.000022911 -0.001251630 12 1 -0.000380048 -0.000002048 -0.000120166 13 1 -0.000277908 -0.000001960 -0.000072255 14 6 -0.004076733 -0.000021006 -0.001251309 15 1 -0.000278022 -0.000001111 -0.000072203 16 1 -0.000380178 -0.000001970 -0.000120139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076733 RMS 0.001109720 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 = 0.002334737 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96425 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654038 1.508800 0.633592 2 1 0 0.653455 2.587701 0.587729 3 1 0 0.107365 1.117248 1.480392 4 6 0 1.274884 0.740529 -0.266485 5 1 0 1.822545 1.194856 -1.097697 6 6 0 1.282851 -0.727232 -0.266732 7 6 0 0.670169 -1.502505 0.632934 8 1 0 0.681310 -2.581333 0.586704 9 1 0 0.119079 -1.117205 1.479738 10 1 0 1.835606 -1.175305 -1.097967 11 6 0 -1.853127 0.654759 -0.383418 12 1 0 -2.222737 1.251071 0.438846 13 1 0 -1.487882 1.250898 -1.208932 14 6 0 -1.846123 -0.673402 -0.383388 15 1 0 -1.474603 -1.265693 -1.208873 16 1 0 -2.209423 -1.273542 0.438901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079875 0.000000 3 H 1.081312 1.804797 0.000000 4 C 1.336349 2.127886 2.134619 0.000000 5 H 2.112186 2.479405 3.097484 1.094193 0.000000 6 C 2.491150 3.480664 2.799342 1.467783 2.162451 7 C 3.011348 4.090489 2.810345 2.491152 3.405703 8 H 4.090492 5.169109 3.848063 3.480665 4.289432 9 H 2.810346 3.848059 2.234483 2.799350 3.858833 10 H 3.405704 4.289437 3.858828 2.162451 2.370198 11 C 2.837176 3.310943 2.744305 3.131371 3.783182 12 H 2.894854 3.175094 2.555797 3.604372 4.327636 13 H 2.837116 3.098445 3.129719 2.963369 3.312770 14 C 3.470887 4.222055 3.239787 3.428346 4.178487 15 H 3.952670 4.754477 3.925962 3.531671 4.115562 16 H 3.997342 4.809097 3.488278 4.085884 4.971005 6 7 8 9 10 6 C 0.000000 7 C 1.336348 0.000000 8 H 2.127885 1.079875 0.000000 9 H 2.134620 1.081311 1.804795 0.000000 10 H 1.094194 2.112185 2.479401 3.097484 0.000000 11 C 3.428975 3.471855 4.223363 3.240494 4.179290 12 H 4.086645 3.998594 4.810683 3.489454 4.971845 13 H 3.532379 3.953591 4.755596 3.926727 4.116351 14 C 3.131611 2.837614 3.311978 2.744125 3.783869 15 H 2.963296 2.836968 3.098866 3.128978 3.313300 16 H 3.604491 2.895190 3.176241 2.555329 4.328265 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955412 2.8138435 1.9483523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127982185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750358449701E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=2.05D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.97D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-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=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.79D-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 0.002400083 0.000179592 0.000835246 2 1 0.000270728 0.000009692 0.000098939 3 1 0.000206466 0.000028781 0.000082091 4 6 0.001166704 0.000023425 0.000200175 5 1 0.000056236 -0.000007523 -0.000011964 6 6 0.001165503 -0.000010957 0.000199364 7 6 0.002398745 -0.000153654 0.000834009 8 1 0.000270356 -0.000006803 0.000098769 9 1 0.000206568 -0.000026513 0.000082008 10 1 0.000055953 0.000008110 -0.000012074 11 6 -0.003521984 -0.000017518 -0.001041118 12 1 -0.000336619 -0.000002344 -0.000104429 13 1 -0.000239581 -0.000002285 -0.000057865 14 6 -0.003522693 -0.000020425 -0.001040904 15 1 -0.000239712 -0.000000366 -0.000057833 16 1 -0.000336752 -0.000001211 -0.000104413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522693 RMS 0.000950751 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 = 0.002279684 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22555 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667360 1.509608 0.638269 2 1 0 0.670823 2.588596 0.594179 3 1 0 0.120956 1.118765 1.485477 4 6 0 1.281781 0.740620 -0.265386 5 1 0 1.826766 1.194492 -1.098688 6 6 0 1.289740 -0.727249 -0.265637 7 6 0 0.683482 -1.503169 0.637604 8 1 0 0.698657 -2.582040 0.593143 9 1 0 0.132673 -1.118572 1.484818 10 1 0 1.839810 -1.174897 -1.098966 11 6 0 -1.873078 0.654596 -0.389178 12 1 0 -2.245293 1.250917 0.431898 13 1 0 -1.503543 1.250898 -1.212645 14 6 0 -1.866079 -0.673454 -0.389147 15 1 0 -1.490272 -1.265866 -1.212584 16 1 0 -2.231990 -1.273626 0.431954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081239 1.804763 0.000000 4 C 1.336206 2.127707 2.134485 0.000000 5 H 2.111999 2.479018 3.097327 1.094259 0.000000 6 C 2.491572 3.480972 2.800039 1.467890 2.162281 7 C 3.012820 4.092015 2.812447 2.491574 3.405758 8 H 4.092017 5.170711 3.850449 3.480973 4.289186 9 H 2.812448 3.850446 2.237367 2.800046 3.859368 10 H 3.405759 4.289190 3.859364 2.162281 2.369425 11 C 2.870630 3.343468 2.775960 3.158458 3.805751 12 H 2.931392 3.212391 2.593574 3.631372 4.350580 13 H 2.864547 3.127605 3.152192 2.985919 3.332735 14 C 3.498523 4.247796 3.267196 3.453107 4.198783 15 H 3.972945 4.774055 3.944877 3.550697 4.131474 16 H 4.024325 4.834191 3.517073 4.109752 4.990790 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 2.127706 1.079894 0.000000 9 H 2.134486 1.081239 1.804761 0.000000 10 H 1.094260 2.111998 2.479015 3.097326 0.000000 11 C 3.453719 3.499462 4.249069 3.267877 4.199569 12 H 4.110493 4.025547 4.835742 3.518215 4.991612 13 H 3.551383 3.973838 4.775141 3.945617 4.132241 14 C 3.158694 2.871047 3.344468 2.775768 3.806429 15 H 2.985848 2.864388 3.127999 3.151448 3.333262 16 H 3.631494 2.931717 3.213506 2.593106 4.351210 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804083 0.000000 14 C 1.328069 2.126293 2.124314 0.000000 15 H 2.124315 3.099770 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804082 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896912 2.7629860 1.9242152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7087486624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000126 -0.000001 -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) = 0.745403491871E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.50D-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 0.001998552 0.000088145 0.000675701 2 1 0.000214232 0.000003808 0.000079387 3 1 0.000177428 0.000014189 0.000068457 4 6 0.001090217 0.000017283 0.000178733 5 1 0.000057048 -0.000003885 -0.000006402 6 6 0.001089183 -0.000005626 0.000178090 7 6 0.001996744 -0.000066543 0.000674708 8 1 0.000213876 -0.000001524 0.000079249 9 1 0.000177396 -0.000012242 0.000068386 10 1 0.000056842 0.000004481 -0.000006487 11 6 -0.003033365 -0.000013132 -0.000859381 12 1 -0.000297190 -0.000002597 -0.000090918 13 1 -0.000204717 -0.000002613 -0.000044697 14 6 -0.003034074 -0.000019550 -0.000859240 15 1 -0.000204851 0.000000344 -0.000044677 16 1 -0.000297320 -0.000000539 -0.000090909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034074 RMS 0.000812571 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 = 0.002247798 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48685 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680345 1.510028 0.642673 2 1 0 0.686950 2.589081 0.600225 3 1 0 0.134493 1.119546 1.490332 4 6 0 1.289283 0.740701 -0.264220 5 1 0 1.831757 1.194313 -1.099355 6 6 0 1.297235 -0.727250 -0.264475 7 6 0 0.696453 -1.503449 0.642002 8 1 0 0.714759 -2.582351 0.599178 9 1 0 0.146204 -1.119204 1.489668 10 1 0 1.844787 -1.174666 -1.099639 11 6 0 -1.893192 0.654441 -0.394730 12 1 0 -2.268646 1.250747 0.424882 13 1 0 -1.519089 1.250887 -1.216014 14 6 0 -1.886199 -0.673515 -0.394698 15 1 0 -1.505828 -1.266028 -1.215952 16 1 0 -2.255355 -1.273704 0.424940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081184 1.804725 0.000000 4 C 1.336086 2.127576 2.134366 0.000000 5 H 2.111892 2.478817 3.097221 1.094300 0.000000 6 C 2.491763 3.481121 2.800353 1.467972 2.162208 7 C 3.013521 4.092754 2.813462 2.491765 3.405753 8 H 4.092756 5.171507 3.851611 3.481122 4.289043 9 H 2.813463 3.851609 2.238781 2.800357 3.859598 10 H 3.405754 4.289046 3.859594 2.162207 2.369014 11 C 2.903675 3.374893 2.807363 3.186317 3.829256 12 H 2.968368 3.249220 2.632010 3.659763 4.374905 13 H 2.891260 3.155328 3.174255 3.008846 3.353353 14 C 3.525784 4.272646 3.294177 3.478608 4.220014 15 H 3.992534 4.792560 3.963028 3.570069 4.148053 16 H 4.051532 4.858908 3.545995 4.134879 5.011892 6 7 8 9 10 6 C 0.000000 7 C 1.336085 0.000000 8 H 2.127575 1.079907 0.000000 9 H 2.134367 1.081184 1.804724 0.000000 10 H 1.094301 2.111891 2.478815 3.097221 0.000000 11 C 3.479204 3.526693 4.273884 3.294830 4.220784 12 H 4.135601 4.052722 4.860425 3.547103 5.012697 13 H 3.570733 3.993397 4.793612 3.963742 4.148796 14 C 3.186549 2.904071 3.375859 2.807158 3.829928 15 H 3.008779 2.891090 3.155695 3.173507 3.353878 16 H 3.659891 2.968682 3.250307 2.631540 4.375536 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081762 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853476 2.7129246 1.9003331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4100257703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000175 -0.000001 -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) = 0.741176052975E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 0.001657198 0.000031393 0.000539091 2 1 0.000169857 0.000000305 0.000063169 3 1 0.000149684 0.000004991 0.000055272 4 6 0.001007709 0.000012514 0.000160709 5 1 0.000057822 -0.000001514 -0.000001587 6 6 0.001006834 -0.000001735 0.000160215 7 6 0.001655194 -0.000013472 0.000538281 8 1 0.000169528 0.000001507 0.000063059 9 1 0.000149571 -0.000003349 0.000055208 10 1 0.000057676 0.000002118 -0.000001650 11 6 -0.002604975 -0.000009387 -0.000703698 12 1 -0.000261909 -0.000002903 -0.000079668 13 1 -0.000173193 -0.000003018 -0.000032572 14 6 -0.002605635 -0.000018685 -0.000703602 15 1 -0.000173328 0.000001093 -0.000032563 16 1 -0.000262033 0.000000141 -0.000079664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605635 RMS 0.000692964 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 = 0.002261305 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74815 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692976 1.510157 0.646760 2 1 0 0.701999 2.589260 0.605834 3 1 0 0.147750 1.119768 1.494814 4 6 0 1.297374 0.740776 -0.262969 5 1 0 1.837643 1.194276 -1.099622 6 6 0 1.305320 -0.727238 -0.263227 7 6 0 0.709067 -1.503440 0.646083 8 1 0 0.729780 -2.582368 0.604776 9 1 0 0.159447 -1.119280 1.494144 10 1 0 1.850662 -1.174567 -1.099911 11 6 0 -1.913451 0.654291 -0.400045 12 1 0 -2.292872 1.250566 0.417769 13 1 0 -1.534356 1.250867 -1.218938 14 6 0 -1.906464 -0.673584 -0.400013 15 1 0 -1.521105 -1.266177 -1.218874 16 1 0 -2.279593 -1.273779 0.417828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081143 1.804684 0.000000 4 C 1.335983 2.127483 2.134262 0.000000 5 H 2.111846 2.478759 3.097158 1.094322 0.000000 6 C 2.491782 3.481153 2.800377 1.468036 2.162207 7 C 3.013640 4.092904 2.813653 2.491783 3.405707 8 H 4.092906 5.171703 3.851849 3.481154 4.288982 9 H 2.813654 3.851847 2.239079 2.800380 3.859599 10 H 3.405707 4.288985 3.859596 2.162207 2.368879 11 C 2.936285 3.405360 2.838258 3.214914 3.853790 12 H 3.005846 3.285837 2.670911 3.689602 4.400772 13 H 2.917030 3.181567 3.195483 3.031957 3.374584 14 C 3.552681 4.296738 3.320584 3.504822 4.242250 15 H 4.011330 4.810005 3.980190 3.589629 4.165241 16 H 4.079077 4.883473 3.575047 4.161323 5.034439 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 2.127482 1.079917 0.000000 9 H 2.134262 1.081143 1.804684 0.000000 10 H 1.094323 2.111845 2.478757 3.097158 0.000000 11 C 3.505400 3.553560 4.297942 3.321207 4.243004 12 H 4.162025 4.080235 4.884955 3.576118 5.035226 13 H 3.590270 4.012163 4.811022 3.980876 4.165962 14 C 3.215143 2.936662 3.406295 2.838039 3.854456 15 H 3.031896 2.916852 3.181909 3.194731 3.375108 16 H 3.689734 3.006149 3.286895 2.670439 4.401406 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126131 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823137 2.6637572 1.8766721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1164092122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000218 -0.000001 -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) = 0.737575901368E-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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-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=1.30D-07 Max=9.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.43D-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 0.001368751 0.000001173 0.000422639 2 1 0.000135175 -0.000001418 0.000049483 3 1 0.000123987 0.000000012 0.000043131 4 6 0.000922748 0.000008781 0.000146085 5 1 0.000058255 -0.000000141 0.000002394 6 6 0.000922023 0.000001090 0.000145719 7 6 0.001366759 0.000013642 0.000421966 8 1 0.000134882 0.000002862 0.000049394 9 1 0.000123833 0.000001349 0.000043071 10 1 0.000058157 0.000000749 0.000002352 11 6 -0.002231282 -0.000005977 -0.000571209 12 1 -0.000230709 -0.000003373 -0.000070719 13 1 -0.000144874 -0.000003590 -0.000021223 14 6 -0.002231871 -0.000018077 -0.000571142 15 1 -0.000145005 0.000001973 -0.000021222 16 1 -0.000230828 0.000000944 -0.000070719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231871 RMS 0.000589798 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 = 0.002393652 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00946 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705235 1.510095 0.650482 2 1 0 0.716125 2.589241 0.610943 3 1 0 0.160513 1.119627 1.498785 4 6 0 1.306042 0.740846 -0.261607 5 1 0 1.844541 1.194335 -1.099419 6 6 0 1.313980 -0.727216 -0.261868 7 6 0 0.721308 -1.503246 0.649798 8 1 0 0.743877 -2.582196 0.609876 9 1 0 0.172192 -1.118998 1.498109 10 1 0 1.857551 -1.174555 -1.099712 11 6 0 -1.933837 0.654146 -0.405095 12 1 0 -2.318094 1.250377 0.410505 13 1 0 -1.549135 1.250838 -1.221285 14 6 0 -1.926856 -0.673659 -0.405063 15 1 0 -1.535895 -1.266313 -1.221221 16 1 0 -2.304827 -1.273857 0.410564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079925 0.000000 3 H 1.081113 1.804642 0.000000 4 C 1.335896 2.127418 2.134172 0.000000 5 H 2.111841 2.478795 3.097127 1.094331 0.000000 6 C 2.491689 3.481109 2.800217 1.468084 2.162254 7 C 3.013384 4.092675 2.813314 2.491691 3.405635 8 H 4.092676 5.171512 3.851489 3.481110 4.288978 9 H 2.813314 3.851488 2.238655 2.800220 3.859457 10 H 3.405636 4.288980 3.859455 2.162254 2.368925 11 C 2.968432 3.434999 2.868403 3.244213 3.879436 12 H 3.043938 3.322531 2.710155 3.720983 4.428379 13 H 2.941583 3.206210 3.215415 3.055013 3.396333 14 C 3.579226 4.320200 3.346285 3.531718 4.265556 15 H 4.029191 4.826356 3.996116 3.609176 4.182938 16 H 4.107118 4.908139 3.604288 4.189178 5.058584 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 2.127418 1.079925 0.000000 9 H 2.134172 1.081113 1.804642 0.000000 10 H 1.094332 2.111840 2.478793 3.097126 0.000000 11 C 3.532279 3.580074 4.321369 3.346877 4.266294 12 H 4.189860 4.108243 4.909586 3.605321 5.059353 13 H 3.609794 4.029993 4.827340 3.996773 4.183637 14 C 3.244440 2.968790 3.435903 2.868168 3.880099 15 H 3.054959 2.941396 3.206528 3.214657 3.396860 16 H 3.721122 3.044231 3.323563 2.709678 4.429016 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126060 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803895 2.6155725 1.8531982 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276466180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734514648461E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-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=4.85D-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=9.