Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8624. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\T S-IRC-PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=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=500,44=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=500,44=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 0.37298 1.41159 0.51002 H 0.25463 2.48156 0.40171 H 0.05941 1.0398 1.48055 C 1.25686 0.71118 -0.28502 H 1.84063 1.23141 -1.04392 C 1.26355 -0.69994 -0.28528 H 1.85228 -1.21425 -1.04442 C 0.38661 -1.4091 0.50948 H 0.06882 -1.04079 1.4799 H 0.27788 -2.47997 0.40029 C -1.45387 -0.69691 -0.25384 H -1.2875 -1.2489 -1.17098 H -1.97871 -1.255 0.51132 C -1.45942 0.68481 -0.25417 H -1.98967 1.23891 0.51024 H -1.29795 1.23745 -1.17187 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 = 500 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 0.372977 1.411593 0.510020 2 1 0 0.254630 2.481564 0.401714 3 1 0 0.059408 1.039795 1.480553 4 6 0 1.256856 0.711176 -0.285016 5 1 0 1.840627 1.231405 -1.043919 6 6 0 1.263547 -0.699941 -0.285281 7 1 0 1.852280 -1.214251 -1.044418 8 6 0 0.386611 -1.409103 0.509481 9 1 0 0.068823 -1.040787 1.479897 10 1 0 0.277880 -2.479967 0.400289 11 6 0 -1.453871 -0.696909 -0.253841 12 1 0 -1.287499 -1.248903 -1.170983 13 1 0 -1.978710 -1.254997 0.511316 14 6 0 -1.459424 0.684814 -0.254166 15 1 0 -1.989667 1.238913 0.510237 16 1 0 -1.297949 1.237451 -1.171868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081931 0.000000 3 H 1.085584 1.811271 0.000000 4 C 1.379822 2.147168 2.158496 0.000000 5 H 2.145039 2.483574 3.095548 1.089661 0.000000 6 C 2.425736 3.407616 2.755867 1.411133 2.153753 7 H 3.391117 4.278181 3.830221 2.153715 2.445684 8 C 2.820729 3.894396 2.654646 2.425724 3.391091 9 H 2.654682 3.688355 2.080603 2.756032 3.830378 10 H 3.894268 4.961586 3.688282 3.407555 4.278107 11 C 2.892514 3.667618 2.883449 3.054786 3.898248 12 H 3.558257 4.332196 3.752724 3.331755 3.994151 13 H 3.555437 4.354504 3.218605 3.868962 4.815422 14 C 2.114209 2.568359 2.332834 2.716583 3.436977 15 H 2.368946 2.567650 2.275933 3.383910 4.133595 16 H 2.377197 2.536627 2.986105 2.755086 3.141189 6 7 8 9 10 6 C 0.000000 7 H 1.089684 0.000000 8 C 1.379701 2.144937 0.000000 9 H 2.158563 3.095638 1.085520 0.000000 10 H 2.147100 2.483536 1.081894 1.811214 0.000000 11 C 2.717602 3.438501 2.115952 2.332959 2.570242 12 H 2.755660 3.142520 2.377450 2.984977 2.536696 13 H 3.384507 4.135028 2.370337 2.275176 2.570034 14 C 3.055010 3.898503 2.894044 2.884478 3.669111 15 H 3.869807 4.816173 3.557905 3.220971 4.357055 16 H 3.331784 3.993874 3.559343 3.753704 4.332910 11 12 13 14 15 11 C 0.000000 12 H 1.083294 0.000000 13 H 1.082767 1.818774 0.000000 14 C 1.381734 2.146945 2.149067 0.000000 15 H 2.149023 3.083629 2.493934 1.082818 0.000000 16 H 2.146819 2.486376 3.083641 1.083355 1.818778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3987756 3.8656378 2.4553354 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.704824383865 2.667524181098 0.963798122294 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 0.481180965217 4.689476341228 0.759129443746 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 