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.40D-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 0.001125992 -0.000010921 0.000324077 2 1 0.000108015 -0.000001932 0.000037884 3 1 0.000100802 -0.000002039 0.000032337 4 6 0.000838578 0.000005858 0.000134122 5 1 0.000058182 0.000000526 0.000005563 6 6 0.000837989 0.000003109 0.000133865 7 6 0.001124146 0.000023125 0.000323504 8 1 0.000107765 0.000003087 0.000037814 9 1 0.000100631 0.000003149 0.000032276 10 1 0.000058124 0.000000082 0.000005542 11 6 -0.001906778 -0.000002589 -0.000459068 12 1 -0.000203327 -0.000004151 -0.000064171 13 1 -0.000119635 -0.000004457 -0.000010276 14 6 -0.001907278 -0.000017975 -0.000459015 15 1 -0.000119764 0.000003115 -0.000010278 16 1 -0.000203442 0.000002014 -0.000064176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907278 RMS 0.000501120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828454 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27076 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717100 1.509938 0.653785 2 1 0 0.729452 2.589119 0.615481 3 1 0 0.172580 1.119305 1.502116 4 6 0 1.315274 0.740914 -0.260113 5 1 0 1.852564 1.194447 -1.098680 6 6 0 1.323207 -0.727186 -0.260377 7 6 0 0.733152 -1.502960 0.653094 8 1 0 0.757175 -2.581930 0.614405 9 1 0 0.184235 -1.118542 1.501431 10 1 0 1.865568 -1.174583 -1.098975 11 6 0 -1.954325 0.654006 -0.409846 12 1 0 -2.344489 1.250182 0.403006 13 1 0 -1.563160 1.250803 -1.222890 14 6 0 -1.947351 -0.673740 -0.409813 15 1 0 -1.549932 -1.266435 -1.222825 16 1 0 -2.331234 -1.273941 0.403066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804600 0.000000 4 C 1.335822 2.127372 2.134099 0.000000 5 H 2.111858 2.478878 3.097117 1.094334 0.000000 6 C 2.491542 3.481027 2.799973 1.468121 2.162324 7 C 3.012941 4.092253 2.812713 2.491543 3.405554 8 H 4.092254 5.171123 3.850834 3.481027 4.289004 9 H 2.812713 3.850833 2.237877 2.799975 3.859250 10 H 3.405554 4.289006 3.859249 2.162323 2.369066 11 C 3.000073 3.463902 2.897555 3.274179 3.906274 12 H 3.082805 3.359615 2.749692 3.754057 4.457961 13 H 2.964565 3.229051 3.233534 3.077712 3.418446 14 C 3.605410 4.343126 3.371140 3.559266 4.289990 15 H 4.045905 4.841514 4.010500 3.628453 4.200992 16 H 4.135841 4.933169 3.633817 4.218586 5.084520 6 7 8 9 10 6 C 0.000000 7 C 1.335821 0.000000 8 H 2.127372 1.079931 0.000000 9 H 2.134099 1.081093 1.804600 0.000000 10 H 1.094334 2.111858 2.478877 3.097116 0.000000 11 C 3.559810 3.606227 4.344261 3.371697 4.290714 12 H 4.219248 4.136932 4.934581 3.634809 5.085274 13 H 3.629048 4.046675 4.842463 4.011123 4.201670 14 C 3.274406 3.000412 3.464776 2.897302 3.906935 15 H 3.077665 2.964370 3.229347 3.232767 3.418979 16 H 3.754202 3.083087 3.360621 2.749207 4.458604 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124280 3.099679 2.517273 1.081767 0.000000 16 H 2.125998 2.524158 3.099678 1.080917 1.803888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794104 2.5684554 1.8298899 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436372984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000287 -0.000002 -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) = 0.731914416802E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922208 -0.000012486 0.000241426 2 1 0.000086589 -0.000001753 0.000028160 3 1 0.000080344 -0.000002360 0.000022941 4 6 0.000757811 0.000003619 0.000123828 5 1 0.000057550 0.000000749 0.000008033 6 6 0.000757353 0.000004478 0.000123672 7 6 0.000920569 0.000022501 0.000240927 8 1 0.000086380 0.000002682 0.000028105 9 1 0.000080173 0.000003248 0.000022877 10 1 0.000057526 -0.000000149 0.000008030 11 6 -0.001626172 0.000001153 -0.000364553 12 1 -0.000179330 -0.000005447 -0.000060259 13 1 -0.000097422 -0.000005817 0.000000799 14 6 -0.001626580 -0.000018699 -0.000364511 15 1 -0.000097554 0.000004715 0.000000793 16 1 -0.000179447 0.000003565 -0.000060266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626580 RMS 0.000425189 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 = 0.003977878 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53205 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728533 1.509756 0.656615 2 1 0 0.742064 2.588966 0.619381 3 1 0 0.183749 1.118942 1.504675 4 6 0 1.325065 0.740981 -0.258471 5 1 0 1.861821 1.194578 -1.097344 6 6 0 1.332993 -0.727148 -0.258735 7 6 0 0.744565 -1.502654 0.655918 8 1 0 0.769757 -2.581641 0.618297 9 1 0 0.195377 -1.118054 1.503979 10 1 0 1.874824 -1.174619 -1.097637 11 6 0 -1.974884 0.653869 -0.414255 12 1 0 -2.372295 1.249982 0.395151 13 1 0 -1.576092 1.250762 -1.223536 14 6 0 -1.967916 -0.673825 -0.414222 15 1 0 -1.562876 -1.266540 -1.223471 16 1 0 -2.359053 -1.274035 0.395212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079937 0.000000 3 H 1.081079 1.804559 0.000000 4 C 1.335757 2.127338 2.134043 0.000000 5 H 2.111884 2.478976 3.097120 1.094334 0.000000 6 C 2.491381 3.480934 2.799719 1.468150 2.162396 7 C 3.012453 4.091784 2.812057 2.491382 3.405474 8 H 4.091785 5.170682 3.850115 3.480934 4.289040 9 H 2.812058 3.850114 2.237026 2.799720 3.859040 10 H 3.405474 4.289041 3.859039 2.162396 2.369233 11 C 3.031134 3.492107 2.925454 3.304772 3.934372 12 H 3.122656 3.397409 2.789547 3.789033 4.489805 13 H 2.985523 3.249766 3.249239 3.099668 3.440687 14 C 3.631192 4.365562 3.394973 3.587431 4.315608 15 H 4.061170 4.855284 4.022935 3.647132 4.219190 16 H 4.165455 4.958826 3.663753 4.249743 5.112490 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 2.127337 1.079937 0.000000 9 H 2.134043 1.081079 1.804559 0.000000 10 H 1.094334 2.111883 2.478975 3.097120 0.000000 11 C 3.587958 3.631978 4.366663 3.395492 4.316321 12 H 4.250384 4.166511 4.960204 3.664701 5.113230 13 H 3.647704 4.061908 4.856200 4.023523 4.219851 14 C 3.304999 3.031453 3.492952 2.925179 3.935035 15 H 3.099631 2.985320 3.250042 3.248459 3.441230 16 H 3.789187 3.122928 3.398390 2.789051 4.490456 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125944 2.124276 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792790 2.5224951 1.8067503 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2646155857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000315 -0.000002 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729706472491E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-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=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-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 0.000751503 -0.000009443 0.000172764 2 1 0.000069506 -0.000001300 0.000020179 3 1 0.000062660 -0.000001876 0.000014808 4 6 0.000682280 0.000002047 0.000114407 5 1 0.000056378 0.000000727 0.000009986 6 6 0.000681956 0.000005234 0.000114342 7 6 0.000750077 0.000017626 0.000172311 8 1 0.000069338 0.000002046 0.000020137 9 1 0.000062491 0.000002575 0.000014737 10 1 0.000056384 -0.000000142 0.000010005 11 6 -0.001384569 0.000005775 -0.000285156 12 1 -0.000158109 -0.000007580 -0.000059450 13 1 -0.000078322 -0.000007979 0.000012757 14 6 -0.001384870 -0.000020722 -0.000285114 15 1 -0.000078466 0.000007085 0.000012748 16 1 -0.000158237 0.000005927 -0.000059462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384870 RMS 0.000360476 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 = 0.006561928 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79333 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739483 1.509593 0.658918 2 1 0 0.753993 2.588828 0.622591 3 1 0 0.193817 1.118620 1.506327 4 6 0 1.335413 0.741047 -0.256672 5 1 0 1.872419 1.194710 -1.095352 6 6 0 1.343337 -0.727104 -0.256937 7 6 0 0.755493 -1.502372 0.658214 8 1 0 0.781659 -2.581374 0.621500 9 1 0 0.205413 -1.117619 1.505617 10 1 0 1.885426 -1.174640 -1.095639 11 6 0 -1.995463 0.653736 -0.418275 12 1 0 -2.401811 1.249778 0.386771 13 1 0 -1.587499 1.250717 -1.222940 14 6 0 -1.988502 -0.673913 -0.418241 15 1 0 -1.574295 -1.266625 -1.222874 16 1 0 -2.388581 -1.274143 0.386833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079944 0.000000 3 H 1.081071 1.804522 0.000000 4 C 1.335702 2.127310 2.134003 0.000000 5 H 2.111908 2.479067 3.097132 1.094335 0.000000 6 C 2.491233 3.480848 2.799499 1.468172 2.162460 7 C 3.012007 4.091355 2.811472 2.491234 3.405402 8 H 4.091356 5.170276 3.849472 3.480849 4.289072 9 H 2.811472 3.849471 2.236269 2.799500 3.858861 10 H 3.405402 4.289073 3.858861 2.162460 2.369385 11 C 3.061498 3.519587 2.951806 3.335937 3.963785 12 H 3.163747 3.436243 2.829821 3.826182 4.524241 13 H 3.003873 3.267891 3.261815 3.120393 3.462722 14 C 3.656484 4.387493 3.417551 3.616162 4.342458 15 H 4.074567 4.867360 4.032884 3.664791 4.237247 16 H 4.196189 4.985369 3.694233 4.282899 5.142784 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 2.127310 1.079944 0.000000 9 H 2.134003 1.081071 1.804522 0.000000 10 H 1.094335 2.111908 2.479066 3.097132 0.000000 11 C 3.616675 3.657237 4.388562 3.418027 4.343164 12 H 4.283521 4.197210 4.986712 3.695131 5.143514 13 H 3.665343 4.075272 4.868243 4.033432 4.237896 14 C 3.336165 3.061798 3.520406 2.951502 3.964456 15 H 3.120368 3.003661 3.268149 3.261016 3.463281 16 H 3.826344 3.164007 3.437200 2.829308 4.524904 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124275 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799825 2.4777983 1.7838150 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9912953596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000340 -0.000002 -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) = 0.727829952510E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-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=9.68D-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 0.000608903 -0.000005647 0.000116071 2 1 0.000055746 -0.000000846 0.000013782 3 1 0.000047684 -0.000001167 0.000007691 4 6 0.000613085 0.000001197 0.000105508 5 1 0.000054705 0.000000576 0.000011663 6 6 0.000612878 0.000005331 0.000105530 7 6 0.000607668 0.000012303 0.000115654 8 1 0.000055613 0.000001451 0.000013753 9 1 0.000047524 0.000001700 0.000007606 10 1 0.000054737 -0.000000008 0.000011702 11 6 -0.001177545 0.000012065 -0.000218607 12 1 -0.000138818 -0.000011055 -0.000062589 13 1 -0.000062659 -0.000011442 0.000026708 14 6 -0.001177725 -0.000024782 -0.000218565 15 1 -0.000062825 0.000010715 0.000026692 16 1 -0.000138972 0.000009609 -0.000062599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177725 RMS 0.000305658 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 = 0.011452934 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05460 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749875 1.509466 0.660633 2 1 0 0.765229 2.588723 0.625074 3 1 0 0.202570 1.118372 1.506927 4 6 0 1.346311 0.741113 -0.254720 5 1 0 1.884455 1.194832 -1.092644 6 6 0 1.354234 -0.727055 -0.254984 7 6 0 0.765863 -1.502131 0.659921 8 1 0 0.792869 -2.581146 0.623978 9 1 0 0.214129 -1.117271 1.506198 10 1 0 1.897472 -1.174638 -1.092920 11 6 0 -2.015987 0.653606 -0.421842 12 1 0 -2.433393 1.249569 0.377634 13 1 0 -1.596843 1.250668 -1.220736 14 6 0 -2.009033 -0.674005 -0.421808 15 1 0 -1.583652 -1.266685 -1.220669 16 1 0 -2.420176 -1.274267 0.377697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079951 0.000000 3 H 1.081069 1.804489 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479144 3.097152 1.094338 0.000000 6 C 2.491110 3.480777 2.799332 1.468189 2.162512 7 C 3.011639 4.091002 2.811005 2.491111 3.405341 8 H 4.091002 5.169943 3.848959 3.480778 4.289098 9 H 2.811005 3.848958 2.235672 2.799332 3.858729 10 H 3.405340 4.289098 3.858729 2.162512 2.369506 11 C 3.090995 3.546248 2.976266 3.367587 3.994540 12 H 3.206374 3.476455 2.870682 3.865820 4.561636 13 H 3.018877 3.282802 3.270404 3.139266 3.484102 14 C 3.681141 4.408841 3.438578 3.645382 4.370563 15 H 4.085543 4.877313 4.039662 3.680896 4.254788 16 H 4.228292 5.013052 3.725410 4.318349 5.175732 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 2.127289 1.079951 0.000000 9 H 2.133980 1.081070 1.804490 0.000000 10 H 1.094338 2.111930 2.479144 3.097152 0.000000 11 C 3.645882 3.681861 4.409879 3.439006 4.371268 12 H 4.318953 4.229276 5.014362 3.726253 5.176456 13 H 3.681429 4.086215 4.878165 4.040165 4.255430 14 C 3.367819 3.091274 3.547042 2.975927 3.995223 15 H 3.139254 3.018654 3.283044 3.269579 3.484683 16 H 3.865992 3.206620 3.477390 2.870144 4.562316 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125870 2.124277 0.000000 15 H 2.124278 3.099705 2.517388 1.081850 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815899 2.4345070 1.7611565 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7249701721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000363 -0.000002 -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) = 0.726230659156E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.86D-08 Max=1.19D-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 0.000490340 -0.000003094 0.000069239 2 1 0.000044586 -0.000000535 0.000008748 3 1 0.000035308 -0.000000481 0.000001271 4 6 0.000550691 0.000001200 0.000097260 5 1 0.000052567 0.000000328 0.000013332 6 6 0.000550617 0.000004641 0.000097376 7 6 0.000489247 0.000008488 0.000068833 8 1 0.000044482 0.000001023 0.000008730 9 1 0.000035152 0.000000879 0.000001166 10 1 0.000052622 0.000000220 0.000013400 11 6 -0.001001194 0.000021205 -0.000162905 12 1 -0.000120251 -0.000016648 -0.000071038 13 1 -0.000051132 -0.000016973 0.000044261 14 6 -0.001001233 -0.000032023 -0.000162861 15 1 -0.000051347 0.000016370 0.000044243 16 1 -0.000120454 0.000015401 -0.000071055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001233 RMS 0.000259648 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 = 0.020482476 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31584 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759614 1.509376 0.661698 2 1 0 0.775716 2.588651 0.626798 3 1 0 0.209791 1.118194 1.506324 4 6 0 1.357739 0.741180 -0.252628 5 1 0 1.898004 1.194946 -1.089168 6 6 0 1.365661 -0.727000 -0.252888 7 6 0 0.775578 -1.501933 0.660978 8 1 0 0.803333 -2.580959 0.625698 9 1 0 0.221304 -1.117008 1.505570 10 1 0 1.911042 -1.174611 -1.089425 11 6 0 -2.036344 0.653479 -0.424885 12 1 0 -2.467431 1.249355 0.367431 13 1 0 -1.603485 1.250617 -1.216460 14 6 0 -2.029395 -0.674098 -0.424850 15 1 0 -1.590305 -1.266715 -1.216392 16 1 0 -2.454226 -1.274413 0.367495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079960 0.000000 3 H 1.081074 1.804462 0.000000 4 C 1.335616 2.127273 2.133972 0.000000 5 H 2.111949 2.479210 3.097181 1.094344 0.000000 6 C 2.491012 3.480722 2.799215 1.468202 2.162552 7 C 3.011351 4.090727 2.810656 2.491012 3.405291 8 H 4.090727 5.169684 3.848575 3.480723 4.289117 9 H 2.810656 3.848574 2.235232 2.799215 3.858642 10 H 3.405290 4.289117 3.858642 2.162551 2.369593 11 C 3.119391 3.571919 2.998441 3.399582 4.026605 12 H 3.250850 3.518378 2.912353 3.908278 4.602354 13 H 3.029632 3.293711 3.273997 3.155526 3.504244 14 C 3.704959 4.429464 3.457701 3.674963 4.399899 15 H 4.093412 4.884593 4.042439 3.694786 4.271330 16 H 4.262019 5.042125 3.757457 4.356403 5.211670 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.127273 1.079960 0.000000 9 H 2.133971 1.081074 1.804463 0.000000 10 H 1.094344 2.111949 2.479210 3.097181 0.000000 11 C 3.675452 3.705645 4.430472 3.458071 4.400611 12 H 4.356992 4.262964 5.043403 3.758235 5.212396 13 H 3.695304 4.094050 4.885417 4.042889 4.271975 14 C 3.399820 3.119648 3.572691 2.998056 4.027309 15 H 3.155530 3.029397 3.293939 3.273135 3.504859 16 H 3.908462 3.251081 3.519293 2.911778 4.603058 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124282 0.000000 15 H 2.124283 3.099751 2.517367 1.081912 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842337 2.3928187 1.7388886 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4675857897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000384 -0.000002 -0.000044 Rot= 1.000000 -0.000001 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) = 0.724859877144E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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=2.89D-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=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.58D-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 0.000392518 -0.000002520 0.000030194 2 1 0.000035519 -0.000000406 0.000004819 3 1 0.000025408 0.000000143 -0.000004786 4 6 0.000495174 0.000002204 0.000090101 5 1 0.000049982 -0.000000039 0.000015284 6 6 0.000495226 0.000003015 0.000090306 7 6 0.000391529 0.000006883 0.000029790 8 1 0.000035439 0.000000799 0.000004812 9 1 0.000025260 0.000000143 -0.000004925 10 1 0.000050052 0.000000565 0.000015392 11 6 -0.000852137 0.000034910 -0.000116328 12 1 -0.000100670 -0.000025491 -0.000086810 13 1 -0.000045027 -0.000025706 0.000067642 14 6 -0.000851991 -0.000044121 -0.000116280 15 1 -0.000045323 0.000025167 0.000067619 16 1 -0.000100957 0.000024454 -0.000086830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852137 RMS 0.000221676 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 = 0.036660136 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57705 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768584 1.509314 0.662049 2 1 0 0.785370 2.588607 0.627732 3 1 0 0.215264 1.118069 1.504374 4 6 0 1.369642 0.741248 -0.250414 5 1 0 1.913088 1.195054 -1.084880 6 6 0 1.377568 -0.726942 -0.250668 7 6 0 0.784523 -1.501772 0.661318 8 1 0 0.812968 -2.580809 0.626630 9 1 0 0.226722 -1.116817 1.503587 10 1 0 1.926159 -1.174562 -1.085110 11 6 0 -2.056371 0.653357 -0.427323 12 1 0 -2.504286 1.249136 0.355773 13 1 0 -1.606716 1.250565 -1.209551 14 6 0 -2.049429 -0.674192 -0.427288 15 1 0 -1.593549 -1.266708 -1.209482 16 1 0 -2.491093 -1.274583 0.355838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081086 1.804440 0.000000 4 C 1.335584 2.127263 2.133978 0.000000 5 H 2.111968 2.479270 3.097220 1.094352 0.000000 6 C 2.490935 3.480682 2.799141 1.468211 2.162581 7 C 3.011129 4.090517 2.810403 2.490935 3.405251 8 H 4.090517 5.169489 3.848296 3.480683 4.289134 9 H 2.810403 3.848295 2.234916 2.799141 3.858593 10 H 3.405251 4.289134 3.858594 2.162581 2.369652 11 C 3.146389 3.596363 3.017904 3.431703 4.059855 12 H 3.297450 3.562300 2.955067 3.953825 4.646677 13 H 3.035109 3.299703 