0.112264850102 1.964927784344 2.797839695222 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 2.375113628474 1.343927872281 -0.538602183491 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 3.478280942795 2.327018208666 -1.972721014916 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 2.387757786029 -1.322696799178 -0.539102960916 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 H7 Shell 7 S 6 bf 16 - 16 3.500301921421 -2.294601846583 -1.973663988256 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 C8 Shell 8 SP 6 bf 17 - 20 0.730588909961 -2.662818763028 0.962779559909 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 H9 Shell 9 S 6 bf 21 - 21 0.130056621644 -1.966802392668 2.796600034879 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 0.525117097806 -4.686458448594 0.756436584007 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 -2.747418022545 -1.316967149543 -0.479689971298 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 -2.433020506364 -2.360084636539 -2.212837176265 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 -3.739219996402 -2.371600627593 0.966247207363 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 -2.757911671760 1.294110911966 -0.480304132291 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 -3.759925725640 2.341206272472 0.964208192865 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 -2.452768144453 2.338443492865 -2.214509583892 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 144.0432901924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860196549 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=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.08D-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=5.08D-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=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05763 -0.95267 -0.92621 -0.80596 -0.75183 Alpha occ. eigenvalues -- -0.65651 -0.61926 -0.58825 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46225 -0.46104 -0.44023 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01729 0.03068 0.09824 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21011 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95267 -0.92621 -0.80596 -0.75183 1 1 C 1S 0.34949 -0.08833 0.47070 0.36863 0.04143 2 1PX 0.04193 -0.11795 0.05623 -0.05889 0.16485 3 1PY -0.09824 0.03925 0.01136 0.08465 -0.02238 4 1PZ -0.05789 0.03532 -0.05762 0.12108 -0.05051 5 2 H 1S 0.12151 -0.01584 0.22682 0.21651 -0.00735 6 3 H 1S 0.16158 -0.00741 0.17521 0.23627 -0.03375 7 4 C 1S 0.42086 -0.30337 0.28836 -0.26973 0.18304 8 1PX -0.08886 -0.01637 -0.08401 -0.15084 0.01539 9 1PY -0.06891 0.06973 0.20415 0.20315 0.12116 10 1PZ 0.05900 -0.01149 0.06475 0.17742 0.00889 11 5 H 1S 0.13876 -0.12334 0.13542 -0.18312 0.11894 12 6 C 1S 0.42079 -0.30451 -0.28739 -0.26954 -0.18318 13 1PX -0.08945 -0.01534 0.08217 -0.14893 -0.01670 14 1PY 0.06810 -0.06907 0.20521 -0.20478 0.12100 15 1PZ 0.05901 -0.01176 -0.06468 0.17736 -0.00852 16 7 H 1S 0.13873 -0.12386 -0.13499 -0.18302 -0.11918 17 8 C 1S 0.34922 -0.09032 -0.47047 0.36875 -0.04117 18 1PX 0.04104 -0.11761 -0.05587 -0.05808 -0.16454 19 1PY 0.09868 -0.04037 0.01084 -0.08524 -0.02376 20 1PZ -0.05782 0.03562 0.05754 0.12095 0.05087 21 9 H 1S 0.16148 -0.00810 -0.17527 0.23630 0.03422 22 10 H 1S 0.12138 -0.01678 -0.22677 0.21655 0.00735 23 11 C 1S 0.27689 0.50600 -0.12037 -0.12814 0.40904 24 1PX 0.04563 -0.04543 -0.03299 0.05767 -0.03568 25 1PY 0.06309 0.14402 0.08463 -0.08272 -0.27865 26 1PZ 0.01251 -0.00514 -0.01086 0.06211 -0.00308 27 12 H 1S 0.11887 0.19648 -0.08250 -0.05944 0.27201 28 13 H 1S 0.11314 0.21053 -0.07972 -0.01917 0.28974 29 14 C 1S 0.27707 0.50647 0.11819 -0.12776 -0.40904 30 1PX 0.04619 -0.04422 0.03261 0.05702 0.03817 31 1PY -0.06260 -0.14406 0.08560 0.08348 -0.27829 32 1PZ 0.01258 -0.00505 0.01097 0.06218 0.00332 33 15 H 1S 0.11322 0.21087 0.07883 -0.01891 -0.28972 34 16 H 1S 0.11895 0.19681 0.08159 -0.05929 -0.27198 6 7 8 9 10 O O O O O Eigenvalues -- -0.65651 -0.61926 -0.58825 -0.53049 -0.51235 1 1 C 1S -0.23976 0.06023 -0.00936 -0.00418 0.02897 2 1PX 0.15041 0.01389 -0.08349 -0.24114 -0.00954 3 1PY -0.11825 0.34645 0.09823 0.04714 0.04689 4 1PZ -0.25322 -0.15508 0.15873 0.30684 0.14840 5 2 H 1S -0.18730 0.26326 0.05762 0.03541 0.03243 6 3 H 1S -0.24403 -0.14794 0.10448 0.23683 0.10608 7 4 C 1S 0.28063 0.00124 0.02518 -0.02000 -0.01948 8 1PX 0.06965 0.12886 0.20786 0.18782 0.13941 9 1PY 0.16714 0.29785 -0.03692 -0.28522 0.05590 10 1PZ -0.11748 -0.23152 -0.13235 -0.16024 -0.06993 11 5 H 1S 0.25972 0.24382 0.13842 0.04718 0.10167 12 6 C 1S -0.28062 0.00148 0.02490 -0.01981 -0.02004 13 1PX -0.07127 0.13173 0.20732 0.18515 0.14100 14 1PY 0.16613 -0.29665 0.03911 0.28696 -0.05457 15 1PZ 0.11730 -0.23181 -0.13212 -0.16024 -0.07155 16 7 H 1S -0.25952 0.24408 0.13807 0.04740 0.10262 17 8 C 1S 0.23986 0.05994 -0.00904 -0.00425 0.02856 18 1PX -0.14942 0.01718 -0.08257 -0.24078 -0.00978 19 1PY -0.12013 -0.34603 -0.09914 -0.04930 -0.05117 20 1PZ 0.25284 -0.15557 0.15891 0.30686 0.14715 21 9 H 1S 0.24384 -0.14818 0.10479 0.23694 0.10433 22 10 H 1S 0.18758 0.26300 0.05776 0.03519 0.03535 23 11 C 1S -0.14373 0.01060 -0.00309 -0.02077 0.02198 24 1PX 0.03146 -0.00528 -0.20002 0.11076 0.11332 25 1PY 0.09377 -0.09583 -0.04526 -0.19026 0.56195 26 1PZ 0.04927 -0.13624 0.42625 -0.22197 -0.03021 27 12 H 1S -0.12445 0.11926 -0.24218 0.19870 -0.17006 28 13 H 1S -0.07780 -0.02104 0.28214 -0.07467 -0.25534 29 14 C 1S 0.14377 0.01012 -0.00301 -0.02070 0.02217 30 1PX -0.03215 -0.00596 -0.20053 0.10908 0.11797 31 1PY 0.09350 0.09543 0.04391 0.19107 -0.56098 32 1PZ -0.05009 -0.13616 0.42617 -0.22187 -0.02949 33 15 H 1S 0.07747 -0.02126 0.28220 -0.07449 -0.25506 34 16 H 1S 0.12491 0.11887 -0.24212 0.19860 -0.17022 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46225 -0.46104 -0.44023 -0.42926 1 1 C 1S -0.05063 -0.00773 0.05257 0.00575 0.01050 2 1PX -0.08954 0.31181 0.11774 0.07323 0.10580 3 1PY 0.48447 -0.04541 0.01132 0.33039 0.05706 4 1PZ -0.11675 0.23028 -0.29181 -0.03756 -0.23660 5 2 H 1S 0.34741 -0.08583 0.05258 0.26981 0.06221 6 3 H 1S -0.18624 0.09407 -0.19921 -0.15883 -0.18432 7 4 C 1S -0.06373 0.02393 -0.06533 0.04692 -0.02030 8 1PX 0.14347 0.28705 -0.24737 0.04397 -0.14711 9 1PY 0.00516 0.18653 -0.02393 -0.38688 0.00522 10 1PZ -0.20148 0.27365 0.21006 0.19882 0.13749 11 5 H 1S 0.12741 0.05799 -0.27172 -0.22286 -0.16161 12 6 C 1S 