3.271477 3.168289 3.522449 14 C 3.727674 4.449158 3.474530 3.704700 4.430356 15 H 4.097389 4.888564 4.040295 3.705698 4.286292 16 H 4.297597 5.072807 3.790552 4.397315 5.250865 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 2.127263 1.079969 0.000000 9 H 2.133978 1.081087 1.804441 0.000000 10 H 1.094353 2.111968 2.479269 3.097220 0.000000 11 C 3.705182 3.728324 4.450141 3.474830 4.431086 12 H 4.397892 4.298502 5.074054 3.791255 5.251600 13 H 3.706204 4.097992 4.889362 4.040682 4.286950 14 C 3.431951 3.146623 3.597117 3.017458 4.060591 15 H 3.168313 3.034860 3.299924 3.270565 3.523110 16 H 3.954023 3.297664 3.563197 2.954443 4.647413 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125858 2.124293 0.000000 15 H 2.124294 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880813 2.3530021 1.7171697 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217719707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000401 -0.000002 -0.000046 Rot= 1.000000 -0.000001 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) = 0.723673284591E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=4.89D-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=1.25D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-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 0.000312799 -0.000004024 -0.000002893 2 1 0.000028180 -0.000000452 0.000001749 3 1 0.000017863 0.000000766 -0.000010789 4 6 0.000446356 0.000004376 0.000084532 5 1 0.000046949 -0.000000565 0.000017772 6 6 0.000446553 0.000000275 0.000084850 7 6 0.000311859 0.000007563 -0.000003322 8 1 0.000028120 0.000000771 0.000001754 9 1 0.000017728 -0.000000570 -0.000010979 10 1 0.000047024 0.000001068 0.000017934 11 6 -0.000727480 0.000055353 -0.000077429 12 1 -0.000077676 -0.000039028 -0.000112369 13 1 -0.000046333 -0.000039087 0.000099495 14 6 -0.000727088 -0.000063218 -0.000077378 15 1 -0.000046758 0.000038536 0.000099466 16 1 -0.000078096 0.000038236 -0.000112393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727480 RMS 0.000191494 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 = 0.064400713 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83822 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776664 1.509273 0.661633 2 1 0 0.794092 2.588582 0.627853 3 1 0 0.218822 1.117979 1.500973 4 6 0 1.381921 0.741316 -0.248105 5 1 0 1.929640 1.195158 -1.079769 6 6 0 1.389855 -0.726881 -0.248351 7 6 0 0.792577 -1.501642 0.660891 8 1 0 0.821676 -2.580688 0.626753 9 1 0 0.230209 -1.116682 1.500141 10 1 0 1.942760 -1.174496 -1.079958 11 6 0 -2.075858 0.653239 -0.429082 12 1 0 -2.544176 1.248912 0.342203 13 1 0 -1.605876 1.250512 -1.199396 14 6 0 -2.068921 -0.674286 -0.429046 15 1 0 -1.592719 -1.266657 -1.199326 16 1 0 -2.530993 -1.274778 0.342269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081106 1.804425 0.000000 4 C 1.335559 2.127260 2.133998 0.000000 5 H 2.111989 2.479328 3.097270 1.094364 0.000000 6 C 2.490875 3.480655 2.799100 1.468218 2.162604 7 C 3.010957 4.090358 2.810222 2.490876 3.405222 8 H 4.090357 5.169344 3.848094 3.480655 4.289150 9 H 2.810222 3.848094 2.234690 2.799100 3.858575 10 H 3.405222 4.289150 3.858576 2.162604 2.369690 11 C 3.171646 3.619292 3.034247 3.463632 4.094030 12 H 3.346312 3.608371 2.999008 4.002543 4.694669 13 H 3.034284 3.299866 3.261761 3.176659 3.537972 14 C 3.748982 4.467683 3.488690 3.734298 4.461698 15 H 4.096698 4.888591 4.032343 3.712851 4.299051 16 H 4.335151 5.105223 3.824836 4.441179 5.293394 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 2.127260 1.079978 0.000000 9 H 2.133998 1.081107 1.804426 0.000000 10 H 1.094364 2.111990 2.479328 3.097270 0.000000 11 C 3.734777 3.749596 4.468644 3.488906 4.462460 12 H 4.441746 4.336015 5.106443 3.825449 5.294152 13 H 3.713350 4.097266 4.889368 4.032656 4.299738 14 C 3.463893 3.171853 3.620032 3.033723 4.094812 15 H 3.176706 3.034018 3.300083 3.260780 3.538695 16 H 4.002758 3.346506 3.609255 2.998316 4.695450 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.124312 3.099947 2.517203 1.082129 0.000000 16 H 2.125884 2.523725 3.099946 1.081216 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932984 2.3153895 1.6961990 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9907247531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000415 -0.000002 -0.000046 Rot= 1.000000 -0.000001 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) = 0.722630202989E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.48D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.25D-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 0.000248985 -0.000007405 -0.000031414 2 1 0.000022294 -0.000000642 -0.000000667 3 1 0.000012516 0.000001447 -0.000016901 4 6 0.000403982 0.000007734 0.000080893 5 1 0.000043495 -0.000001271 0.000020925 6 6 0.000404333 -0.000003606 0.000081346 7 6 0.000248054 0.000010312 -0.000031892 8 1 0.000022250 0.000000905 -0.000000647 9 1 0.000012404 -0.000001325 -0.000017170 10 1 0.000043565 0.000001757 0.000021168 11 6 -0.000624724 0.000084623 -0.000045061 12 1 -0.000048389 -0.000058644 -0.000149770 13 1 -0.000057568 -0.000058523 0.000142017 14 6 -0.000624001 -0.000091378 -0.000045009 15 1 -0.000058188 0.000057854 0.000141981 16 1 -0.000049008 0.000058162 -0.000149800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624724 RMS 0.000169659 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 = 0.106082687 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09936 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783758 1.509247 0.660432 2 1 0 0.801799 2.588572 0.627162 3 1 0 0.220398 1.117912 1.496097 4 6 0 1.394422 0.741385 -0.245737 5 1 0 1.947462 1.195261 -1.073870 6 6 0 1.402370 -0.726817 -0.245969 7 6 0 0.799641 -1.501536 0.659676 8 1 0 0.829375 -2.580591 0.626069 9 1 0 0.231696 -1.116588 1.495205 10 1 0 1.960655 -1.174415 -1.074002 11 6 0 -2.094566 0.653128 -0.430112 12 1 0 -2.587030 1.248682 0.326254 13 1 0 -1.600537 1.250458 -1.185424 14 6 0 -2.087635 -0.674377 -0.430075 15 1 0 -1.587393 -1.266557 -1.185353 16 1 0 -2.573857 -1.275000 0.326320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081134 1.804415 0.000000 4 C 1.335539 2.127264 2.134031 0.000000 5 H 2.112013 2.479389 3.097331 1.094377 0.000000 6 C 2.490829 3.480639 2.799085 1.468224 2.162621 7 C 3.010825 4.090237 2.810094 2.490830 3.405201 8 H 4.090237 5.169236 3.847951 3.480639 4.289170 9 H 2.810094 3.847951 2.234529 2.799085 3.858582 10 H 3.405200 4.289169 3.858583 2.162622 2.369713 11 C 3.194836 3.640426 3.047190 3.494971 4.128720 12 H 3.397320 3.656503 3.044222 4.054193 4.746032 13 H 3.026387 3.293514 3.244060 3.179929 3.550182 14 C 3.768596 4.484798 3.499922 3.763387 4.493554 15 H 4.090766 4.884206 4.017957 3.715633 4.309081 16 H 4.374613 5.139333 3.860346 4.487795 5.339013 6 7 8 9 10 6 C 0.000000 7 C 1.335540 0.000000 8 H 2.127264 1.079988 0.000000 9 H 2.134031 1.081136 1.804417 0.000000 10 H 1.094378 2.112014 2.479389 3.097333 0.000000 11 C 3.763871 3.769171 4.485742 3.500033 4.494366 12 H 4.488358 4.375433 5.140530 3.860851 5.339808 13 H 3.716133 4.091298 4.884968 4.018178 4.309816 14 C 3.495252 3.195014 3.641159 3.046564 4.129568 15 H 3.180007 3.026100 3.293737 3.242987 3.550990 16 H 4.054431 3.397490 3.657377 3.043438 4.746875 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124337 3.100107 2.517050 1.082297 0.000000 16 H 2.125932 2.523717 3.100106 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000035 2.2803191 1.6761911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777401339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000422 -0.000002 -0.000045 Rot= 1.000000 -0.000001 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) = 0.721693563855E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.43D-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 0.000199131 -0.000012183 -0.000056118 2 1 0.000017648 -0.000000935 -0.000002576 3 1 0.000009106 0.000002191 -0.000023019 4 6 0.000367749 0.000012055 0.000079148 5 1 0.000039735 -0.000002125 0.000024622 6 6 0.000368265 -0.000008411 0.000079762 7 6 0.000198179 0.000014632 -0.000056665 8 1 0.000017616 0.000001156 -0.000002537 9 1 0.000009028 -0.000002131 -0.000023403 10 1 0.000039787 0.000002601 0.000024982 11 6 -0.000541577 0.000123413 -0.000018378 12 1 -0.000010358 -0.000084778 -0.000198819 13 1 -0.000080874 -0.000084477 0.000195115 14 6 -0.000540435 -0.000129267 -0.000018328 15 1 -0.000081755 0.000083562 0.000195069 16 1 -0.000011244 0.000084695 -0.000198856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541577 RMS 0.000157504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169558143 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36047 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789832 1.509231 0.658485 2 1 0 0.808465 2.588571 0.625708 3 1 0 0.220090 1.117860 1.489839 4 6 0 1.406959 0.741454 -0.243346 5 1 0 1.966233 1.195364 -1.067283 6 6 0 1.414929 -0.726754 -0.243559 7 6 0 0.805683 -1.501451 0.657713 8 1 0 0.836040 -2.580516 0.624627 9 1 0 0.231274 -1.116531 1.488869 10 1 0 1.979525 -1.174323 -1.067337 11 6 0 -2.112292 0.653023 -0.430417 12 1 0 -2.632392 1.248450 0.307532 13 1 0 -1.590737 1.250401 -1.167249 14 6 0 -2.105366 -0.674463 -0.430381 15 1 0 -1.577604 -1.266408 -1.167179 16 1 0 -2.619229 -1.275245 0.307598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081169 1.804411 0.000000 4 C 1.335525 2.127274 2.134074 0.000000 5 H 2.112039 2.479450 3.097402 1.094392 0.000000 6 C 2.490794 3.480633 2.799091 1.468229 2.162635 7 C 3.010724 4.090148 2.810008 2.490795 3.405187 8 H 4.090148 5.169161 3.847853 3.480633 4.289191 9 H 2.810009 3.847854 2.234419 2.799091 3.858608 10 H 3.405186 4.289191 3.858609 2.162636 2.369724 11 C 3.215762 3.659586 3.056708 3.525329 4.163424 12 H 3.450042 3.706299 3.090559 4.108146 4.800030 13 H 3.011213 3.280482 3.218194 3.177862 3.558800 14 C 3.786334 4.500348 3.508193 3.791601 4.525464 15 H 4.079458 4.875308 3.997022 3.713838 4.316142 16 H 4.415668 5.174877 3.896970 4.536607 5.387084 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 2.127274 1.079999 0.000000 9 H 2.134074 1.081171 1.804413 0.000000 10 H 1.094393 2.112040 2.479451 3.097404 0.000000 11 C 3.792095 3.786867 4.501283 3.508173 4.526348 12 H 4.537173 4.416440 5.176055 3.897341 5.387938 13 H 3.714346 4.079951 4.876063 3.997130 4.316948 14 C 3.525637 3.215908 3.660321 3.055950 4.164362 15 H 3.177980 3.010902 3.280720 3.217000 3.559722 16 H 4.108412 3.450185 3.707172 3.089653 4.800955 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100299 1.081483 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082196 2.2480204 1.6573188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5853019262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000422 -0.000002 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720830882231E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.38D-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 0.000161384 -0.000017528 -0.000076984 2 1 0.000014062 -0.000001259 -0.000004077 3 1 0.000007225 0.000002926 -0.000028696 4 6 0.000337284 0.000016740 0.000078762 5 1 0.000035912 -0.000003021 0.000028427 6 6 0.000337999 -0.000013549 0.000079593 7 6 0.000160373 0.000019674 -0.000077639 8 1 0.000014045 0.000001453 -0.000004010 9 1 0.000007191 -0.000002922 -0.000029238 10 1 0.000035934 0.000003500 0.000028947 11 6 -0.000475793 0.000169415 0.000003173 12 1 0.000036862 -0.000115846 -0.000255124 13 1 -0.000116385 -0.000115388 0.000254443 14 6 -0.000474170 -0.000174552 0.000003213 15 1 -0.000117579 0.000114098 0.000254381 16 1 0.000035657 0.000116259 -0.000255171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475793 RMS 0.000155806 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 = 0.248282565 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62159 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794957 1.509223 0.655892 2 1 0 0.814157 2.588580 0.623592 3 1 0 0.218185 1.117822 1.482423 4 6 0 1.419359 0.741521 -0.240964 5 1 0 1.985558 1.195464 -1.060161 6 6 0 1.427360 -0.726691 -0.241151 7 6 0 0.810772 -1.501384 0.655100 8 1 0 0.841743 -2.580459 0.622532 9 1 0 0.229224 -1.116503 1.481349 10 1 0 1.998987 -1.174225 -1.060106 11 6 0 -2.128944 0.652925 -0.430069 12 1 0 -2.679451 1.248218 0.285818 13 1 0 -1.577094 1.250339 -1.144796 14 6 0 -2.122025 -0.674546 -0.430034 15 1 0 -1.563974 -1.266212 -1.144729 16 1 0 -2.666299 -1.275508 0.285882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080010 0.000000 3 H 1.081209 1.804411 0.000000 4 C 1.335514 2.127288 2.134124 0.000000 5 H 2.112064 2.479511 3.097477 1.094408 0.000000 6 C 2.490769 3.480635 2.799114 1.468234 2.162647 7 C 3.010649 4.090087 2.809958 2.490770 3.405178 8 H 4.090086 5.169112 3.847794 3.480635 4.289215 9 H 2.809960 3.847796 2.234353 2.799114 3.858649 10 H 3.405177 4.289214 3.858651 2.162647 2.369727 11 C 3.234464 3.676793 3.063132 3.554443 4.197677 12 H 3.503796 3.757121 3.137700 4.163470 4.855589 13 H 2.989335 3.261314 3.184787 3.170889 3.564079 14 C 3.802218 4.514341 3.513781 3.818689 4.556998 15 H 4.063229 4.862292 3.970093 3.707837 4.320437 16 H 4.457794 5.211410 3.934462 4.586783 5.436663 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 2.127287 1.080010 0.000000 9 H 2.134125 1.081211 1.804414 0.000000 10 H 1.094409 2.112066 2.479512 3.097480 0.000000 11 C 3.819205 3.802706 4.515277 3.513595 4.557986 12 H 4.587358 4.458513 5.212576 3.934666 5.437603 13 H 3.708364 4.063682 4.863047 3.970058 4.321346 14 C 3.554789 3.234575 3.677543 3.062202 4.198738 15 H 3.171059 2.988998 3.261584 3.183435 3.565152 16 H 4.163773 3.503907 3.758003 3.136635 4.856628 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124385 0.000000 15 H 2.124386 3.100502 2.516585 1.082718 0.000000 16 H 2.126074 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178455 2.2184851 1.6396426 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140130762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000416 -0.000002 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720016090667E-01 A.U. after 11 cycles NFock= 10 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=1.22D-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=4.91D-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=9.34D-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 0.000133931 -0.000022404 -0.000093406 2 1 0.000011392 -0.000001543 -0.000005222 3 1 0.000006377 0.000003539 -0.000033265 4 6 0.000312089 0.000020973 0.000078898 5 1 0.000032335 -0.000003803 0.000031692 6 6 0.000313013 -0.000018225 0.000080002 7 6 0.000132852 0.000024395 -0.000094200 8 1 0.000011380 0.000001723 -0.000005126 9 1 0.000006418 -0.000003594 -0.000034014 10 1 0.000032303 0.000004307 0.000032422 11 6 -0.000425077 0.000217010 0.000019852 12 1 0.000090516 -0.000148051 -0.000310161 13 1 -0.000161009 -0.000147432 0.000311486 14 6 -0.000422980 -0.000221591 0.000019873 15 1 -0.000162523 0.000145661 0.000311397 16 1 0.000088984 0.000149036 -0.000310228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425077 RMS 0.000162563 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 = 0.333111759 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88276 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799308 1.509223 0.652805 2 1 0 0.819046 2.588596 0.620960 3 1 0 0.215124 1.117800 1.474158 4 6 0 1.431512 0.741588 -0.238611 5 1 0 2.005065 1.195562 -1.052678 6 6 0 1.439554 -0.726630 -0.238763 7 6 0 0.815082 -1.501334 0.651990 8 1 0 0.846654 -2.580419 0.619929 9 1 0 0.225984 -1.116504 1.472952 10 1 0 2.018670 -1.174122 -1.052482 11 6 0 -2.144598 0.652833 -0.429201 12 1 0 -2.727228 1.247990 0.261119 13 1 0 -1.560739 1.250268 -1.118349 14 6 0 -2.137685 -0.674623 -0.429169 15 1 0 -1.547634 -1.265978 -1.118290 16 1 0 -2.714088 -1.275783 0.261177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081250 1.804414 0.000000 4 C 1.335504 2.127303 2.134177 0.000000 5 H 2.112086 2.479566 3.097553 1.094423 0.000000 6 C 2.490752 3.480643 2.799151 1.468240 2.162656 7 C 3.010598 4.090050 2.809942 2.490753 3.405172 8 H 4.090048 5.169089 3.847774 3.480643 4.289238 9 H 2.809944 3.847776 2.234331 2.799152 3.858703 10 H 3.405172 4.289238 3.858705 2.162657 2.369724 11 C 3.251265 3.692318 3.067125 3.582285 4.231192 12 H 3.557825 3.808251 3.185254 4.219158 4.911559 13 H 2.962072 3.237236 3.145207 3.160104 3.566829 14 C 3.816514 4.526989 3.517263 3.844624 4.587890 15 H 4.043100 4.846020 3.938337 3.698576 4.322633 16 H 4.500398 5.248420 3.972511 4.637410 5.486727 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 2.127303 1.080023 0.000000 9 H 2.134179 1.081253 1.804418 0.000000 10 H 1.094424 2.112088 2.479567 3.097557 0.000000 11 C 3.845170 3.816951 4.527933 3.516873 4.589014 12 H 4.638004 4.501058 5.249580 3.972509 5.487780 13 H 3.699129 4.043506 4.846784 3.938126 4.323676 14 C 3.582681 3.251337 3.693094 3.065983 4.232412 15 H 3.160342 2.961707 3.237557 3.143660 3.568094 16 H 4.219509 3.557900 3.809155 3.183990 4.912742 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082934 1.806554 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124393 3.100685 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286623 2.1913998 1.6230672 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619570373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000406 -0.000002 -0.000035 Rot= 1.000000 -0.000002 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) = 0.719231519755E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.31D-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=1.56D-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 0.000115214 -0.000025972 -0.000104566 2 1 0.000009521 -0.000001730 -0.000006020 3 1 0.000006155 0.000003935 -0.000036163 4 6 0.000291327 0.000024079 0.000078732 5 1 0.000029219 -0.000004351 0.000033864 6 6 0.000292470 -0.000021735 0.000080146 7 6 0.000114064 0.000027908 -0.000105515 8 1 0.000009520 0.000001903 -0.000005889 9 1 0.000006265 -0.000004043 -0.000037133 10 1 0.000029136 0.000004888 0.000034824 11 6 -0.000387147 0.000259191 0.000031707 12 1 0.000145221 -0.000176669 -0.000354336 13 1 -0.000208957 -0.000175819 0.000356613 14 6 -0.000384667 -0.000263352 0.000031695 15 1 -0.000210743 0.000173515 0.000356478 16 1 0.000143405 0.000178253 -0.000354436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387147 RMS 0.000173001 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 = 0.420157526 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799257 1.509221 0.652858 2 1 0 0.818969 2.588595 0.621001 3 1 0 0.215403 1.117799 1.474398 4 6 0 1.431146 0.741587 -0.238736 5 1 0 2.004395 1.195561 -1.052968 6 6 0 1.439188 -0.726632 -0.238888 7 6 0 0.815033 -1.501332 0.652042 8 1 0 0.846576 -2.580418 0.619970 9 1 0 0.226270 -1.116501 1.473194 10 1 0 2.017994 -1.174128 -1.052775 11 6 0 -2.144208 0.652835 -0.429137 12 1 0 -2.727800 1.247978 0.259171 13 1 0 -1.559388 1.250254 -1.116287 14 6 0 -2.137295 -0.674621 -0.429105 15 1 0 -1.546284 -1.265950 -1.116228 16 1 0 -2.714661 -1.275777 0.259229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081214 1.804388 0.000000 4 C 1.335472 2.127286 2.134102 0.000000 5 H 2.112009 2.479507 3.097437 1.094387 0.000000 6 C 2.490735 3.480634 2.799093 1.468241 2.162641 7 C 3.010594 4.090046 2.809924 2.490736 3.405125 8 H 4.090045 5.169086 3.847757 3.480634 4.289206 9 H 2.809925 3.847760 2.234327 2.799093 3.858608 10 H 3.405123 4.289204 3.858610 2.162640 2.369728 11 C 3.250861 3.691933 3.067149 3.581521 4.230204 12 H 3.558563 3.808904 3.186875 4.219145 4.911022 13 H 2.959754 3.235105 3.143100 3.157869 3.564765 14 C 3.816169 4.526676 3.517284 3.843912 4.586980 15 H 4.041386 4.844574 3.936641 3.696659 4.320921 16 H 4.500975 5.248884 3.973804 4.637396 5.486243 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 2.127286 1.080024 0.000000 9 H 2.134102 1.081215 1.804390 0.000000 10 H 1.094387 2.112009 2.479506 3.097438 0.000000 11 C 3.844457 3.816607 4.527620 3.516899 4.588099 12 H 4.637989 4.501635 5.250043 3.973807 5.487292 13 H 3.697210 4.041792 4.845338 3.936434 4.321959 14 C 3.581915 3.250933 3.692709 3.066013 4.231418 15 H 3.158105 2.959392 3.235426 3.141558 3.566025 16 H 4.219495 3.558639 3.809807 3.185616 4.912200 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082173 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099603 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288684 2.1921765 1.6234627 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732638543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.719216672018E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.000104462 0.000000081 -0.000083399 2 1 0.000009869 0.000000044 -0.000006071 3 1 -0.000007120 -0.000000006 -0.000018302 4 6 0.000305908 0.000001726 0.000059028 5 1 0.000041535 0.000000193 0.000016204 6 6 0.000307102 0.000001478 0.000060051 7 6 0.000103374 0.000001144 -0.000084052 8 1 0.000009929 0.000000070 -0.000005997 9 1 -0.000007538 -0.000000049 -0.000018619 10 1 0.000041954 0.000000234 0.000016546 11 6 -0.000388999 -0.000001783 0.000027783 12 1 -0.000103233 -0.000000903 -0.000059037 13 1 0.000037625 -0.000000581 0.000063644 14 6 -0.000389186 -0.000002423 0.000027656 15 1 0.000037583 0.000000959 0.000063621 16 1 -0.000103267 -0.000000185 -0.000059057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389186 RMS 0.000109852 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 = 0.0007625764 Magnitude of analytic gradient = 0.0007610790 Magnitude of difference = 0.0000048465 Angle between gradients (degrees)= 0.3467 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 = 0.692988596 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14397 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803161 1.509231 0.649397 2 1 0 0.823397 2.588622 0.617973 3 1 0 0.211452 1.117798 1.465397 4 6 0 1.443402 0.741653 -0.236300 5 1 0 2.024470 1.195658 -1.045024 6 6 0 1.451498 -0.726571 -0.236406 7 6 0 0.818889 -1.501296 0.648554 8 1 0 0.851040 -2.580393 0.616983 9 1 0 0.222094 -1.116531 1.464025 10 1 0 2.038297 -1.174019 -1.044648 11 6 0 -2.159510 0.652745 -0.427970 12 1 0 -2.774737 1.247769 0.233709 13 1 0 -1.543176 1.250189 -1.088510 14 6 0 -2.152605 -0.674696 -0.427945 15 1 0 -1.530091 -1.265722 -1.088465 16 1 0 -2.761613 -1.276064 0.233753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080037 0.000000 3 H 1.081293 1.804418 0.000000 4 C 1.335494 2.127318 2.134234 0.000000 5 H 2.112105 2.479613 3.097629 1.094437 0.000000 6 C 2.490743 3.480657 2.799204 1.468246 2.162665 7 C 3.010569 4.090035 2.809959 2.490744 3.405171 8 H 4.090033 5.169089 3.847791 3.480657 4.289261 9 H 2.809962 3.847795 2.234355 2.799205 3.858769 10 H 3.405170 4.289260 3.858771 2.162666 2.369717 11 C 3.266758 3.706663 3.069621 3.609101 4.263941 12 H 3.611442 3.859031 3.232843 4.274314 4.966916 13 H 2.931334 3.210008 3.101401 3.147144 3.568327 14 C 3.829720 4.538698 3.519453 3.869630 4.618112 15 H 4.020522 4.827712 3.903377 3.687465 4.323792 16 H 4.542933 5.285425 4.010816 4.687673 5.536358 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 2.127317 1.080037 0.000000 9 H 2.134237 1.081296 1.804424 0.000000 10 H 1.094440 2.112108 2.479614 3.097634 0.000000 11 C 3.870218 3.830099 4.539660 3.518809 4.619409 12 H 4.688293 4.543524 5.286585 4.010560 5.537558 13 H 3.688053 4.020872 4.828492 3.902945 4.325004 14 C 3.609562 3.266787 3.707484 3.068219 4.265361 15 H 3.147469 2.930945 3.210405 3.099616 3.569835 16 H 4.274728 3.611480 3.859974 3.231336 4.968286 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.124367 3.100794 2.515945 1.083107 0.000000 16 H 2.126196 2.523867 3.100794 1.081840 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403609 2.1661601 1.6073400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247587769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000408 -0.000002 -0.000039 Rot= 1.000000 -0.000001 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) = 0.718468295213E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-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 0.000104132 -0.000028180 -0.000110072 2 1 0.000008349 -0.000001828 -0.000006464 3 1 0.000006469 0.000004115 -0.000037322 4 6 0.000273588 0.000026036 0.000077964 5 1 0.000026438 -0.000004656 0.000034838 6 6 0.000274964 -0.000024097 0.000079750 7 6 0.000102913 0.000030169 -0.000111202 8 1 0.000008359 0.000002008 -0.000006290 9 1 0.000006663 -0.000004284 -0.000038553 10 1 0.000026294 0.000005246 0.000036071 11 6 -0.000359691 0.000283445 0.000038572 12 1 0.000187451 -0.000193136 -0.000372651 13 1 -0.000246223 -0.000191904 0.000374936 14 6 -0.000357070 -0.000287298 0.000038503 15 1 -0.000248131 0.000189145 0.000374726 16 1 0.000185496 0.000195218 -0.000372808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374936 RMS 0.000179135 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 = 0.462220160 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803116 1.509229 0.649473 2 1 0 0.823323 2.588620 0.618035 3 1 0 0.211812 1.117798 1.465716 4 6 0 1.442962 0.741652 -0.236458 5 1 0 2.023653 1.195656 -1.045400 6 6 0 1.451056 -0.726574 -0.236565 7 6 0 0.818846 -1.501294 0.648630 8 1 0 0.850964 -2.580392 0.617043 9 1 0 0.222463 -1.116527 1.464348 10 1 0 2.037472 -1.174025 -1.045029 11 6 0 -2.159055 0.652748 -0.427898 12 1 0 -2.775230 1.247755 0.231534 13 1 0 -1.541783 1.250173 -1.086213 14 6 0 -2.152151 -0.674695 -0.427873 15 1 0 -1.528698 -1.265692 -1.086169 16 1 0 -2.762106 -1.276055 0.231578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081254 1.804391 0.000000 4 C 1.335460 2.127299 2.134154 0.000000 5 H 2.112021 2.479547 3.097504 1.094399 0.000000 6 C 2.490724 3.480646 2.799141 1.468248 2.162649 7 C 3.010564 4.090031 2.809940 2.490725 3.405120 8 H 4.090029 5.169086 3.847775 3.480647 4.289226 9 H 2.809942 3.847778 2.234351 2.799141 3.858667 10 H 3.405117 4.289223 3.858669 2.162648 2.369722 11 C 3.266304 3.706233 3.069700 3.608197 4.262759 12 H 3.612146 3.859649 3.234581 4.274143 4.966141 13 H 2.928867 3.207745 3.099187 3.144738 3.566086 14 C 3.829334 4.538347 3.519521 3.868787 4.617022 15 H 4.018705 4.826182 3.901604 3.685404 4.321932 16 H 4.543484 5.285864 4.012208 4.687515 5.535659 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 2.127299 1.080038 0.000000 9 H 2.134153 1.081256 1.804395 0.000000 10 H 1.094399 2.112021 2.479547 3.097505 0.000000 11 C 3.869373 3.829714 4.539308 3.518886 4.618311 12 H 4.688133 4.544076 5.287023 4.011960 5.536852 13 H 3.685989 4.019057 4.826961 3.901179 4.323135 14 C 3.608655 3.266336 3.707052 3.068307 4.264171 15 H 3.145062 2.928481 3.208141 3.097411 3.567585 16 H 4.274555 3.612185 3.860590 3.233083 4.967503 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082276 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123931 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099611 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405430 2.1670415 1.6077995 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373492047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.718450799195E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000091985 0.000000254 -0.000086524 2 1 0.000008689 0.000000059 -0.000006447 3 1 -0.000007648 0.000000045 -0.000018432 4 6 0.000289997 0.000001680 0.000056445 5 1 0.000039790 0.000000174 0.000015943 6 6 0.000291486 0.000001347 0.000057727 7 6 0.000090793 0.000000839 -0.000087268 8 1 0.000008775 0.000000042 -0.000006349 9 1 -0.000008140 -0.000000105 -0.000018815 10 1 0.000040299 0.000000234 0.000016367 11 6 -0.000361775 -0.000001437 0.000033415 12 1 -0.000098756 -0.000001022 -0.000063298 13 1 0.000037692 -0.000000735 0.000068722 14 6 -0.000362024 -0.000002472 0.000033172 15 1 0.000037637 0.000001117 0.000068679 16 1 -0.000098800 -0.000000020 -0.000063337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362024 RMS 0.000103698 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 = 0.0007206488 Magnitude of analytic gradient = 0.0007184394 Magnitude of difference = 0.0000063885 Angle between gradients (degrees)= 0.4773 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 = 0.765796864 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40521 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806792 1.509248 0.645844 2 1 0 0.827476 2.588656 0.614794 3 1 0 0.207674 1.117818 1.456473 4 6 0 1.455064 0.741718 -0.234020 5 1 0 2.043583 1.195750 -1.037340 6 6 0 1.463229 -0.726514 -0.234066 7 6 0 0.822468 -1.501269 0.644968 8 1 0 0.855169 -2.580379 0.613859 9 1 0 0.218049 -1.116581 1.454895 10 1 0 2.057689 -1.173916 -1.036735 11 6 0 -2.173989 0.652660 -0.426562 12 1 0 -2.821352 1.247554 0.203935 13 1 0 -1.525662 1.250102 -1.056010 14 6 0 -2.167097 -0.674767 -0.426550 15 1 0 -1.512605 -1.265456 -1.055993 16 1 0 -2.808251 -1.276342 0.203954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081333 1.804424 0.000000 4 C 1.335484 2.127330 2.134292 0.000000 5 H 2.112118 2.479647 3.097699 1.094451 0.000000 6 C 2.490739 3.480675 2.799269 1.468254 2.162674 7 C 3.010558 4.090040 2.810006 2.490740 3.405172 8 H 4.090038 5.169109 3.847845 3.480675 4.289281 9 H 2.810010 3.847850 2.234423 2.799270 3.858845 10 H 3.405170 4.289280 3.858846 2.162675 2.369708 11 C 3.281593 3.720389 3.071565 3.635248 4.296034 12 H 3.664314 3.909131 3.280347 4.328441 5.021059 13 H 2.898932 3.181284 3.055245 3.133505 3.569708 14 C 3.842391 4.549922 3.521175 3.894040 4.647765 15 H 3.996853 4.808501 3.866761 3.675792 4.324853 16 H 4.585118 5.322171 4.049272 4.737112 5.585010 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 2.127329 1.080053 0.000000 9 H 2.134295 1.081337 1.804430 0.000000 10 H 1.094454 2.112121 2.479648 3.097706 0.000000 11 C 3.894680 3.842700 4.550913 3.520218 4.649278 12 H 4.737766 4.585626 5.323336 4.048702 5.586396 13 H 3.676421 3.997135 4.809304 3.866052 4.326274 14 C 3.635794 3.281578 3.721276 3.069846 4.297708 15 H 3.133945 2.898524 3.181789 3.053176 3.571520 16 H 4.328939 3.664315 3.910138 3.278547 5.022666 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126236 2.124330 0.000000 15 H 2.124330 3.100879 2.515591 1.083268 0.000000 16 H 2.126237 2.523929 3.100880 1.081899 1.807286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526086 2.1420996 1.5921655 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968877414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000403 -0.000002 -0.000040 Rot= 1.000000 -0.000001 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) = 0.717728608813E-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=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.84D-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=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-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 0.000099365 -0.000028339 -0.000109085 2 1 0.000007783 -0.000001787 -0.000006527 3 1 0.000006968 0.000004004 -0.000036284 4 6 0.000258066 0.000026225 0.000075788 5 1 0.000024181 -0.000004618 0.000034142 6 6 0.000259695 -0.000024677 0.000077999 7 6 0.000098084 0.000030461 -0.000110404 8 1 0.000007809 0.000001977 -0.000006303 9 1 0.000007240 -0.000004232 -0.000037790 10 1 0.000023980 0.000005271 0.000035673 11 6 -0.000340758 0.000301402 0.000040407 12 1 0.000227727 -0.000205495 -0.000379694 13 1 -0.000282877 -0.000203746 0.000381045 14 6 -0.000338135 -0.000305039 0.000040251 15 1 -0.000284833 0.000200490 0.000380723 16 1 0.000225705 0.000208104 -0.000379942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381045 RMS 0.000184090 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 = 0.511774180 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806750 1.509245 0.645942 2 1 0 0.827403 2.588655 0.614874 3 1 0 0.208096 1.117819 1.456866 4 6 0 1.454564 0.741716 -0.234205 5 1 0 2.042650 1.195748 -1.037790 6 6 0 1.462727 -0.726517 -0.234253 7 6 0 0.822428 -1.501268 0.645067 8 1 0 0.855093 -2.580379 0.613938 9 1 0 0.218484 -1.116577 1.455294 10 1 0 2.056744 -1.173923 -1.037193 11 6 0 -2.173481 0.652663 -0.426486 12 1 0 -2.821766 1.247539 0.201538 13 1 0 -1.524248 1.250086 -1.053495 14 6 0 -2.166589 -0.674765 -0.426475 15 1 0 -1.511191 -1.265426 -1.053479 16 1 0 -2.808665 -1.276330 0.201557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081295 1.804397 0.000000 4 C 1.335449 2.127311 2.134211 0.000000 5 H 2.112034 2.479580 3.097575 1.094413 0.000000 6 C 2.490720 3.480664 2.799207 1.468256 2.162657 7 C 3.010554 4.090037 2.809989 2.490721 3.405120 8 H 4.090035 5.169108 3.847830 3.480664 4.289246 9 H 2.809992 3.847835 2.234421 2.799206 3.858743 10 H 3.405117 4.289242 3.858744 2.162656 2.369713 11 C 3.281100 3.719919 3.071692 3.634229 4.294694 12 H 3.664984 3.909715 3.282184 4.328132 5.020076 13 H 2.896343 3.178912 3.052936 3.130974 3.567347 14 C 3.841969 4.549539 3.521286 3.893089 4.646528 15 H 3.994958 4.806908 3.864924 3.673627 4.322894 16 H 4.585644 5.322587 4.050752 4.736826 5.584121 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 2.127310 1.080054 0.000000 9 H 2.134211 1.081297 1.804402 0.000000 10 H 1.094413 2.112034 2.479579 3.097576 0.000000 11 C 3.893726 3.842280 4.550528 3.520342 4.648030 12 H 4.737477 4.586154 5.323750 4.050194 5.585498 13 H 3.674253 3.995241 4.807708 3.864225 4.324302 14 C 3.634771 3.281087 3.720804 3.069988 4.296356 15 H 3.131412 2.895939 3.179415 3.050881 3.569145 16 H 4.328627 3.664988 3.910719 3.280398 5.021672 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082385 1.805178 0.000000 14 C 1.327446 2.125773 2.123867 0.000000 15 H 2.123868 3.099624 2.515546 1.082387 0.000000 16 H 2.125773 2.523904 3.099623 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527626 2.1430607 1.5926754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104496747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.717709042745E-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 0.000087055 0.000000425 -0.000084616 2 1 0.000008119 0.000000075 -0.000006428 3 1 -0.000007045 0.000000099 -0.000017757 4 6 0.000275116 0.000001638 0.000054048 5 1 0.000037631 0.000000156 0.000015319 6 6 0.000276942 0.000001221 0.000055636 7 6 0.000085740 0.000000619 -0.000085454 8 1 0.000008237 0.000000022 -0.000006300 9 1 -0.000007624 -0.000000153 -0.000018220 10 1 0.000038244 0.000000229 0.000015838 11 6 -0.000343016 -0.000001102 0.000033888 12 1 -0.000092319 -0.000001166 -0.000065737 13 1 0.000034370 -0.000000904 0.000071096 14 6 -0.000343364 -0.000002603 0.000033471 15 1 0.000034296 0.000001252 0.000071023 16 1 -0.000092382 0.000000191 -0.000065805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343364 RMS 0.000098757 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 = 0.0006871045 Magnitude of analytic gradient = 0.0006842062 Magnitude of difference = 0.0000079475 Angle between gradients (degrees)= 0.6184 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822126421 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66643 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810517 1.509273 0.642322 2 1 0 0.831583 2.588700 0.611584 3 1 0 0.204299 1.117862 1.447714 4 6 0 1.466606 0.741782 -0.231747 5 1 0 2.062317 1.195840 -1.029751 6 6 0 1.474860 -0.726458 -0.231717 7 6 0 0.826133 -1.501250 0.641407 8 1 0 0.859347 -2.580373 0.610725 9 1 0 0.214345 -1.116649 1.445876 10 1 0 2.076776 -1.173816 -1.028854 11 6 0 -2.188450 0.652574 -0.425173 12 1 0 -2.866478 1.247344 0.172372 13 1 0 -1.509625 1.250010 -1.021820 14 6 0 -2.181576 -0.674839 -0.425185 15 1 0 -1.496607 -1.265200 -1.021850 16 1 0 -2.853411 -1.276610 0.172346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080070 0.000000 3 H 1.081369 1.804429 0.000000 4 C 1.335474 2.127338 2.134349 0.000000 5 H 2.112125 2.479667 3.097765 1.094464 0.000000 6 C 2.490741 3.480695 2.799345 1.468264 2.162683 7 C 3.010563 4.090062 2.810081 2.490742 3.405175 8 H 4.090059 5.169147 3.847932 3.480695 4.289298 9 H 2.810087 3.847940 2.234535 2.799347 3.858930 10 H 3.405173 4.289297 3.858931 2.162684 2.369700 11 C 3.296556 3.734173 3.073995 3.661258 4.327780 12 H 3.716148 3.958258 3.327602 4.381156 5.073537 13 H 2.866992 3.152991 3.008919 3.120971 3.572362 14 C 3.855196 4.561217 3.523340 3.918350 4.677133 15 H 3.973662 4.789689 3.830250 3.665088 4.326976 16 H 4.626704 5.358427 4.087744 4.785368 5.632268 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 2.127337 1.080070 0.000000 9 H 2.134354 1.081375 1.804437 0.000000 10 H 1.094467 2.112130 2.479668 3.097774 0.000000 11 C 3.919056 3.855420 4.562247 3.521989 4.678919 12 H 4.786063 4.627109 5.359603 4.086778 5.633891 13 H 3.665766 3.973854 4.790517 3.829187 4.328655 14 C 3.661915 3.296496 3.735155 3.071890 4.329776 15 H 3.121565 2.866577 3.153648 3.006509 3.574558 16 H 4.381765 3.716117 3.959362 3.325447 5.075451 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083384 1.807526 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.124272 3.100902 2.515244 1.083384 0.000000 16 H 2.126254 2.523988 3.100904 1.081913 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650357 2.1184245 1.5771721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717612760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000402 -0.000002 -0.000043 Rot= 1.000000 -0.000001 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) = 0.717018648543E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.84D-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=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-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 0.000099748 -0.000027006 -0.000102061 2 1 0.000007702 -0.000001664 -0.000006220 3 1 0.000007719 0.000003679 -0.000033486 4 6 0.000243166 0.000025088 0.000072265 5 1 0.000022131 -0.000004324 0.000032068 6 6 0.000245084 -0.000023954 0.000074978 7 6 0.000098401 0.000029346 -0.000103592 8 1 0.000007746 0.000001871 -0.000005938 9 1 0.000008074 -0.000003971 -0.000035306 10 1 0.000021872 0.000005054 0.000033940 11 6 -0.000327702 0.000303894 0.000037331 12 1 0.000253864 -0.000207378 -0.000366273 13 1 -0.000306277 -0.000205082 0.000366188 14 6 -0.000325334 -0.000307385 0.000037046 15 1 -0.000308121 0.000201403 0.000365714 16 1 0.000251928 0.000210429 -0.000366654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366654 RMS 0.000182880 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 = 0.553063169 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810473 1.509271 0.642432 2 1 0 0.831507 2.588700 0.611673 3 1 0 0.204752 1.117865 1.448153 4 6 0 1.466070 0.741780 -0.231954 5 1 0 2.061317 1.195837 -1.030255 6 6 0 1.474319 -0.726462 -0.231926 7 6 0 0.826091 -1.501249 0.641519 8 1 0 0.859266 -2.580373 0.610811 9 1 0 0.214816 -1.116647 1.446326 10 1 0 2.075758 -1.173823 -1.029368 11 6 0 -2.187905 0.652578 -0.425088 12 1 0 -2.866839 1.247330 0.169803 13 1 0 -1.508196 1.249997 -1.019127 14 6 0 -2.181031 -0.674836 -0.425100 15 1 0 -1.495179 -1.265174 -1.019158 16 1 0 -2.853772 -1.276597 0.169778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081334 1.804405 0.000000 4 C 1.335440 2.127319 2.134273 0.000000 5 H 2.112045 2.479602 3.097648 1.094428 0.000000 6 C 2.490722 3.480684 2.799287 1.468265 2.162667 7 C 3.010560 4.090061 2.810067 2.490724 3.405126 8 H 4.090058 5.169147 3.847921 3.480685 4.289264 9 H 2.810071 3.847928 2.234536 2.799287 3.858834 10 H 3.405122 4.289260 3.858835 2.162666 2.369705 11 C 3.296027 3.733670 3.074140 3.660163 4.326344 12 H 3.716802 3.958824 3.329507 4.380764 5.072427 13 H 2.864302 3.150531 3.006514 3.118363 3.569942 14 C 3.854743 4.560806 3.523467 3.917328 4.675805 15 H 3.971707 4.788049 3.828350 3.662861 4.324970 16 H 4.627219 5.358831 4.089286 4.785005 5.631262 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 2.127318 1.080071 0.000000 9 H 2.134273 1.081337 1.804410 0.000000 10 H 1.094428 2.112045 2.479601 3.097649 0.000000 11 C 3.918029 3.854971 4.561833 3.522133 4.677576 12 H 4.785697 4.627628 5.360006 4.088337 5.632873 13 H 3.663533 3.971901 4.788873 3.827301 4.326631 14 C 3.660815 3.295970 3.734648 3.072054 4.328324 15 H 3.118952 2.863891 3.151184 3.004123 3.572119 16 H 4.381369 3.716773 3.959924 3.327370 5.074326 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082495 1.805401 0.000000 14 C 1.327432 2.125785 2.123807 0.000000 15 H 2.123808 3.099638 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099637 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651663 2.1194331 1.5777134 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857941503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.716998922498E-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 0.000088196 0.000000576 -0.000077798 2 1 0.000008036 0.000000087 -0.000006023 3 1 -0.000005464 0.000000146 -0.000016278 4 6 0.000259943 0.000001581 0.000051430 5 1 0.000034963 0.000000139 0.000014274 6 6 0.000262167 0.000001107 0.000053387 7 6 0.000086726 0.000000491 -0.000078739 8 1 0.000008190 0.000000011 -0.000005857 9 1 -0.000006148 -0.000000183 -0.000016834 10 1 0.000035701 0.000000217 0.000014908 11 6 -0.000330025 -0.000000783 0.000029685 12 1 -0.000084045 -0.000001309 -0.000065606 13 1 0.000028255 -0.000001058 0.000070132 14 6 -0.000330515 -0.000002786 0.000029016 15 1 0.000028155 0.000001341 0.000070016 16 1 -0.000084134 0.000000421 -0.000065713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330515 RMS 0.000094336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569070 Magnitude of analytic gradient = 0.0006535779 Magnitude of difference = 0.0000090768 Angle between gradients (degrees)= 0.7384 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 = 0.856072642 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92758 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814630 1.509305 0.639001 2 1 0 0.836000 2.588752 0.608500 3 1 0 0.201813 1.117930 1.439443 4 6 0 1.478115 0.741847 -0.229478 5 1 0 2.080566 1.195927 -1.022410 6 6 0 1.486483 -0.726404 -0.229348 7 6 0 0.830172 -1.501232 0.638040 8 1 0 0.863859 -2.580370 0.607743 9 1 0 0.211445 -1.116730 1.437275 10 1 0 2.095475 -1.173720 -1.021132 11 6 0 -2.203266 0.652487 -0.423975 12 1 0 -2.909771 1.247138 0.139690 13 1 0 -1.496150 1.249919 -0.986948 14 6 0 -2.196419 -0.674912 -0.424025 15 1 0 -1.483189 -1.264974 -0.987056 16 1 0 -2.896755 -1.276864 0.139594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080088 0.000000 3 H 1.081400 1.804432 0.000000 4 C 1.335462 2.127340 2.134404 0.000000 5 H 2.112128 2.479671 3.097824 1.094476 0.000000 6 C 2.490745 3.480715 2.799430 1.468275 2.162693 7 C 3.010578 4.090095 2.810177 2.490747 3.405180 8 H 4.090091 5.169197 3.848045 3.480714 4.289312 9 H 2.810184 3.848055 2.234681 2.799433 3.859021 10 H 3.405177 4.289309 3.859022 2.162695 2.369695 11 C 3.312363 3.748635 3.077884 3.687598 4.359434 12 H 3.766855 4.006308 3.374612 4.432284 5.124115 13 H 2.837374 3.126796 2.964435 3.110972 3.577299 14 C 3.868752 4.573092 3.526799 3.943001 4.706454 15 H 3.952297 4.772382 3.795439 3.656579 4.331008 16 H 4.667603 5.394100 4.126229 4.832276 5.677910 6 7 8 9 10 6 C 0.000000 7 C 1.335464 0.000000 8 H 2.127339 1.080088 0.000000 9 H 2.134410 1.081408 1.804442 0.000000 10 H 1.094480 2.112134 2.479673 3.097835 0.000000 11 C 3.943788 3.868867 4.574174 3.524941 4.708588 12 H 4.833022 4.667876 5.395292 4.124753 5.679837 13 H 3.657309 3.952366 4.773237 3.793911 4.333008 14 C 3.688403 3.312256 3.749749 3.075297 4.361847 15 H 3.111772 2.836969 3.127665 2.961611 3.579989 16 H 4.433046 3.766799 4.007557 3.372021 5.126430 11 12 13 14 15 11 C 0.000000 12 H 1.081886 0.000000 13 H 1.083456 1.807663 0.000000 14 C 1.327417 2.126246 2.124202 0.000000 15 H 2.124200 3.100871 2.514926 1.083455 0.000000 16 H 2.126248 2.524036 3.100874 1.081888 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772564 2.0944648 1.5620481 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432024030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000404 -0.000002 -0.000048 Rot= 1.000000 -0.000001 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) = 0.716348348404E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.84D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 0.000103274 -0.000024240 -0.000089749 2 1 0.000007943 -0.000001470 -0.000005587 3 1 0.000008455 0.000003162 -0.000029168 4 6 0.000227898 0.000022640 0.000067055 5 1 0.000020284 -0.000003787 0.000028665 6 6 0.000230165 -0.000021955 0.000070378 7 6 0.000101834 0.000026871 -0.000091531 8 1 0.000008008 0.000001700 -0.000005235 9 1 0.000008888 -0.000003525 -0.000031352 10 1 0.000019970 0.000004612 0.000030938 11 6 -0.000317505 0.000293229 0.000030169 12 1 0.000265255 -0.000200231 -0.000337086 13 1 -0.000315404 -0.000197585 0.000335558 14 6 -0.000315638 -0.000296620 0.000029705 15 1 -0.000316985 0.000193553 0.000334888 16 1 0.000263559 0.000203647 -0.000337646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337646 RMS 0.000175913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580045229 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814577 1.509305 0.639108 2 1 0 0.835916 2.588752 0.608583 3 1 0 0.202255 1.117934 1.439890 4 6 0 1.477576 0.741845 -0.229693 5 1 0 2.079569 1.195925 -1.022930 6 6 0 1.485938 -0.726407 -0.229567 7 6 0 0.830124 -1.501232 0.638150 8 1 0 0.863770 -2.580372 0.607822 9 1 0 0.211910 -1.116730 1.437735 10 1 0 2.094454 -1.173727 -1.021667 11 6 0 -2.202711 0.652491 -0.423879 12 1 0 -2.910091 1.247124 0.137025 13 1 0 -1.494745 1.249909 -0.984144 14 6 0 -2.195864 -0.674909 -0.423928 15 1 0 -1.481784 -1.264952 -0.984252 16 1 0 -2.897074 -1.276850 0.136929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081370 1.804412 0.000000 4 C 1.335432 2.127323 2.134337 0.000000 5 H 2.112056 2.479612 3.097720 1.094444 0.000000 6 C 2.490729 3.480705 2.799379 1.468276 2.162679 7 C 3.010578 4.090096 2.810167 2.490731 3.405136 8 H 4.090092 5.169199 3.848039 3.480706 4.289281 9 H 2.810173 3.848048 2.234686 2.799380 3.858936 10 H 3.405131 4.289275 3.858936 2.162678 2.369699 11 C 3.311812 3.748111 3.078008 3.686489 4.357992 12 H 3.767490 4.006856 3.376514 4.431863 5.122969 13 H 2.834644 3.124302 2.961953 3.108378 3.574931 14 C 3.868280 4.572664 3.526908 3.941963 4.705119 15 H 3.950326 4.770733 3.793494 3.654367 4.329046 16 H 4.668104 5.394493 4.127777 4.831884 5.676870 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 2.127321 1.080089 0.000000 9 H 2.134337 1.081373 1.804418 0.000000 10 H 1.094444 2.112056 2.479610 3.097722 0.000000 11 C 3.942746 3.868399 4.573741 3.525073 4.707233 12 H 4.832627 4.668383 5.395684 4.126323 5.678781 13 H 3.655090 3.950396 4.771583 3.791985 4.331024 14 C 3.687288 3.311709 3.749220 3.075446 4.360383 15 H 3.109172 2.834243 3.125164 2.959154 3.577597 16 H 4.432618 3.767436 4.008099 3.373947 5.125264 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082599 1.805611 0.000000 14 C 1.327418 2.125794 2.123755 0.000000 15 H 2.123756 3.099653 2.514895 1.082601 0.000000 16 H 2.125794 2.524008 3.099652 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773767 2.0954737 1.5625924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571273766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.716330137813E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000093312 0.000000687 -0.000066896 2 1 0.000008274 0.000000094 -0.000005287 3 1 -0.000003186 0.000000178 -0.000014112 4 6 0.000243439 0.000001491 0.000048201 5 1 0.000031793 0.000000125 0.000012813 6 6 0.000246150 0.000001013 0.000050614 7 6 0.000091628 0.000000459 -0.000067961 8 1 0.000008471 0.000000009 -0.000005074 9 1 -0.000004002 -0.000000187 -0.000014782 10 1 0.000032684 0.000000196 0.000013587 11 6 -0.000319761 -0.000000558 0.000021951 12 1 -0.000074585 -0.000001387 -0.000062706 13 1 0.000020530 -0.000001139 0.000065873 14 6 -0.000320440 -0.000002918 0.000020946 15 1 0.000020399 0.000001337 0.000065700 16 1 -0.000074705 0.000000599 -0.000062868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320440 RMS 0.000089952 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 = 0.0006264794 Magnitude of analytic gradient = 0.0006232085 Magnitude of difference = 0.0000093262 Angle between gradients (degrees)= 0.8009 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 = 0.872979927 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18866 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819364 1.509344 0.636030 2 1 0 0.840946 2.588809 0.605680 3 1 0 0.200616 1.118017 1.431954 4 6 0 1.489643 0.741912 -0.227220 5 1 0 2.098210 1.196013 -1.015471 6 6 0 1.498162 -0.726350 -0.226957 7 6 0 0.834815 -1.501212 0.635012 8 1 0 0.868937 -2.580365 0.605064 9 1 0 0.209709 -1.116812 1.429354 10 1 0 2.113710 -1.173631 -1.013692 11 6 0 -2.218721 0.652396 -0.423112 12 1 0 -2.951002 1.246935 0.106642 13 1 0 -1.486015 1.249832 -0.952406 14 6 0 -2.211914 -0.674990 -0.423220 15 1 0 -1.473136 -1.264790 -0.952633 16 1 0 -2.938061 -1.277098 0.106432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080107 0.000000 3 H 1.081425 1.804434 0.000000 4 C 1.335450 2.127336 2.134456 0.000000 5 H 2.112126 2.479661 3.097876 1.094487 0.000000 6 C 2.490751 3.480732 2.799518 1.468287 2.162705 7 C 3.010596 4.090131 2.810282 2.490753 3.405185 8 H 4.090126 5.169249 3.848172 3.480732 4.289321 9 H 2.810291 3.848185 2.234849 2.799522 3.859114 10 H 3.405182 4.289318 3.859114 2.162707 2.369696 11 C 3.329580 3.764262 3.084033 3.714613 4.391161 12 H 3.816382 4.053213 3.421369 4.481723 5.172646 13 H 2.811628 3.104068 2.923572 3.104581 3.585184 14 C 3.883551 4.585954 3.532258 3.968319 4.735882 15 H 3.933856 4.757472 3.763704 3.651183 4.337512 16 H 4.707757 5.429124 4.164718 4.877734 5.721798 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 2.127334 1.080107 0.000000 9 H 2.134464 1.081434 1.804445 0.000000 10 H 1.094492 2.112133 2.479663 3.097890 0.000000 11 C 3.969211 3.883521 4.587104 3.529730 4.738472 12 H 4.878545 4.707855 5.430339 4.162567 5.724124 13 H 3.651970 3.933751 4.758353 3.761551 4.339925 14 C 3.715619 3.329423 3.765563 3.080827 4.394124 15 H 3.105661 2.811254 3.105231 2.920227 3.588523 16 H 4.482694 3.816310 4.054673 3.418226 5.175498 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.083485 1.807699 0.000000 14 C 1.327404 2.126217 2.124125 0.000000 15 H 2.124122 3.100793 2.514655 1.083483 0.000000 16 H 2.126221 2.524066 3.100799 1.081830 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889075 2.0697451 1.5465773 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062782666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000407 -0.000002 -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) = 0.715726186253E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.16D-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 0.000107510 -0.000020453 -0.000073976 2 1 0.000008289 -0.000001237 -0.000004737 3 1 0.000008984 0.000002530 -0.000023927 4 6 0.000211423 0.000019214 0.000060190 5 1 0.000018559 -0.000003084 0.000024293 6 6 0.000214148 -0.000019046 