0.06358 0.02213 0.06582 0.04702 0.02027 13 1PX -0.14215 0.28241 0.25497 0.04087 0.14709 14 1PY 0.00297 -0.18323 -0.02680 0.38721 0.00556 15 1PZ 0.20125 0.27856 -0.20329 0.19821 -0.13765 16 7 H 1S -0.12655 0.05111 0.27350 -0.22209 0.16216 17 8 C 1S 0.05086 -0.00632 -0.05274 0.00571 -0.01052 18 1PX 0.08527 0.31382 -0.10987 0.07555 -0.10628 19 1PY 0.48495 0.04766 0.01164 -0.32935 0.05681 20 1PZ 0.11835 0.22233 0.29769 -0.03697 0.23670 21 9 H 1S 0.18710 0.08853 0.20181 -0.15814 0.18459 22 10 H 1S -0.34726 -0.08427 -0.05509 0.26948 -0.06295 23 11 C 1S 0.02242 0.01006 -0.00095 0.00365 -0.00034 24 1PX 0.00019 -0.30122 -0.12276 -0.16884 0.15863 25 1PY -0.00113 -0.03554 0.00097 0.10780 0.00154 26 1PZ 0.04523 -0.19278 0.26745 -0.04960 -0.37575 27 12 H 1S -0.02517 0.09403 -0.19862 -0.03109 0.27939 28 13 H 1S 0.03384 0.02229 0.20569 -0.00899 -0.28245 29 14 C 1S -0.02222 0.01005 0.00122 0.00351 0.00035 30 1PX 0.00072 -0.30484 0.11552 -0.16824 -0.15865 31 1PY -0.00590 0.03297 0.00268 -0.10922 0.00039 32 1PZ -0.04564 -0.18637 -0.27202 -0.04920 0.37582 33 15 H 1S -0.03601 0.02763 -0.20506 -0.00862 0.28244 34 16 H 1S 0.02378 0.08937 0.20085 -0.03139 -0.27951 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01729 0.03068 0.09824 1 1 C 1S 0.05533 -0.04734 -0.08121 -0.01873 -0.04938 2 1PX -0.46475 0.05814 0.47914 -0.02706 0.34790 3 1PY -0.15985 0.04638 0.14661 0.00725 0.09979 4 1PZ -0.26608 -0.02931 0.28370 -0.01960 0.18013 5 2 H 1S -0.04079 0.01069 0.00716 -0.00190 -0.02125 6 3 H 1S 0.00178 -0.09726 0.01257 -0.07267 0.01735 7 4 C 1S 0.00082 0.00634 -0.00431 0.01672 -0.05366 8 1PX -0.18928 0.35144 -0.23092 0.34193 -0.30381 9 1PY -0.03507 0.02508 -0.04845 0.01050 -0.00430 10 1PZ -0.23911 0.30874 -0.21091 0.29096 -0.29869 11 5 H 1S 0.05326 -0.00928 -0.03346 -0.01118 0.00095 12 6 C 1S -0.00017 0.00634 -0.00417 -0.01676 0.05359 13 1PX 0.22372 0.33095 -0.22721 -0.34500 0.30378 14 1PY -0.03519 -0.01846 0.04620 0.00797 -0.00146 15 1PZ 0.26869 0.28351 -0.20739 -0.29372 0.29848 16 7 H 1S -0.05402 -0.00405 -0.03361 0.01070 -0.00103 17 8 C 1S -0.05953 -0.04155 -0.08125 0.01764 0.04908 18 1PX 0.47020 0.01248 0.48050 0.03367 -0.34800 19 1PY -0.15964 -0.03039 -0.14254 0.00553 0.09646 20 1PZ 0.26219 -0.05543 0.28366 0.02365 -0.17974 21 9 H 1S -0.01149 -0.09656 0.01153 0.07276 -0.01733 22 10 H 1S 0.04168 0.00682 0.00705 0.00180 0.02124 23 11 C 1S 0.02926 0.07365 0.04576 -0.06964 -0.05829 24 1PX -0.19389 0.48822 0.21770 -0.48624 -0.34836 25 1PY -0.02851 -0.09666 -0.04166 0.06785 0.05469 26 1PZ -0.09976 0.19106 0.09219 -0.19654 -0.14632 27 12 H 1S 0.07674 0.01983 0.04250 0.03155 0.00199 28 13 H 1S 0.05241 0.00750 0.04810 0.04330 -0.00073 29 14 C 1S -0.02186 0.07638 0.04483 0.07051 0.05859 30 1PX 0.24088 0.46553 0.21002 0.48835 0.34840 31 1PY -0.01668 0.10298 0.04252 0.07267 0.05780 32 1PZ 0.11788 0.18036 0.08936 0.19777 0.14667 33 15 H 1S -0.05162 0.01269 0.04890 -0.04281 0.00083 34 16 H 1S -0.07440 0.02716 0.04293 -0.03101 -0.00189 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20971 0.21011 0.21629 1 1 C 1S -0.03965 -0.14412 0.02902 -0.01889 0.14577 2 1PX -0.13121 -0.22061 0.00090 -0.00941 0.11160 3 1PY 0.22546 0.08792 0.00252 0.03989 -0.40373 4 1PZ 0.02736 0.31215 