0.000064292 7 6 0.000105907 0.000023453 -0.000076091 8 1 0.000008384 0.000001492 -0.000004298 9 1 0.000009486 -0.000002976 -0.000026558 10 1 0.000018199 0.000004024 0.000027059 11 6 -0.000306744 0.000271295 0.000020575 12 1 0.000261181 -0.000185220 -0.000296815 13 1 -0.000309204 -0.000182666 0.000294318 14 6 -0.000305625 -0.000274609 0.000019863 15 1 -0.000310375 0.000178353 0.000293411 16 1 0.000259879 0.000188930 -0.000297599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310375 RMS 0.000163764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587924742 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819302 1.509344 0.636123 2 1 0 0.840854 2.588811 0.605746 3 1 0 0.201011 1.118023 1.432372 4 6 0 1.489132 0.741910 -0.227432 5 1 0 2.097276 1.196010 -1.015973 6 6 0 1.497643 -0.726353 -0.227174 7 6 0 0.834757 -1.501214 0.635108 8 1 0 0.868839 -2.580368 0.605126 9 1 0 0.210133 -1.116814 1.429789 10 1 0 2.112747 -1.173638 -1.014212 11 6 0 -2.218181 0.652399 -0.423003 12 1 0 -2.951301 1.246922 0.103951 13 1 0 -1.484664 1.249826 -0.949556 14 6 0 -2.211373 -0.674987 -0.423111 15 1 0 -1.471784 -1.264775 -0.949784 16 1 0 -2.938359 -1.277084 0.103742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080109 0.000000 3 H 1.081400 1.804418 0.000000 4 C 1.335424 2.127321 2.134401 0.000000 5 H 2.112065 2.479609 3.097789 1.094460 0.000000 6 C 2.490737 3.480724 2.799477 1.468288 2.162694 7 C 3.010598 4.090134 2.810279 2.490740 3.405149 8 H 4.090129 5.169254 3.848172 3.480724 4.289294 9 H 2.810285 3.848183 2.234858 2.799478 3.859044 10 H 3.405143 4.289288 3.859043 2.162692 2.369699 11 C 3.329024 3.763736 3.084106 3.713546 4.389794 12 H 3.817003 4.053752 3.423213 4.481327 5.171552 13 H 2.808912 3.101594 2.921037 3.102081 3.582961 14 C 3.883075 4.585523 3.532323 3.967320 4.734615 15 H 3.931909 4.755848 3.761733 3.649054 4.335670 16 H 4.708250 5.429512 4.166226 4.877365 5.720802 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127319 1.080108 0.000000 9 H 2.134401 1.081405 1.804426 0.000000 10 H 1.094461 2.112065 2.479607 3.097791 0.000000 11 C 3.968205 3.883050 4.586667 3.529825 4.737180 12 H 4.878172 4.708356 5.430726 4.164104 5.723109 13 H 3.649833 3.931806 4.756721 3.759602 4.338055 14 C 3.714543 3.328872 3.765030 3.080932 4.392729 15 H 3.103153 2.808544 3.102747 2.917723 3.586268 16 H 4.482290 3.816934 4.055205 3.420100 5.174378 11 12 13 14 15 11 C 0.000000 12 H 1.081020 0.000000 13 H 1.082692 1.805799 0.000000 14 C 1.327404 2.125800 2.123713 0.000000 15 H 2.123714 3.099669 2.514634 1.082694 0.000000 16 H 2.125799 2.524039 3.099668 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890303 2.0707091 1.5470976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195623364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.715710677932E-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 0.000099705 0.000000739 -0.000053549 2 1 0.000008619 0.000000095 -0.000004342 3 1 -0.000000606 0.000000191 -0.000011517 4 6 0.000224960 0.000001368 0.000044096 5 1 0.000028226 0.000000114 0.000011026 6 6 0.000228302 0.000000937 0.000047098 7 6 0.000097700 0.000000518 -0.000054786 8 1 0.000008866 0.000000017 -0.000004071 9 1 -0.000001599 -0.000000167 -0.000012336 10 1 0.000029321 0.000000166 0.000011982 11 6 -0.000308939 -0.000000434 0.000012543 12 1 -0.000064837 -0.000001385 -0.000057648 13 1 0.000012655 -0.000001147 0.000059260 14 6 -0.000309860 -0.000002967 0.000011106 15 1 0.000012484 0.000001252 0.000059016 16 1 -0.000064997 0.000000704 -0.000057878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309860 RMS 0.000085246 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 = 0.0005933912 Magnitude of analytic gradient = 0.0005906031 Magnitude of difference = 0.0000087791 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869012040 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 = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44968 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824856 1.509386 0.633524 2 1 0 0.846545 2.588869 0.603227 3 1 0 0.200981 1.118119 1.425489 4 6 0 1.501170 0.741977 -0.225006 5 1 0 2.115077 1.196096 -1.009108 6 6 0 1.509893 -0.726296 -0.224559 7 6 0 0.840184 -1.501184 0.632432 8 1 0 0.874716 -2.580351 0.602808 9 1 0 0.209346 -1.116885 1.422305 10 1 0 2.131378 -1.173551 -1.006643 11 6 0 -2.234929 0.652300 -0.422667 12 1 0 -2.990136 1.246734 0.073823 13 1 0 -1.479464 1.249750 -0.918919 14 6 0 -2.228181 -0.675074 -0.422867 15 1 0 -1.466701 -1.264658 -0.919327 16 1 0 -2.977305 -1.277312 0.073441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081443 1.804432 0.000000 4 C 1.335436 2.127326 2.134504 0.000000 5 H 2.112122 2.479639 3.097919 1.094497 0.000000 6 C 2.490755 3.480745 2.799604 1.468299 2.162720 7 C 3.010609 4.090162 2.810386 2.490757 3.405191 8 H 4.090156 5.169297 3.848299 3.480744 4.289326 9 H 2.810397 3.848315 2.235023 2.799609 3.859205 10 H 3.405187 4.289322 3.859204 2.162722 2.369705 11 C 3.348495 3.781301 3.092948 3.742398 4.422915 12 H 3.864766 4.098989 3.467963 4.529449 5.219051 13 H 2.790587 3.085528 2.887467 3.102181 3.596072 14 C 3.899854 4.600014 3.540168 3.994401 4.765380 15 H 3.918915 4.745413 3.735901 3.649236 4.346551 16 H 4.747189 5.463502 4.203288 4.921720 5.763854 6 7 8 9 10 6 C 0.000000 7 C 1.335438 0.000000 8 H 2.127323 1.080126 0.000000 9 H 2.134513 1.081454 1.804446 0.000000 10 H 1.094502 2.112130 2.479641 3.097937 0.000000 11 C 3.995431 3.899622 4.601253 3.536725 4.768585 12 H 4.922616 4.747047 5.464750 4.200213 5.766723 13 H 3.650089 3.918558 4.746313 3.732877 4.349513 14 C 3.743681 3.348280 3.782864 3.088915 4.426627 15 H 3.103651 2.790273 3.087099 2.883437 3.600291 16 H 4.530714 3.864688 4.100757 3.464090 5.222642 11 12 13 14 15 11 C 0.000000 12 H 1.081754 0.000000 13 H 1.083485 1.807671 0.000000 14 C 1.327391 2.126176 2.124051 0.000000 15 H 2.124047 3.100692 2.514441 1.083482 0.000000 16 H 2.126181 2.524079 3.100701 1.081757 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997036 2.0441068 1.5307007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584942457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000409 -0.000002 -0.000056 Rot= 1.000000 -0.000001 0.000270 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) = 0.715157181081E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-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=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-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 0.000110174 -0.000016058 -0.000056974 2 1 0.000008535 -0.000000981 -0.000003817 3 1 0.000009133 0.000001857 -0.000018360 4 6 0.000193439 0.000015190 0.000051916 5 1 0.000016929 -0.000002294 0.000019386 6 6 0.000196809 -0.000015631 0.000057063 7 6 0.000108273 0.000019511 -0.000059559 8 1 0.000008667 0.000001270 -0.000003263 9 1 0.000009686 -0.000002410 -0.000021570 10 1 0.000016546 0.000003380 0.000022782 11 6 -0.000292669 0.000244005 0.000010662 12 1 0.000246825 -0.000166328 -0.000253498 13 1 -0.000292619 -0.000164408 0.000250683 14 6 -0.000292527 -0.000247244 0.000009621 15 1 -0.000293250 0.000159806 0.000249488 16 1 0.000246051 0.000170336 -0.000254559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293250 RMS 0.000148961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573546506 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824785 1.509388 0.633597 2 1 0 0.846448 2.588872 0.603273 3 1 0 0.201311 1.118127 1.425856 4 6 0 1.500709 0.741975 -0.225204 5 1 0 2.114250 1.196093 -1.009565 6 6 0 1.509423 -0.726299 -0.224764 7 6 0 0.840120 -1.501187 0.632509 8 1 0 0.874612 -2.580355 0.602849 9 1 0 0.209711 -1.116890 1.422694 10 1 0 2.130514 -1.173556 -1.007124 11 6 0 -2.234428 0.652303 -0.422551 12 1 0 -2.990412 1.246724 0.071181 13 1 0 -1.478211 1.249746 -0.916102 14 6 0 -2.227679 -0.675072 -0.422751 15 1 0 -1.465447 -1.264648 -0.916511 16 1 0 -2.977580 -1.277298 0.070799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080127 0.000000 3 H 1.081424 1.804421 0.000000 4 C 1.335416 2.127313 2.134461 0.000000 5 H 2.112074 2.479597 3.097852 1.094476 0.000000 6 C 2.490745 3.480738 2.799573 1.468300 2.162711 7 C 3.010614 4.090168 2.810388 2.490747 3.405163 8 H 4.090162 5.169304 3.848304 3.480739 4.289305 9 H 2.810396 3.848319 2.235035 2.799575 3.859150 10 H 3.405155 4.289297 3.859149 2.162709 2.369706 11 C 3.347959 3.780796 3.092964 3.741422 4.421684 12 H 3.865363 4.099510 3.469694 4.529104 5.218060 13 H 2.787969 3.083148 2.884941 3.099861 3.594077 14 C 3.899394 4.599599 3.540184 3.993485 4.764237 15 H 3.917050 4.743862 3.733951 3.647263 4.344898 16 H 4.747667 5.463881 4.204711 4.921398 5.762949 6 7 8 9 10 6 C 0.000000 7 C 1.335415 0.000000 8 H 2.127311 1.080127 0.000000 9 H 2.134462 1.081430 1.804430 0.000000 10 H 1.094477 2.112073 2.479594 3.097855 0.000000 11 C 3.994507 3.899168 4.600832 3.536777 4.767411 12 H 4.922288 4.747534 5.465127 4.201672 5.765794 13 H 3.648104 3.916693 4.744751 3.730954 4.347825 14 C 3.742694 3.347750 3.782349 3.088971 4.425362 15 H 3.101321 2.787661 3.084707 2.880949 3.598256 16 H 4.530360 3.865291 4.101270 3.465859 5.221619 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123681 0.000000 15 H 2.123683 3.099685 2.514427 1.082773 0.000000 16 H 2.125801 2.524055 3.099683 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998340 2.0449865 1.5311743 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707148675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.715144624386E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 0.000104784 0.000000746 -0.000039742 2 1 0.000008860 0.000000090 -0.000003348 3 1 0.000001878 0.000000190 -0.000008809 4 6 0.000204424 0.000001224 0.000039064 5 1 0.000024444 0.000000103 0.000009058 6 6 0.000208637 0.000000868 0.000042868 7 6 0.000102281 0.000000638 -0.000041250 8 1 0.000009174 0.000000029 -0.000002999 9 1 0.000000627 -0.000000128 -0.000009835 10 1 0.000025821 0.000000134 0.000010265 11 6 -0.000294902 -0.000000425 0.000003485 12 1 -0.000055663 -0.000001296 -0.000051518 13 1 0.000005928 -0.000001081 0.000051715 14 6 -0.000296130 -0.000002905 0.000001502 15 1 0.000005708 0.000001097 0.000051380 16 1 -0.000055872 0.000000716 -0.000051836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296130 RMS 0.000079955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560365 Magnitude of analytic gradient = 0.0005539413 Magnitude of difference = 0.0000076842 Angle between gradients (degrees)= 0.7632 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 = 0.854637220 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71068 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831133 1.509431 0.631544 2 1 0 0.852805 2.588931 0.601189 3 1 0 0.203037 1.118234 1.420215 4 6 0 1.512615 0.742041 -0.222884 5 1 0 2.130975 1.196175 -1.003484 6 6 0 1.521628 -0.726243 -0.222179 7 6 0 0.846288 -1.501144 0.630350 8 1 0 0.881231 -2.580325 0.601053 9 1 0 0.210373 -1.116941 1.416207 10 1 0 2.148408 -1.173482 -1.000049 11 6 0 -2.251846 0.652197 -0.422659 12 1 0 -3.027287 1.246539 0.041547 13 1 0 -1.476263 1.249667 -0.886791 14 6 0 -2.245183 -0.675167 -0.422996 15 1 0 -1.463671 -1.264578 -0.887472 16 1 0 -3.014619 -1.277507 0.040905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080144 0.000000 3 H 1.081453 1.804426 0.000000 4 C 1.335423 2.127311 2.134547 0.000000 5 H 2.112116 2.479610 3.097957 1.094506 0.000000 6 C 2.490756 3.480752 2.799684 1.468311 2.162737 7 C 3.010613 4.090184 2.810480 2.490758 3.405196 8 H 4.090176 5.169334 3.848416 3.480751 4.289330 9 H 2.810493 3.848436 2.235190 2.799691 3.859290 10 H 3.405192 4.289324 3.859288 2.162740 2.369723 11 C 3.369117 3.799744 3.104807 3.770829 4.454480 12 H 3.912111 4.143709 3.514567 4.575495 5.263297 13 H 2.774328 3.071200 2.856501 3.103522 3.609522 14 C 3.917683 4.615281 3.550703 4.021140 4.794753 15 H 3.907513 4.736212 3.712294 3.650544 4.357780 16 H 4.785988 5.497293 4.242096 4.964273 5.804049 6 7 8 9 10 6 C 0.000000 7 C 1.335425 0.000000 8 H 2.127308 1.080144 0.000000 9 H 2.134559 1.081467 1.804444 0.000000 10 H 1.094513 2.112126 2.479611 3.097978 0.000000 11 C 4.022362 3.917160 4.616639 3.545955 4.798825 12 H 4.965284 4.785502 5.498586 4.237707 5.807688 13 H 3.651476 3.906779 4.737119 3.708014 4.361505 14 C 3.772506 3.368824 3.801680 3.099611 4.459255 15 H 3.105548 2.774105 3.073347 2.851517 3.614981 16 H 4.577187 3.912041 4.145931 3.509673 5.267946 11 12 13 14 15 11 C 0.000000 12 H 1.081683 0.000000 13 H 1.083474 1.807622 0.000000 14 C 1.327381 2.126132 2.123989 0.000000 15 H 2.123982 3.100594 2.514277 1.083469 0.000000 16 H 2.126140 2.524077 3.100607 1.081688 1.807620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094855 2.0176702 1.5144916 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998534263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000407 -0.000002 -0.000057 Rot= 1.000000 0.000000 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) = 0.714642557903E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000109960 -0.000011592 -0.000040809 2 1 0.000008541 -0.000000731 -0.000002961 3 1 0.000008930 0.000001224 -0.000013030 4 6 0.000173976 0.000011074 0.000042781 5 1 0.000015298 -0.000001513 0.000014442 6 6 0.000178321 -0.000012263 0.000049406 7 6 0.000107542 0.000015627 -0.000044102 8 1 0.000008731 0.000001056 -0.000002254 9 1 0.000009496 -0.000001911 -0.000017027 10 1 0.000014930 0.000002789 0.000018699 11 6 -0.000273964 0.000217359 0.000002237 12 1 0.000229136 -0.000147681 -0.000213796 13 1 -0.000272452 -0.000146870 0.000211220 14 6 -0.000275055 -0.000220526 0.000000751 15 1 -0.000272413 0.000141840 0.000209654 16 1 0.000229023 0.000152118 -0.000215211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275055 RMS 0.000134110 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 = 0.543176570 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831058 1.509434 0.631599 2 1 0 0.852709 2.588935 0.601218 3 1 0 0.203302 1.118243 1.420527 4 6 0 1.512211 0.742039 -0.223064 5 1 0 2.130264 1.196172 -1.003888 6 6 0 1.521212 -0.726245 -0.222366 7 6 0 0.846221 -1.501147 0.630409 8 1 0 0.881125 -2.580329 0.601076 9 1 0 0.210682 -1.116948 1.416546 10 1 0 2.147650 -1.173486 -1.000483 11 6 0 -2.251393 0.652200 -0.422542 12 1 0 -3.027530 1.246532 0.039001 13 1 0 -1.475138 1.249664 -0.884062 14 6 0 -2.244730 -0.675165 -0.422879 15 1 0 -1.462544 -1.264574 -0.884745 16 1 0 -3.014860 -1.277493 0.038358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081441 1.804419 0.000000 4 C 1.335408 2.127301 2.134517 0.000000 5 H 2.112081 2.479577 3.097909 1.094492 0.000000 6 C 2.490749 3.480748 2.799664 1.468312 2.162732 7 C 3.010620 4.090192 2.810487 2.490752 3.405176 8 H 4.090184 5.169342 3.848426 3.480748 4.289314 9 H 2.810496 3.848444 2.235206 2.799666 3.859251 10 H 3.405167 4.289304 3.859248 2.162729 2.369724 11 C 3.368615 3.799274 3.104775 3.769958 4.453402 12 H 3.912670 4.144200 3.516155 4.575198 5.262413 13 H 2.771868 3.068970 2.854044 3.101429 3.607790 14 C 3.917252 4.614894 3.550678 4.020323 4.793750 15 H 3.905769 4.734767 3.710409 3.648765 4.356344 16 H 4.786437 5.497651 4.243408 4.963993 5.803240 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 2.127298 1.080145 0.000000 9 H 2.134519 1.081448 1.804431 0.000000 10 H 1.094492 2.112081 2.479573 3.097913 0.000000 11 C 4.021534 3.916737 4.616245 3.545976 4.797783 12 H 4.964999 4.785964 5.498944 4.239066 5.806849 13 H 3.649682 3.905035 4.735659 3.706163 4.360023 14 C 3.771622 3.368329 3.801198 3.099630 4.458133 15 H 3.103441 2.771652 3.071101 2.849109 3.613197 16 H 4.576877 3.912607 4.146413 3.511311 5.267021 11 12 13 14 15 11 C 0.000000 12 H 1.081037 0.000000 13 H 1.082837 1.806094 0.000000 14 C 1.327381 2.125800 2.123659 0.000000 15 H 2.123661 3.099700 2.514270 1.082838 0.000000 16 H 2.125800 2.524056 3.099698 1.081036 1.806092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096193 2.0184516 1.5149113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108660486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.714632503635E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106933 0.000000744 -0.000027073 2 1 0.000008856 0.000000085 -0.000002445 3 1 0.000004001 0.000000185 -0.000006240 4 6 0.000182244 0.000001075 0.000033249 5 1 0.000020619 0.000000088 0.000007050 6 6 0.000187720 0.000000797 0.000038211 7 6 0.000103649 0.000000779 -0.000029017 8 1 0.000009262 0.000000045 -0.000001988 9 1 0.000002369 -0.000000083 -0.000007571 10 1 0.000022411 0.000000103 0.000008618 11 6 -0.000276404 -0.000000485 -0.000003741 12 1 -0.000047501 -0.000001159 -0.000045403 13 1 0.000000978 -0.000000987 0.000044541 14 6 -0.000278053 -0.000002779 -0.000006441 15 1 0.000000692 0.000000919 0.000044087 16 1 -0.000047777 0.000000673 -0.000045838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278053 RMS 0.000073955 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 = 0.0005138381 Magnitude of analytic gradient = 0.0005123734 