0.00543 -0.01826 0.07923 5 2 H 1S -0.24696 0.04594 -0.02704 -0.02801 0.29803 6 3 H 1S 0.07507 -0.20610 -0.01918 0.03872 -0.28583 7 4 C 1S -0.14341 0.07247 0.00650 0.02406 -0.24275 8 1PX -0.06008 -0.29710 -0.00658 -0.00121 0.07348 9 1PY 0.56907 0.06027 -0.03680 0.01753 -0.15014 10 1PZ 0.04773 0.29526 -0.00622 0.00463 -0.07010 11 5 H 1S -0.11049 0.31085 0.01437 -0.02091 0.16613 12 6 C 1S 0.14367 0.07173 -0.00592 0.02407 -0.24131 13 1PX 0.05403 -0.29622 0.00670 -0.00110 0.07109 14 1PY 0.56945 -0.06423 -0.03712 -0.01690 0.15133 15 1PZ -0.04695 0.29518 0.00645 0.00448 -0.06936 16 7 H 1S 0.11097 0.31076 -0.01466 -0.02063 0.16611 17 8 C 1S 0.03938 -0.14392 -0.02941 -0.01835 0.14505 18 1PX 0.12862 -0.21973 -0.00122 -0.00893 0.10702 19 1PY 0.22627 -0.09058 0.00138 -0.03996 0.40429 20 1PZ -0.02660 0.31160 -0.00568 -0.01828 0.08040 21 9 H 1S -0.07537 -0.20563 0.02000 0.03839 -0.28626 22 10 H 1S 0.24684 0.04524 0.02615 -0.02840 0.29834 23 11 C 1S 0.01088 0.00308 0.20504 -0.02642 0.01638 24 1PX 0.00012 0.01136 0.06683 0.17141 0.00059 25 1PY 0.02353 -0.00195 0.62781 0.01712 -0.01589 26 1PZ 0.00051 -0.00455 0.02276 -0.39925 -0.04754 27 12 H 1S 0.00328 -0.00756 0.16378 -0.36682 -0.06320 28 13 H 1S 0.00900 0.00533 0.16852 0.41089 0.02792 29 14 C 1S -0.01084 0.00311 -0.20511 -0.02344 0.01606 30 1PX -0.00032 0.01147 -0.06943 0.17310 0.00037 31 1PY 0.02355 0.00178 0.62713 -0.02547 0.01653 32 1PZ -0.00045 -0.00453 -0.02923 -0.39930 -0.04773 33 15 H 1S -0.00912 0.00543 -0.16256 0.41394 0.02789 34 16 H 1S -0.00326 -0.00741 -0.16963 -0.36462 -0.06340 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22902 0.23496 0.23825 1 1 C 1S 0.21319 -0.16719 0.39983 0.00808 0.18646 2 1PX 0.23194 0.01906 -0.04652 0.01085 -0.05196 3 1PY -0.03691 0.11580 0.14309 0.01525 0.36963 4 1PZ -0.34136 -0.15170 0.14486 0.01104 -0.00855 5 2 H 1S -0.14901 -0.00107 -0.38509 0.00017 -0.43426 6 3 H 1S 0.20161 0.31477 -0.32105 0.00326 -0.02380 7 4 C 1S -0.35217 0.33989 -0.00539 0.07344 0.15025 8 1PX 0.24833 0.13197 0.05861 0.04241 -0.07754 9 1PY -0.02988 -0.05476 -0.03337 0.00498 -0.28559 10 1PZ -0.17352 -0.15561 -0.08080 -0.07024 0.10203 11 5 H 1S 0.04866 -0.39950 -0.05244 -0.11387 0.11171 12 6 C 1S 0.35275 -0.34029 -0.00712 -0.07369 -0.15235 13 1PX -0.24873 -0.13168 0.05798 -0.04269 0.07967 14 1PY -0.03262 -0.05586 0.03296 0.00472 -0.28321 15 1PZ 0.17431 0.15598 -0.08024 0.07047 -0.10118 16 7 H 1S -0.04831 0.40018 -0.05111 0.11435 -0.10887 17 8 C 1S -0.21370 0.16612 0.39953 -0.00866 -0.18687 18 1PX -0.23209 -0.01996 -0.04530 -0.01066 0.04962 19 1PY -0.04098 0.11595 -0.14225 0.01520 0.36993 20 1PZ 0.34128 0.15099 0.14479 -0.01136 0.00706 21 9 H 1S -0.20082 -0.31366 -0.32144 -0.00263 0.02553 22 10 H 1S 0.14777 0.00211 -0.38382 0.00029 0.43435 23 11 C 1S -0.00710 0.08873 0.09903 -0.47051 -0.02721 24 1PX 0.01921 -0.03845 -0.02206 0.13192 -0.00472 25 1PY -0.00759 0.02373 -0.06815 -0.03092 -0.04004 26 1PZ 0.00276 0.01455 -0.01947 -0.06248 0.02910 27 12 H 1S 0.00437 -0.03573 -0.10346 0.25258 0.01917 28 13 H 1S 0.00308 -0.07142 -0.07814 0.40744 -0.02281 29 14 C 1S 0.00715 -0.08894 0.09921 0.47124 0.02658 30 1PX -0.01916 0.03834 -0.02285 -0.13193 0.00514 31 1PY -0.00772 0.02391 0.06756 -0.03144 -0.04049 