Magnitude of difference = 0.0000065017 Angle between gradients (degrees)= 0.7074 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 = 0.847883262 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97173 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838152 1.509481 0.630109 2 1 0 0.859650 2.588997 0.599555 3 1 0 0.206832 1.118364 1.416246 4 6 0 1.523863 0.742104 -0.220921 5 1 0 2.145691 1.196246 -0.998768 6 6 0 1.533302 -0.726189 -0.219831 7 6 0 0.853048 -1.501089 0.628763 8 1 0 0.888449 -2.580282 0.599839 9 1 0 0.212640 -1.116972 1.411016 10 1 0 2.164797 -1.173424 -0.993895 11 6 0 -2.269319 0.652086 -0.423045 12 1 0 -3.062674 1.246352 0.009799 13 1 0 -1.475867 1.249572 -0.855882 14 6 0 -2.262786 -0.675270 -0.423592 15 1 0 -1.463530 -1.264551 -0.856976 16 1 0 -3.050252 -1.277684 0.008759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081458 1.804417 0.000000 4 C 1.335410 2.127292 2.134586 0.000000 5 H 2.112112 2.479575 3.097989 1.094515 0.000000 6 C 2.490753 3.480755 2.799758 1.468324 2.162757 7 C 3.010607 4.090195 2.810561 2.490756 3.405201 8 H 4.090185 5.169359 3.848520 3.480753 4.289331 9 H 2.810577 3.848545 2.235350 2.799766 3.859369 10 H 3.405196 4.289324 3.859365 2.162760 2.369751 11 C 3.391258 3.819395 3.119572 3.799630 4.485519 12 H 3.958594 4.187498 3.561481 4.619937 5.305355 13 H 2.762319 3.060555 2.830417 3.107906 3.624769 14 C 3.936907 4.631616 3.563866 4.048300 4.823699 15 H 3.899284 4.729532 3.692686 3.654551 4.370595 16 H 4.824318 5.530605 4.281432 5.005479 5.842368 6 7 8 9 10 6 C 0.000000 7 C 1.335412 0.000000 8 H 2.127288 1.080161 0.000000 9 H 2.134602 1.081475 1.804440 0.000000 10 H 1.094523 2.112125 2.479577 3.098017 0.000000 11 C 4.049798 3.935942 4.633141 3.557172 4.829052 12 H 5.006660 4.823321 5.531966 4.275090 5.847151 13 H 3.655584 3.897968 4.730423 3.686518 4.375431 14 C 3.801894 3.390848 3.821880 3.112655 4.491870 15 H 3.110754 2.762228 3.063538 2.824024 3.632052 16 H 4.622268 3.958543 4.190406 3.555083 5.311583 11 12 13 14 15 11 C 0.000000 12 H 1.081627 0.000000 13 H 1.083468 1.807587 0.000000 14 C 1.327372 2.126094 2.123942 0.000000 15 H 2.123933 3.100515 2.514154 1.083460 0.000000 16 H 2.126106 2.524067 3.100535 1.081635 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182123 1.9907224 1.4980996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321471240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000401 -0.000002 -0.000055 Rot= 1.000000 0.000001 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) = 0.714181265345E-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=1.35D-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=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106727 -0.000007422 -0.000026634 2 1 0.000008263 -0.000000510 -0.000002257 3 1 0.000008510 0.000000679 -0.000008228 4 6 0.000153340 0.000007218 0.000033261 5 1 0.000013568 -0.000000809 0.000009780 6 6 0.000159234 -0.000009353 0.000042079 7 6 0.000103428 0.000012244 -0.000031014 8 1 0.000008540 0.000000880 -0.000001331 9 1 0.000009023 -0.000001539 -0.000013335 10 1 0.000013292 0.000002343 0.000015257 11 6 -0.000250826 0.000195922 -0.000003793 12 1 0.000214530 -0.000132412 -0.000181462 13 1 -0.000255131 -0.000133129 0.000179525 14 6 -0.000253584 -0.000199042 -0.000005906 15 1 -0.000254200 0.000127311 0.000177430 16 1 0.000215286 0.000137619 -0.000183373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255131 RMS 0.000121202 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 = 0.579857708 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838074 1.509485 0.630150 2 1 0 0.859558 2.589001 0.599574 3 1 0 0.207042 1.118374 1.416512 4 6 0 1.523506 0.742102 -0.221083 5 1 0 2.145077 1.196242 -0.999127 6 6 0 1.532929 -0.726191 -0.220004 7 6 0 0.852981 -1.501093 0.628811 8 1 0 0.888343 -2.580288 0.599848 9 1 0 0.212910 -1.116981 1.411321 10 1 0 2.164118 -1.173427 -0.994295 11 6 0 -2.268908 0.652089 -0.422931 12 1 0 -3.062872 1.246349 0.007345 13 1 0 -1.474867 1.249569 -0.853245 14 6 0 -2.262373 -0.675268 -0.423477 15 1 0 -1.462528 -1.264551 -0.854342 16 1 0 -3.050447 -1.277669 0.006304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.081450 1.804414 0.000000 4 C 1.335400 2.127285 2.134568 0.000000 5 H 2.112089 2.479552 3.097960 1.094506 0.000000 6 C 2.490749 3.480752 2.799747 1.468324 2.162754 7 C 3.010615 4.090204 2.810573 2.490753 3.405188 8 H 4.090194 5.169369 3.848534 3.480752 4.289321 9 H 2.810584 3.848557 2.235369 2.799749 3.859343 10 H 3.405177 4.289307 3.859338 2.162751 2.369750 11 C 3.390788 3.818958 3.119503 3.798848 4.484569 12 H 3.959104 4.187947 3.562929 4.619665 5.304547 13 H 2.760021 3.058481 2.828044 3.106025 3.623275 14 C 3.936502 4.631257 3.563807 4.047565 4.822814 15 H 3.897661 4.728194 3.690878 3.652954 4.369357 16 H 4.824729 5.530936 4.282633 5.005220 5.841626 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127281 1.080162 0.000000 9 H 2.134570 1.081460 1.804430 0.000000 10 H 1.094507 2.112089 2.479547 3.097965 0.000000 11 C 4.049049 3.935549 4.632771 3.557177 4.828114 12 H 5.006394 4.823750 5.532297 4.276356 5.846368 13 H 3.653965 3.896346 4.729064 3.684754 4.374131 14 C 3.801094 3.390388 3.821428 3.112655 4.490860 15 H 3.108855 2.759942 3.061442 2.821719 3.630490 16 H 4.621978 3.959064 4.190845 3.556599 5.310721 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806207 0.000000 14 C 1.327372 2.125798 2.123643 0.000000 15 H 2.123646 3.099714 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099711 1.081046 1.806204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183422 1.9914203 1.4984745 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1421178578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.714172972519E-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 0.000105867 0.000000781 -0.000016262 2 1 0.000008565 0.000000083 -0.000001714 3 1 0.000005708 0.000000186 -0.000003910 4 6 0.000159024 0.000000927 0.000026840 5 1 0.000016847 0.000000068 0.000005067 6 6 0.000166412 0.000000729 0.000033543 7 6 0.000101361 0.000000914 -0.000018908 8 1 0.000009107 0.000000060 -0.000001098 9 1 0.000003491 -0.000000041 -0.000005709 10 1 0.000019271 0.000000077 0.000007184 11 6 -0.000253710 -0.000000559 -0.000008562 12 1 -0.000040358 -0.000001029 -0.000039937 13 1 -0.000002238 -0.000000917 0.000038443 14 6 -0.000255987 -0.000002677 -0.000012265 15 1 -0.000002626 0.000000762 0.000037821 16 1 -0.000040734 0.000000634 -0.000040533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255987 RMS 0.000067314 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 = 0.0004673990 Magnitude of analytic gradient = 0.0004663668 Magnitude of difference = 0.0000055945 Angle between gradients (degrees)= 0.6748 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860088823 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23284 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845857 1.509542 0.629222 2 1 0 0.866958 2.589071 0.598267 3 1 0 0.212455 1.118520 1.413729 4 6 0 1.534767 0.742165 -0.219200 5 1 0 2.158932 1.196302 -0.995191 6 6 0 1.544870 -0.726134 -0.217512 7 6 0 0.860344 -1.501016 0.627638 8 1 0 0.896330 -2.580220 0.599203 9 1 0 0.215874 -1.116975 1.406591 10 1 0 2.180644 -1.173378 -0.988077 11 6 0 -2.287156 0.651962 -0.423752 12 1 0 -3.096519 1.246180 -0.021657 13 1 0 -1.477639 1.249447 -0.825756 14 6 0 -2.280829 -0.675388 -0.424626 15 1 0 -1.465705 -1.264584 -0.827498 16 1 0 -3.084487 -1.277843 -0.023320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081456 1.804403 0.000000 4 C 1.335398 2.127272 2.134622 0.000000 5 H 2.112109 2.479539 3.098018 1.094523 0.000000 6 C 2.490749 3.480754 2.799826 1.468335 2.162780 7 C 3.010594 4.090198 2.810635 2.490752 3.405205 8 H 4.090184 5.169375 3.848612 3.480751 4.289332 9 H 2.810654 3.848646 2.235510 2.799836 3.859440 10 H 3.405198 4.289322 3.859434 2.162783 2.369789 11 C 3.414670 3.839967 3.137207 3.828456 4.515589 12 H 4.004414 4.230463 3.609147 4.662818 5.345093 13 H 2.753770 3.052797 2.808711 3.114456 3.640904 14 C 3.957358 4.648824 3.579682 4.075589 4.851828 15 H 3.893730 4.724911 3.676752 3.660588 4.384298 16 H 4.862399 5.563570 4.321747 5.045425 5.878721 6 7 8 9 10 6 C 0.000000 7 C 1.335401 0.000000 8 H 2.127266 1.080178 0.000000 9 H 2.134642 1.081479 1.804434 0.000000 10 H 1.094534 2.112125 2.479541 3.098053 0.000000 11 C 4.077513 3.955692 4.650594 3.569938 4.859174 12 H 5.046868 4.860600 5.565038 4.312348 5.885293 13 H 3.661754 3.891474 4.725736 3.667603 4.390838 14 C 3.831637 3.414072 3.843299 3.127600 4.524401 15 H 3.118585 2.753874 3.057054 2.800116 3.651023 16 H 4.666159 4.004403 4.234457 3.600403 5.353809 11 12 13 14 15 11 C 0.000000 12 H 1.081593 0.000000 13 H 1.083473 1.807583 0.000000 14 C 1.327365 2.126066 2.123913 0.000000 15 H 2.123898 3.100463 2.514060 1.083459 0.000000 16 H 2.126083 2.524052 3.100493 1.081603 1.807576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259039 1.9635862 1.4816874 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578426301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_IRC_.chk" B after Tr= -0.000393 -0.000002 -0.000052 Rot= 1.000000 0.000002 0.000198 -0.000001 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) = 0.713771341459E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.96D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.03D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101131 -0.000003682 -0.000014621 2 1 0.000007709 -0.000000352 -0.000001735 3 1 0.000008091 0.000000260 -0.000004020 4 6 0.000131859 0.000003745 0.000023516 5 1 0.000011620 -0.000000237 0.000005501 6 6 0.000140313 -0.000007084 0.000035711 7 6 0.000096345 0.000009607 -0.000020694 8 1 0.000008140 0.000000779 -0.000000480 9 1 0.000008376 -0.000001336 -0.000010722 10 1 0.000011624 0.000002117 0.000012754 11 6 -0.000224203 0.000181334 -0.000007375 12 1 0.000206151 -0.000121568 -0.000156773 13 1 -0.000244077 -0.000124401 0.000155866 14 6 -0.000229502 -0.000184479 -0.000010421 15 1 -0.000241784 0.000117077 0.000152943 16 1 0.000208208 0.000128221 -0.000159451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244077 RMS 0.000111063 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 = 0.575099390 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845774 1.509547 0.629255 2 1 0 0.866868 2.589076 0.598282 3 1 0 0.212618 1.118532 1.413960 4 6 0 1.534440 0.742164 -0.219351 5 1 0 2.158386 1.196298 -0.995514 6 6 0 1.544519 -0.726136 -0.217680 7 6 0 0.860278 -1.501022 0.627681 8 1 0 0.896220 -2.580226 0.599202 9 1 0 0.216128 -1.116985 1.406884 10 1 0 2.180002 -1.173379 -0.988466 11 6 0 -2.286766 0.651965 -0.423639 12 1 0 -3.096665 1.246182 -0.024072 13 1 0 -1.476732 1.249440 -0.823158 14 6 0 -2.280437 -0.675386 -0.424513 15 1 0 -1.464795 -1.264590 -0.824902 16 1 0 -3.084630 -1.277825 -0.025735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080180 0.000000 3 H 1.081453 1.804404 0.000000 4 C 1.335392 2.127267 2.134614 0.000000 5 H 2.112097 2.479524 3.098004 1.094520 0.000000 6 C 2.490747 3.480752 2.799823 1.468335 2.162778 7 C 3.010604 4.090209 2.810651 2.490751 3.405199 8 H 4.090195 5.169386 3.848631 3.480751 4.289326 9 H 2.810663 3.848661 2.235531 2.799825 3.859425 10 H 3.405184 4.289308 3.859418 2.162774 2.369786 11 C 3.414212 3.839549 3.137097 3.827727 4.514723 12 H 4.004875 4.230873 3.610483 4.662543 5.344320 13 H 2.751580 3.050833 2.806375 3.112728 3.639590 14 C 3.956962 4.648478 3.579588 4.074902 4.851019 15 H 3.892189 4.723648 3.674982 3.659121 4.383209 16 H 4.862770 5.563871 4.322858 5.045162 5.878008 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127261 1.080178 0.000000 9 H 2.134617 1.081467 1.804425 0.000000 10 H 1.094521 2.112096 2.479517 3.098012 0.000000 11 C 4.076804 3.955314 4.650233 3.569941 4.858285 12 H 5.046594 4.860999 5.565340 4.313559 5.884518 13 H 3.660255 3.889934 4.724443 3.665901 4.389657 14 C 3.830880 3.413631 3.842859 3.127597 4.523445 15 H 3.116829 2.751701 3.055056 2.797884 3.649605 16 H 4.665858 4.004881 4.234852 3.601843 5.352954 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806304 0.000000 14 C 1.327366 2.125795 2.123632 0.000000 15 H 2.123636 3.099727 2.514060 1.082934 0.000000 16 H 2.125794 2.524036 3.099724 1.081057 1.806297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260252 1.9642340 1.4820369 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671467707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hb2515\LAB\Y3\Transition state comp lab\exercise 1\porduct_TS_pm6_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) = 0.713764113058E-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 0.000102266 0.000000897 -0.000007256 2 1 0.000008010 0.000000088 -0.000001182 3 1 0.000007115 0.000000202 -0.000001776 4 6 0.000135225 0.000000790 0.000019899 5 1 0.000013115 0.000000041 0.000003084 6 6 0.000145646 0.000000666 0.000029351 7 6 0.000095819 0.000001051 -0.000011041 8 1 0.000008765 0.000000077 -0.000000317 9 1 0.000003970 -0.000000002 -0.000004322 10 1 0.000016542 0.000000057 0.000006072 11 6 -0.000227915 -0.000000620 -0.000011073 12 1 -0.000034007 -0.000000941 -0.000035244 13 1 -0.000004121 -0.000000920 0.000033532 14 6 -0.000231208 -0.000002686 -0.000016296 15 1 -0.000004675 0.000000652 0.000032656 16 1 -0.000034546 0.000000647 -0.000036087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231208 RMS 0.000060246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004181878 Magnitude of analytic gradient = 0.0004173976 Magnitude of difference = 0.0000051392 Angle between gradients (degrees)= 0.6964 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867119978 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49399 # 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 -11.49399 2 -0.04144 -11.23284 3 -0.04140 -10.97173 4 -0.04135 -10.71068 5 -0.04129 -10.44968 6 -0.04123 -10.18866 7 -0.04116 -9.92758 8 -0.04109 -9.66643 9 -0.04102 -9.40521 10 -0.04094 -9.14397 11 -0.04086 -8.88276 12 -0.04078 -8.62159 13 -0.04069 -8.36047 14 -0.04060 -8.09936 15 -0.04049 -7.83822 16 -0.04037 -7.57705 17 -0.04024 -7.31584 18 -0.04008 -7.05460 19 -0.03989 -6.79333 20 -0.03967 -6.53205 21 -0.03941 -6.27076 22 -0.03910 -6.00946 23 -0.03874 -5.74815 24 -0.03832 -5.48685 25 -0.03782 -5.22555 26 -0.03724 -4.96425 27 -0.03657 -4.70295 28 -0.03578 -4.44165 29 -0.03487 -4.18034 30 -0.03382 -3.91903 31 -0.03261 -3.65772 32 -0.03122 -3.39641 33 -0.02965 -3.13509 34 -0.02788 -2.87377 35 -0.02589 -2.61245 36 -0.02368 -2.35113 37 -0.02124 -2.08982 38 -0.01858 -1.82852 39 -0.01570 -1.56723 40 -0.01264 -1.30596 41 -0.00946 -1.04472 42 -0.00628 -0.78351 43 -0.00332 -0.52233 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26130 47 -0.00557 0.52257 48 -0.01249 0.78385 49 -0.02127 1.04512 50 -0.03115 1.30639 51 -0.04159 1.56766 52 -0.05222 1.82894 53 -0.06275 2.09022 54 -0.07290 2.35152 55 -0.08244 2.61281 56 -0.09110 2.87411 57 -0.09859 3.13539 58 -0.10461 3.39662 59 -0.10886 3.65757 60 -0.11120 3.91548 61 -0.11226 4.16587 62 -0.11300 4.42650 63 -0.11358 4.68779 64 -0.11401 4.94911 65 -0.11432 5.21044 66 -0.11452 5.47178 67 -0.11462 5.73314 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845774 1.509547 0.629255 2 1 0 0.866868 2.589076 0.598282 3 1 0 0.212618 1.118532 1.413960 4 6 0 1.534440 0.742164 -0.219351 5 1 0 2.158386 1.196298 -0.995514 6 6 0 1.544519 -0.726136 -0.217680 7 6 0 0.860278 -1.501022 0.627681 8 1 0 0.896220 -2.580226 0.599202 9 1 0 0.216128 -1.116985 1.406884 10 1 0 2.180002 -1.173379 -0.988466 11 6 0 -2.286766 0.651965 -0.423639 12 1 0 -3.096665 1.246182 -0.024072 13 1 0 -1.476732 1.249440 -0.823158 14 6 0 -2.280437 -0.675386 -0.424513 15 1 0 -1.464795 -1.264590 -0.824902 16 1 0 -3.084630 -1.277825 -0.025735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080180 0.000000 3 H 1.081453 1.804404 0.000000 4 C 1.335392 2.127267 2.134614 0.000000 5 H 2.112097 2.479524 3.098004 1.094520 0.000000 6 C 2.490747 3.480752 2.799823 1.468335 2.162778 7 C 3.010604 4.090209 2.810651 2.490751 3.405199 8 H 4.090195 5.169386 3.848631 3.480751 4.289326 9 H 2.810663 3.848661 2.235531 2.799825 3.859425 10 H 3.405184 4.289308 3.859418 2.162774 2.369786 11 C 3.414212 3.839549 3.137097 3.827727 4.514723 12 H 4.004875 4.230873 3.610483 4.662543 5.344320 13 H 2.751580 3.050833 2.806375 3.112728 3.639590 14 C 3.956962 4.648478 3.579588 4.074902 4.851019 15 H 3.892189 4.723648 3.674982 3.659121 4.383209 16 H 4.862770 5.563871 4.322858 5.045162 5.878008 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127261 1.080178 0.000000 9 H 2.134617 1.081467 1.804425 0.000000 10 H 1.094521 2.112096 2.479517 3.098012 0.000000 11 C 4.076804 3.955314 4.650233 3.569941 4.858285 12 H 5.046594 4.860999 5.565340 4.313559 5.884518 13 H 3.660255 3.889934 4.724443 3.665901 4.389657 14 C 3.830880 3.413631 3.842859 3.127597 4.523445 15 H 3.116829 2.751701 3.055056 2.797884 3.649605 16 H 4.665858 4.004881 4.234852 3.601843 5.352954 