32 1PZ -0.00272 -0.01438 -0.01958 0.06204 -0.02899 33 15 H 1S -0.00315 0.07152 -0.07818 -0.40792 0.02337 34 16 H 1S -0.00439 0.03604 -0.10335 -0.25358 -0.01854 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09173 0.00098 0.10220 0.31125 2 1PX 0.12600 -0.00577 -0.04599 -0.02290 3 1PY 0.14271 0.02398 -0.01225 -0.08975 4 1PZ -0.22844 -0.00915 0.05736 0.17338 5 2 H 1S -0.19773 -0.02555 -0.06118 -0.10396 6 3 H 1S 0.17190 0.01313 -0.12923 -0.38390 7 4 C 1S -0.29869 0.01300 0.01745 0.06272 8 1PX -0.06691 -0.00936 0.03914 0.19759 9 1PY -0.24282 -0.02335 0.01581 0.05305 10 1PZ 0.12804 0.01338 -0.02954 -0.26112 11 5 H 1S 0.39625 0.00980 -0.05225 -0.28359 12 6 C 1S -0.29767 -0.01218 0.01768 -0.06272 13 1PX -0.06927 0.01133 0.03784 -0.19831 14 1PY 0.24405 -0.02395 -0.01412 0.05106 15 1PZ 0.12831 -0.01471 -0.02769 0.26136 16 7 H 1S 0.39642 -0.01218 -0.05032 0.28378 17 8 C 1S 0.09306 0.00351 0.10097 -0.31213 18 1PX 0.12733 0.00348 -0.04633 0.02415 19 1PY -0.14380 0.02466 0.01036 -0.08955 20 1PZ -0.22907 0.01172 0.05644 -0.17384 21 9 H 1S 0.17224 -0.01893 -0.12729 0.38495 22 10 H 1S -0.20068 0.02298 -0.06191 0.10443 23 11 C 1S -0.04491 0.09933 -0.36194 0.06537 24 1PX 0.00362 0.16529 0.04746 0.01038 25 1PY 0.03332 0.01198 0.27320 -0.01660 26 1PZ 0.00729 -0.45020 0.05747 0.00091 27 12 H 1S 0.04545 -0.41791 0.38408 -0.05741 28 13 H 1S 0.04084 0.27883 0.32568 -0.05642 29 14 C 1S -0.04524 -0.11557 -0.35634 -0.06423 30 1PX 0.00392 -0.16281 0.05697 -0.01042 31 1PY -0.03310 -0.00144 -0.27256 -0.01580 32 1PZ 0.00761 0.45189 0.03752 -0.00105 33 15 H 1S 0.04083 -0.26338 0.33698 0.05532 34 16 H 1S 0.04578 0.43439 0.36429 0.05623 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX -0.03135 0.98508 3 1PY 0.03033 0.00246 1.08817 4 1PZ 0.03545 -0.02423 -0.04805 1.07105 5 2 H 1S 0.55287 -0.07637 0.80645 -0.10526 0.86535 6 3 H 1S 0.55216 -0.24529 -0.30791 0.70764 -0.00636 7 4 C 1S 0.29850 0.33517 -0.25448 -0.27046 -0.01343 8 1PX -0.36528 0.19357 0.34519 0.51763 0.01609 9 1PY 0.23704 0.30768 -0.06341 -0.17840 -0.00244 10 1PZ 0.25172 0.62848 -0.12486 0.07679 -0.00263 11 5 H 1S -0.01270 -0.01422 0.00695 0.02012 -0.01991 12 6 C 1S -0.00277 -0.00246 0.01311 -0.00889 0.04892 13 1PX -0.00704 0.00226 0.01868 -0.01472 0.00273 14 1PY -0.00752 -0.02572 0.01550 0.00062 0.06706 15 1PZ -0.01580 -0.02076 0.00104 -0.01482 0.00970 16 7 H 1S 0.03981 0.05923 -0.02640 -0.02003 -0.01274 17 8 C 1S -0.03373 0.04115 0.02960 0.01845 0.01342 18 1PX 0.04157 -0.22935 -0.07337 -0.12819 -0.01329 19 1PY -0.02927 0.07104 0.02693 0.04399 0.00990 20 1PZ 0.01853 -0.12779 -0.04512 -0.11510 -0.00219 21 9 H 1S 0.00452 -0.00077 -0.01639 0.00241 0.00060 22 10 H 1S 0.01342 -0.01315 -0.01000 -0.00217 0.00220 23 11 C 1S -0.00427 -0.00869 0.00405 -0.01254 0.00904 24 1PX -0.03247 0.00846 0.00733 -0.01826 -0.00555 25 1PY 0.00078 0.02248 0.01031 0.01446 0.01366 26 1PZ -0.01401 0.00303 0.00283 -0.00979 -0.00217 27 12 H 1S 0.00882 -0.03333 -0.01355 -0.01840 -0.00233 28 13 H 1S 0.00894 -0.03422 -0.01428 -0.02074 -0.00196 29 14 C 1S 0.01378 -0.10885 -0.04874 -0.06673 -0.00498 30 1PX 0.13447 -0.39838 -0.15054 -0.22160 -0.00252 31 1PY 0.02003 -0.08741 -0.01832 -0.05085 0.00105 32 1PZ 0.04811 -0.17358 -0.05872 -0.09424 -0.00024 33 15 H 1S -0.00043 -0.02494 -0.00051 -0.01255 0.00680 34 16 H 1S 0.00666 -0.01385 -0.00277 -0.01078 0.00617 6 7 8 9 10 6 3 H 1S 0.85080 7 4 C 1S 0.00167 1.10058 8 1PX 0.02997 0.05264 1.00933 9 1PY -0.00592 0.02925 0.02700 0.99336 10 1PZ 0.00070 -0.03460 -0.00507 -0.02308 1.05076 11 5 H 1S 0.07758 0.56721 0.42371 0.38219 -0.56404 12 6 C 1S -0.01652 0.28490 0.01884 -0.48748 0.03075 13 1PX -0.03869 0.01424 0.36952 -0.00883 0.24213 14 1PY -0.01727 0.48764 0.01839 -0.64802 0.01752 15 1PZ -0.03435 0.03098 0.24226 -0.01560 0.31125 16 7 H 1S 0.00759 -0.01954 -0.00773 0.01992 -0.00999 17 8 C 1S 0.00453 -0.00276 -0.00712 0.00746 -0.01580 18 1PX -0.00096 -0.00235 0.00219 0.02559 -0.02077 19 1PY 0.01641 -0.01313 -0.01882 0.01558 -0.00124 20 1PZ 0.00241 -0.00891 -0.01478 -0.00076 -0.01490 21 9 H 1S 0.04882 -0.01653 -0.03886 0.01692 -0.03435 22 10 H 1S 0.00058 0.04892 0.00344 -0.06704 0.00973 23 11 C 1S -0.00850 -0.00624 0.03924 0.00595 0.02944 24 1PX -0.05391 -0.01332 0.21639 0.02421 0.17279 25 1PY 0.00710 0.00007 -0.02834 -0.00580 -0.02387 26 1PZ -0.01926 -0.00548 0.08633 0.01148 0.06748 27 12 H 1S 0.00252 0.00161 -0.00246 0.00097 -0.00102 28 13 H 1S 0.00585 0.00203 -0.00862 -0.00216 -0.00717 29 14 C 1S 0.00530 -0.00182 0.02102 0.00438 0.02369 30 1PX 0.02221 -0.00220 -0.00784 0.00039 -0.01333 31 1PY -0.00127 -0.00069 0.02383 0.00609 0.02092 32 1PZ 0.01232 0.00572 0.00270 0.00785 0.00326 33 15 H 1S 0.00604 0.00802 0.03163 0.00810 0.03359 34 16 H 1S 0.00107 0.00072 0.02823 0.00441 0.02079 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10055 13 1PX -0.00756 0.05288 1.00975 14 1PY -0.01998 -0.02871 -0.02682 0.99279 15 1PZ -0.01000 -0.03465 -0.00542 0.02303 1.05063 16 7 H 1S -0.01510 0.56719 0.42734 -0.37789 -0.56422 17 8 C 1S 0.03983 0.29859 -0.36283 -0.24070 0.25186 18 1PX 0.05896 0.33267 0.20009 -0.30539 0.62720 19 1PY 0.02697 0.25783 -0.34305 -0.06973 0.13071 20 1PZ -0.02001 -0.27037 0.51594 0.18326 0.07710 21 9 H 1S 0.00758 0.00167 0.02989 0.00622 0.00066 22 10 H 1S -0.01274 -0.01344 0.01600 0.00259 -0.00268 23 11 C 1S 0.00346 -0.00182 0.02103 -0.00418 0.02366 24 1PX 0.00331 -0.00220 -0.00754 -0.00057 -0.01305 25 1PY -0.00005 0.00068 -0.02395 0.00586 -0.02100 26 1PZ 0.00160 0.00570 0.00272 -0.00782 0.00321 27 12 H 1S 0.00308 0.00072 0.02823 -0.00416 0.02078 28 13 H 1S 0.00246 0.00799 0.03156 -0.00777 0.03342 29 14 C 1S 0.00421 -0.00625 0.03933 -0.00560 0.02945 30 1PX 0.02526 -0.01329 0.21574 -0.02210 0.17208 31 1PY 0.00153 -0.00018 0.03025 -0.00573 0.02534 32 1PZ 0.00860 -0.00549 0.08623 -0.01067 0.06731 33 15 H 1S 0.00015 0.00204 -0.00865 0.00208 -0.00718 34 16 H 1S 0.00670 0.00161 -0.00247 -0.00099 -0.00104 16 17 18 19 20 16 7 H 1S 0.86251 17 8 C 1S -0.01270 1.12399 18 1PX -0.01415 -0.03107 0.98535 19 1PY -0.00709 -0.03064 -0.00344 1.08809 20 1PZ 0.02011 0.03543 -0.02456 0.04782 1.07121 21 9 H 1S 0.07761 0.55220 -0.24859 0.30523 0.70761 22 10 H 1S -0.01991 0.55290 -0.06906 -0.80700 -0.10589 23 11 C 1S 0.00419 0.01358 -0.10884 0.04761 -0.06648 24 1PX 0.02529 0.13422 -0.40038 0.14715 -0.22188 25 1PY -0.00131 -0.01876 0.08397 -0.01629 0.04885 26 1PZ 0.00859 0.04787 -0.17379 0.05706 -0.09419 27 12 H 1S 0.00669 0.00669 -0.01397 0.00265 -0.01085 