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806304 0.000000 14 C 1.327366 2.125795 2.123632 0.000000 15 H 2.123636 3.099727 2.514060 1.082934 0.000000 16 H 2.125794 2.524036 3.099724 1.081057 1.806297 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260252 1.9642340 1.4820369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -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 -0.80943 -0.75226 1 1 C 1S 0.36987 -0.03678 -0.47501 0.36557 -0.00398 2 1PX 0.06596 -0.02045 -0.06604 -0.08829 -0.02680 3 1PY -0.11084 0.01420 0.01951 0.09046 0.00637 4 1PZ -0.08322 0.01211 0.08283 0.10797 0.01291 5 2 H 1S 0.12373 -0.01020 -0.21239 0.21837 0.00285 6 3 H 1S 0.15105 -0.00547 -0.16745 0.23257 0.01430 7 4 C 1S 0.49953 -0.07300 -0.32676 -0.29070 -0.03026 8 1PX -0.06058 -0.00098 0.06908 -0.15512 -0.00608 9 1PY -0.05649 0.01107 -0.22251 0.22107 -0.01827 10 1PZ 0.07426 -0.00774 -0.08356 0.18970 -0.00137 11 5 H 1S 0.17749 -0.02868 -0.14403 -0.20640 -0.01945 12 6 C 1S 0.49950 -0.07294 0.32684 -0.29068 0.03009 13 1PX -0.06176 -0.00080 -0.06689 -0.15295 0.00620 14 1PY 0.05584 -0.01114 -0.22323 -0.22277 -0.01850 15 1PZ 0.07380 -0.00764 0.08337 0.18949 0.00153 16 7 C 1S 0.36984 -0.03652 0.47503 0.36557 0.00421 17 1PX 0.06508 -0.02040 0.06627 -0.08762 0.02688 18 1PY 0.11156 -0.01439 0.02026 -0.09141 0.00649 19 1PZ -0.08292 0.01209 -0.08250 0.10769 -0.01286 20 8 H 1S 0.12371 -0.01013 0.21239 0.21836 -0.00259 21 9 H 1S 0.15106 -0.00519 0.16745 0.23256 -0.01441 22 10 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01938 23 11 C 1S 0.07334 0.59534 -0.01449 -0.02072 0.44376 24 1PX 0.00927 -0.00072 -0.00507 0.01363 -0.00275 25 1PY -0.01891 -0.18299 -0.01087 0.01308 0.32414 26 1PZ 0.00004 0.00060 0.00044 0.00121 0.00119 27 12 H 1S 0.02616 0.22913 -0.00776 -0.01082 0.31488 28 13 H 1S 0.04039 0.22582 -0.01965 0.00573 0.30987 29 14 C 1S 0.07334 0.59535 0.01425 -0.02046 -0.44375 30 1PX 0.00908 -0.00246 0.00520 0.01378 -0.00036 31 1PY 0.01900 0.18297 -0.01088 -0.01313 0.32417 32 1PZ 0.00008 0.00084 -0.00043 0.00120 -0.00075 33 15 H 1S 0.04036 0.22584 0.01953 0.00594 -0.30989 34 16 H 1S 0.02616 0.22913 0.00766 -0.01065 -0.31487 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 0.23731 0.05449 -0.01191 0.01602 -0.01106 2 1PX -0.20569 0.08580 -0.04077 -0.27877 0.00126 3 1PY 0.13491 0.36372 0.02547 0.11526 -0.00896 4 1PZ 0.25551 -0.10623 -0.00063 0.34636 -0.05095 5 2 H 1S 0.19623 0.26262 0.01213 0.08462 -0.01032 6 3 H 1S 0.26027 -0.14080 0.00842 0.27946 -0.02853 7 4 C 1S -0.30567 -0.01049 -0.00485 -0.01039 -0.00062 8 1PX -0.08586 0.19163 0.00635 0.19651 -0.03712 9 1PY -0.16521 0.30742 -0.00623 -0.29609 0.02577 10 1PZ 0.10931 -0.23707 -0.05709 -0.23907 -0.00335 11 5 H 1S -0.26381 0.26118 0.02695 0.11403 -0.00660 12 6 C 1S 0.30569 -0.01049 -0.00440 -0.01043 0.00017 13 1PX 0.08954 0.19657 0.00649 0.19333 -0.03891 14 1PY -0.16419 -0.30529 0.00603 0.29823 -0.02618 15 1PZ -0.10780 -0.23575 -0.05693 -0.23897 -0.00068 16 7 C 1S -0.23733 0.05450 -0.01216 0.01605 -0.01066 17 1PX 0.20601 0.09102 -0.04033 -0.28003 0.00126 18 1PY 0.13718 -0.36274 -0.02501 -0.11835 0.01536 19 1PZ -0.25401 -0.10519 -0.00101 0.34430 -0.05059 20 8 H 1S -0.19625 0.26262 0.01131 0.08466 -0.01480 21 9 H 1S -0.26024 -0.14079 0.00854 0.27944 -0.02654 22 10 H 1S 0.26381 0.26117 0.02708 0.11399 -0.00855 23 11 C 1S -0.02851 0.00422 0.00075 -0.00643 -0.00168 24 1PX 0.00666 -0.03094 0.49866 -0.03042 0.00378 25 1PY -0.02060 -0.00108 -0.00321 0.05550 0.61015 26 1PZ -0.00006 0.00621 -0.24617 0.03334 -0.00341 27 12 H 1S -0.02364 0.01755 -0.30532 0.04304 0.24458 28 13 H 1S -0.01272 -0.01483 0.30131 -0.00143 0.24881 29 14 C 1S 0.02874 0.00444 0.00076 -0.00663 -0.00168 30 1PX -0.00704 -0.03107 0.49860 -0.02963 0.00960 31 1PY -0.02042 0.00062 0.00829 -0.05569 -0.61009 32 1PZ 0.00013 0.00624 -0.24618 0.03320 -0.00421 33 15 H 1S 0.01235 -0.01482 0.30130 -0.00131 0.24880 34 16 H 1S 0.02395 0.01778 -0.30532 0.04272 0.24458 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 -0.04186 -0.03544 0.00261 -0.00776 -0.00138 2 1PX 0.01805 -0.25165 -0.09290 -0.02167 0.33019 3 1PY 0.49537 -0.11337 -0.32726 0.00477 -0.01798 4 1PZ -0.02644 0.30086 0.07960 -0.05889 0.28000 5 2 H 1S 0.33675 -0.11979 -0.27386 0.00225 -0.01673 6 3 H 1S -0.15299 0.28760 0.20882 -0.02492 0.01402 7 4 C 1S -0.04868 0.08271 -0.05108 -0.00805 -0.00284 8 1PX 0.18083 0.21651 0.06780 -0.04022 0.43770 9 1PY 0.01478 -0.00382 0.42074 0.00648 0.02847 10 1PZ -0.22652 -0.28126 -0.13564 -0.00708 0.33626 11 5 H 1S 0.16875 0.31506 0.23529 -0.01740 0.01825 12 6 C 1S 0.04870 -0.08272 -0.05120 0.00631 -0.00437 13 1PX -0.18510 -0.22722 0.07313 0.03901 0.43056 14 1PY 0.01315 -0.00639 -0.42007 -0.00686 -0.02170 15 1PZ 0.22290 0.27248 -0.13512 -0.00029 0.34610 16 7 C 1S 0.04202 0.03545 0.00224 0.00783 0.00040 17 1PX -0.02670 0.24917 -0.09899 0.01476 0.33265 18 1PY 0.49498 -0.11052 0.32577 0.01607 0.02404 19 1PZ 0.02444 -0.30377 0.07649 0.05953 0.27729 20 8 H 1S -0.33659 0.11969 -0.27371 -0.01142 -0.01629 21 9 H 1S 0.15333 -0.28751 0.20819 0.03212 0.00996 22 10 H 1S -0.16871 -0.31499 0.23510 0.02537 0.01071 23 11 C 1S 0.00127 -0.00421 -0.00351 0.00218 0.01228 24 1PX -0.00466 0.03614 0.00228 0.44935 0.01808 25 1PY -0.00284 -0.00302 -0.00471 0.00377 0.03803 26 1PZ 0.00060 -0.01396 0.04046 -0.22152 -0.05743 27 12 H 1S 0.00212 -0.02945 0.00695 -0.34658 -0.00310 28 13 H 1S -0.00320 0.02484 -0.01241 0.34822 0.03040 29 14 C 1S -0.00146 0.00410 -0.00352 -0.00243 0.01225 30 1PX 0.00364 -0.03667 0.01762 -0.44908 0.01391 31 1PY 0.00531 -0.00282 0.00476 -0.00028 -0.03778 32 1PZ 0.00030 0.01404 0.03291 0.22355 -0.05527 33 15 H 1S -0.00070 -0.02522 -0.00052 -0.34872 0.02693 34 16 H 1S -0.00481 0.02947 -0.00495 0.34662 0.00038 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 -0.00807 -0.00045 -0.00018 -0.00455 0.00107 2 1PX 0.03095 0.43824 0.43267 -0.00825 -0.32983 3 1PY 0.01790 0.00139 0.00164 0.00186 -0.00172 4 1PZ -0.00176 0.35272 0.34912 -0.01397 -0.26733 5 2 H 1S 0.01227 0.00008 0.00086 0.00062 -0.00128 6 3 H 1S -0.01779 -0.00077 -0.00037 0.00093 0.00049 7 4 C 1S 0.00268 -0.00012 0.00024 -0.00019 -0.00132 8 1PX 0.02567 0.32932 -0.34003 0.02307 0.43955 9 1PY -0.01195 0.00207 -0.00173 0.00092 0.00330 10 1PZ 0.03097 0.26649 -0.27402 0.01886 0.35396 11 5 H 1S -0.01006 -0.00026 -0.00056 -0.00106 0.00009 12 6 C 1S 0.00258 0.00001 0.00042 0.00016 0.00116 13 1PX 0.02515 -0.32804 -0.33802 -0.02296 -0.43679 14 1PY 0.01233 -0.00278 -0.00351 0.00058 -0.00321 15 1PZ 0.03162 -0.26803 -0.27641 -0.01905 -0.35741 16 7 C 1S -0.00810 0.00090 -0.00061 0.00466 -0.00035 17 1PX 0.03187 -0.43536 0.42965 0.00812 0.32846 18 1PY -0.01769 -0.00471 0.00459 0.00209 0.00384 19 1PZ -0.00191 -0.35623 0.35276 0.01415 0.26904 20 8 H 1S 0.01245 -0.00031 0.00098 -0.00065 0.00108 21 9 H 1S -0.01820 0.00067 -0.00040 -0.00099 -0.00041 22 10 H 1S -0.01053 -0.00085 0.00042 0.00103 -0.00145 23 11 C 1S 0.00084 0.01347 0.00670 -0.00033 -0.00599 24 1PX 0.31446 0.04057 0.01146 0.31242 -0.02058 25 1PY 0.00260 0.00957 0.00709 0.00063 -0.00408 26 1PZ 0.63036 -0.02633 0.00110 0.63343 -0.02662 27 12 H 1S -0.00087 -0.02569 0.00073 -0.00059 0.00278 28 13 H 1S 0.00201 0.02827 -0.00304 0.00099 0.00286 29 14 C 1S 0.00088 -0.01342 0.00672 0.00031 0.00605 30 1PX 0.31464 -0.04043 0.01159 -0.31243 0.02070 31 1PY -0.00046 0.00906 -0.00699 -0.00149 -0.00396 32 1PZ 0.63029 0.02658 0.00115 -0.63339 0.02658 33 15 H 1S 0.00211 -0.02822 -0.00305 -0.00095 -0.00293 34 16 H 1S -0.00098 0.02568 0.00072 0.00059 -0.00279 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 0.01078 -0.09656 0.00389 0.13936 -0.03096 2 1PX 0.00281 -0.20114 -0.01271 -0.02710 -0.07844 3 1PY 0.14223 0.02308 0.01077 -0.17626 0.03612 4 1PZ -0.00283 0.24776 -0.00074 0.03540 0.08522 5 2 H 1S -0.22333 0.08133 -0.00870 0.06367 0.00009 6 3 H 1S 0.09148 -0.23758 -0.00122 -0.23465 -0.06918 7 4 C 1S -0.27560 -0.02257 0.00706 -0.37273 0.06013 8 1PX 0.01107 -0.25378 -0.00400 -0.12598 -0.05850 9 1PY 0.58454 0.01385 0.00372 -0.02215 0.03643 10 1PZ -0.01995 0.31578 0.00415 0.15461 0.07330 11 5 H 1S -0.05691 0.40069 0.00004 0.45734 0.02014 12 6 C 1S 0.27562 -0.02252 0.00688 0.37218 -0.05939 13 1PX -0.01909 -0.25685 -0.00393 0.12735 0.05806 14 1PY 0.58437 -0.01657 -0.00373 -0.02040 0.03659 15 1PZ 0.01863 0.31299 0.00418 -0.15426 -0.07276 16 7 C 1S -0.01078 -0.09655 0.00395 -0.13903 0.03061 17 1PX -0.00480 -0.20200 -0.01256 0.03007 0.07849 18 1PY 0.14214 -0.02531 -0.01081 -0.17504 0.03575 19 1PZ 0.00244 0.24668 -0.00082 -0.03489 -0.08448 20 8 H 1S 0.22330 0.08130 -0.00867 -0.06306 -0.00099 21 9 H 1S -0.09146 -0.23746 -0.00124 0.23432 0.06966 22 10 H 1S 0.05689 0.40057 0.00017 -0.45721 -0.02044 23 11 C 1S 0.00071 0.00044 -0.01227 0.00162 -0.05297 24 1PX 0.00025 -0.00233 0.38674 0.00020 -0.00949 25 1PY 0.00065 -0.00012 -0.00962 -0.01916 0.57267 26 1PZ -0.00123 0.00317 -0.19055 0.00280 0.00480 27 12 H 1S -0.00049 -0.00292 0.40621 0.00857 -0.26437 28 13 H 1S -0.00133 0.00362 -0.38522 0.01013 -0.25448 29 14 C 1S -0.00069 0.00049 -0.01226 -0.00175 0.05294 30 1PX -0.00024 -0.00227 0.38662 0.00008 0.00400 31 1PY 0.00063 0.00003 0.01356 -0.01906 0.57275 32 1PZ 0.00125 0.00324 -0.19058 -0.00294 -0.00403 33 15 H 1S 0.00133 0.00357 -0.38524 -0.01021 0.25453 34 16 H 1S 0.00048 -0.00296 0.40622 -0.00833 0.26436 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 -0.15742 0.10536 0.43923 -0.19589 0.10506 2 1PX -0.26245 0.06050 -0.09076 -0.04362 0.20195 3 1PY 0.14467 -0.44880 0.05184 -0.37624 0.14109 4 1PZ 0.32643 -0.07312 0.11206 0.05544 -0.24927 5 2 H 1S 0.00970 0.34640 -0.33441 0.46266 -0.21481 6 3 H 1S -0.22109 -0.17036 -0.37978 -0.05017 0.22308 7 4 C 1S 0.26305 -0.25770 -0.05480 -0.04426 -0.29545 8 1PX -0.20429 0.09897 0.08337 0.07911 -0.06341 9 1PY 0.14794 -0.15911 -0.06668 0.23984 -0.23768 10 1PZ 0.25259 -0.12188 -0.10360 -0.09914 0.07967 11 5 H 1S 0.01678 0.10656 -0.03576 -0.15167 0.33716 12 6 C 1S -0.26197 -0.25958 -0.05497 0.04583 -0.29533 13 1PX 0.20324 0.09860 0.08364 -0.08242 -0.06761 14 1PY 0.14949 0.16103 0.06699 0.23777 0.23831 15 1PZ -0.25157 -0.12204 -0.10292 0.09747 0.07901 16 7 C 1S 0.15703 0.10636 0.43854 0.19638 0.10629 17 1PX 0.26283 0.05598 -0.09101 0.04770 0.20597 18 1PY 0.14591 0.45030 -0.05193 -0.37527 -0.14081 19 1PZ -0.32432 -0.07520 0.11150 -0.05271 -0.24787 20 8 H 1S -0.01097 0.34635 -0.33317 -0.46246 -0.21736 21 9 H 1S 0.22170 -0.16976 -0.37970 0.04809 0.22330 22 10 H 1S -0.01742 0.10746 -0.03594 0.14969 0.33795 23 11 C 1S 0.01778 -0.00396 0.02471 -0.02370 -0.01401 24 1PX 0.00496 0.00862 -0.00016 -0.00605 -0.00088 25 1PY -0.15514 -0.00281 0.01869 0.01383 -0.01069 26 1PZ 0.00000 -0.00317 0.00476 0.00238 -0.00153 27 12 H 1S 0.07048 0.01269 -0.02537 0.00501 0.01345 28 13 H 1S 0.06660 -0.00520 -0.01680 0.01305 0.01182 29 14 C 1S -0.01784 -0.00378 0.02474 0.02382 -0.01411 30 1PX -0.00360 0.00865 0.00003 0.00594 -0.00095 31 1PY -0.15515 0.00397 -0.01866 0.01381 0.01065 32 1PZ -0.00020 -0.00314 0.00485 -0.00235 -0.00159 33 15 H 1S -0.06649 -0.00478 -0.01673 -0.01316 0.01182 34 16 H 1S -0.07054 0.01316 -0.02538 -0.00511 0.01353 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S 0.00453 -0.04439 0.01691 0.35952 2 1PX -0.00917 0.02047 -0.00272 -0.10473 3 1PY -0.01800 0.01863 0.00383 -0.08914 4 1PZ -0.00021 -0.01165 0.02245 0.13232 5 2 H 1S 0.01599 0.00751 -0.01756 -0.14265 6 3 H 1S -0.01049 0.05188 -0.03025 -0.41787 7 4 C 1S -0.00185 -0.00119 0.00818 0.01966 8 1PX 0.00918 -0.02442 0.00771 0.18481 9 1PY 0.00850 -0.00451 0.00583 0.00473 10 1PZ -0.01044 0.02986 -0.00673 -0.22849 11 5 H 1S -0.01105 0.02744 -0.01514 -0.21090 12 6 C 1S 0.00193 0.00031 0.00812 -0.01974 13 1PX -0.00934 0.02375 0.00918 -0.18618 14 1PY 0.00833 -0.00359 -0.00618 0.00275 15 1PZ 0.01032 -0.02889 -0.00838 0.22766 16 7 C 1S -0.00451 0.04246 0.01936 -0.35987 17 1PX 0.00933 -0.02044 -0.00442 0.10695 18 1PY -0.01778 0.01869 -0.00235 -0.08802 19 1PZ 0.00040 0.00905 0.02277 -0.13167 20 8 H 1S -0.01588 -0.00569 -0.01731 0.14285 21 9 H 1S 0.01032 -0.04843 -0.03323 0.41839 22 10 H 1S 0.01096 -0.02575 -0.01658 0.21110 23 11 C 1S 0.53885 -0.06502 -0.37628 -0.02152 24 1PX -0.07252 -0.43393 -0.03418 -0.04797 25 1PY -0.20288 0.03827 -0.29587 0.00505 26 1PZ 0.03619 0.21265 0.01753 0.02844 27 12 H 1S -0.33569 -0.31922 0.33729 -0.02643 28 13 H 1S -0.21934 0.37831 0.40170 0.05621 29 14 C 1S -0.53878 0.10549 -0.36695 0.02380 30 1PX 0.07447 0.43495 0.01062 0.04793 31 1PY -0.20219 0.01035 0.29837 0.00369 32 1PZ -0.03644 -0.21328 -0.00540 -0.02856 33 15 H 1S 0.21926 -0.41964 0.35792 -0.05863 34 16 H 1S 0.33563 0.28068 0.37016 0.02422 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX -0.03320 1.04297 3 1PY 0.03601 0.03246 1.10322 4 1PZ 0.04079 -0.02936 -0.04211 1.05744 5 2 H 1S 0.55677 0.03524 0.80894 -0.04776 0.85258 6 3 H 1S 0.55286 -0.46789 -0.31959 0.58167 -0.00078 7 4 C 1S 0.32463 0.25976 -0.30471 -0.32023 -0.01507 8 1PX -0.26807 0.43466 0.22187 0.65674 0.00767 9 1PY 0.27698 0.21368 -0.10731 -0.25681 0.00180 10 1PZ 0.33005 0.65645 -0.26874 0.15374 -0.00789 11 5 H 1S -0.00896 -0.01558 0.00379 0.02039 -0.02247 12 6 C 1S -0.00330 0.00396 0.02078 -0.00523 0.05296 13 1PX 0.00695 0.00664 0.00136 -0.00209 -0.00550 14 1PY -0.01261 -0.00800 0.03176 0.01032 0.07931 15 1PZ -0.00856 -0.00112 -0.00215 0.00722 0.00583 16 7 C 1S -0.01945 0.00523 0.01249 -0.00590 0.00669 17 1PX 0.00485 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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 1.02804 27 12 H 1S 0.00000 0.85996 28 13 H 1S 0.00000 0.00000 0.85182 29 14 C 1S 0.00000 0.00000 0.00000 1.11724 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11012 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.03316 32 1PZ 0.00000 1.02810 33 15 H 1S 0.00000 0.00000 0.85181 34 16 H 1S 0.00000 0.00000 0.00000 0.85995 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 1.04297 3 1PY 1.10322 4 1PZ 1.05744 5 2 H 1S 0.85258 6 3 H 1S 0.84517 7 4 C 1S 1.10525 8 1PX 1.00631 9 1PY 0.98093 10 1PZ 1.02207 11 5 H 1S 0.86293 12 6 C 1S 1.10525 13 1PX 1.00739 14 1PY 0.98045 15 1PZ 1.02145 16 7 C 1S 1.12080 17 1PX 1.04449 18 1PY 1.10251 19 1PZ 1.05667 20 8 H 1S 0.85257 21 9 H 1S 0.84513 22 10 H 1S 0.86293 23 11 C 1S 1.11725 24 1PX 1.11004 25 1PY 1.03321 26 1PZ 1.02804 27 12 H 1S 0.85996 28 13 H 1S 0.85182 29 14 C 1S 1.11724 30 1PX 1.11012 31 1PY 1.03316 32 1PZ 1.02810 33 15 H 1S 0.85181 34 16 H 1S 0.85995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324422 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852578 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845174 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114554 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114539 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324471 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852574 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845131 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288534 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859956 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.851817 0.000000 0.000000 0.000000 14 C 0.000000 4.288626 0.000000 0.000000 15 H 0.000000 0.000000 0.851811 0.000000 16 H 0.000000 0.000000 0.000000 0.859949 Mulliken charges: 1 1 C -0.324422 2 H 0.147422 3 H 0.154826 4 C -0.114554 5 H 0.137067 6 C -0.114539 7 C -0.324471 8 H 0.147426 9 H 0.154869 10 H 0.137068 11 C -0.288534 12 H 0.140044 13 H 0.148183 14 C -0.288626 15 H 0.148189 16 H 0.140051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022174 4 C 0.022514 6 C 0.022529 7 C -0.022176 11 C -0.000307 14 C -0.000386 APT charges: 1 1 C -0.324422 2 H 0.147422 3 H 0.154826 4 C -0.114554 5 H 0.137067 6 C -0.114539 7 C -0.324471 8 H 0.147426 9 H 0.154869 10 H 0.137068 11 C -0.288534 12 H 0.140044 13 H 0.148183 14 C -0.288626 15 H 0.148189 16 H 0.140051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022174 4 C 0.022514 6 C 0.022529 7 C -0.022176 11 C -0.000307 14 C -0.000386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0007 Z= -0.0384 Tot= 0.0949 N-N= 1.329671467707D+02 E-N=-2.239823859651D+02 KE=-2.079569429110D+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 -0.934246 4 O -0.809426 -0.811147 5 O -0.752260 -0.773717 6 O -0.676066 -0.681789 7 O -0.620686 -0.599655 8 O -0.584405 -0.577317 9 O -0.550376 -0.498392 10 O -0.526688 -0.485387 11 O -0.520763 -0.505438 12 O -0.455671 -0.459177 13 O -0.439381 -0.442319 14 O -0.438291 -0.466733 15 O -0.436700 -0.417868 16 O -0.387496 -0.375511 17 O -0.350913 -0.350706 18 V 0.011037 -0.262945 19 V 0.046791 -0.239685 20 V 0.073961 -0.220879 21 V 0.161493 -0.180548 22 V 0.190059 -0.207062 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 -0.191285 33 V 0.243686 -0.218449 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079569429110D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.143 52.733 -15.582 -0.061 24.007 This type of calculation cannot be archived. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:20:30 2018.