28 13 H 1S 0.00014 -0.00045 -0.02484 0.00028 -0.01253 29 14 C 1S 0.00346 -0.00427 -0.00867 -0.00411 -0.01255 30 1PX 0.00329 -0.03243 0.00890 -0.00744 -0.01809 31 1PY 0.00008 -0.00106 -0.02249 0.01002 -0.01463 32 1PZ 0.00161 -0.01397 0.00307 -0.00282 -0.00980 33 15 H 1S 0.00247 0.00896 -0.03450 0.01403 -0.02081 34 16 H 1S 0.00308 0.00879 -0.03344 0.01324 -0.01841 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S -0.00634 0.86532 23 11 C 1S 0.00533 -0.00497 1.11904 24 1PX 0.02230 -0.00258 -0.01087 1.02279 25 1PY 0.00142 -0.00106 -0.05844 0.00959 1.02285 26 1PZ 0.01242 -0.00024 -0.00605 -0.03900 0.00799 27 12 H 1S 0.00099 0.00621 0.55450 0.14629 -0.39621 28 13 H 1S 0.00615 0.00681 0.55477 -0.38188 -0.40005 29 14 C 1S -0.00850 0.00901 0.30559 0.07211 0.49461 30 1PX -0.05374 -0.00530 0.07584 0.66201 -0.04635 31 1PY -0.00757 -0.01365 -0.49406 0.05721 -0.64637 32 1PZ -0.01924 -0.00211 0.03036 0.22508 -0.01895 33 15 H 1S 0.00584 -0.00198 -0.00971 -0.01903 -0.01508 34 16 H 1S 0.00253 -0.00232 -0.00744 -0.01682 -0.01209 26 27 28 29 30 26 1PZ 1.11575 27 12 H 1S -0.69485 0.85613 28 13 H 1S 0.59545 -0.01059 0.86256 29 14 C 1S 0.03021 -0.00745 -0.00971 1.11900 30 1PX 0.22484 -0.01686 -0.01901 -0.01131 1.02289 31 1PY 0.02127 0.01198 0.01494 0.05834 -0.00965 32 1PZ 0.19366 0.00265 -0.01895 -0.00607 -0.03903 33 15 H 1S -0.01898 0.07692 -0.02605 0.55472 -0.38570 34 16 H 1S 0.00264 -0.02616 0.07694 0.55443 0.14284 31 32 33 34 31 1PY 1.02268 32 1PZ -0.00829 1.11568 33 15 H 1S 0.39716 0.59492 0.86254 34 16 H 1S 0.39691 -0.69522 -0.01059 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98508 3 1PY 0.00000 0.00000 1.08817 4 1PZ 0.00000 0.00000 0.00000 1.07105 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85080 7 4 C 1S 0.00000 1.10058 8 1PX 0.00000 0.00000 1.00933 9 1PY 0.00000 0.00000 0.00000 0.99336 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.86249 12 6 C 1S 0.00000 1.10055 13 1PX 0.00000 0.00000 1.00975 14 1PY 0.00000 0.00000 0.00000 0.99279 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05063 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 H 1S 0.86251 17 8 C 1S 0.00000 1.12399 18 1PX 0.00000 0.00000 0.98535 19 1PY 0.00000 0.00000 0.00000 1.08809 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07121 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 0.85077 22 10 H 1S 0.00000 0.86532 23 11 C 1S 0.00000 0.00000 1.11904 24 1PX 0.00000 0.00000 0.00000 1.02279 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02285 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 1.11575 27 12 H 1S 0.00000 0.85613 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 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 1.02268 32 1PZ 0.00000 1.11568 33 15 H 1S 0.00000 0.00000 0.86254 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98508 3 1PY 1.08817 4 1PZ 1.07105 5 2 H 1S 0.86535 6 3 H 1S 0.85080 7 4 C 1S 1.10058 8 1PX 1.00933 9 1PY 0.99336 10 1PZ 1.05076 11 5 H 1S 0.86249 12 6 C 1S 1.10055 13 1PX 1.00975 14 1PY 0.99279 15 1PZ 1.05063 16 7 H 1S 0.86251 17 8 C 1S 1.12399 18 1PX 0.98535 19 1PY 1.08809 20 1PZ 1.07121 21 9 H 1S 0.85077 22 10 H 1S 0.86532 23 11 C 1S 1.11904 24 1PX 1.02279 25 1PY 1.02285 26 1PZ 1.11575 27 12 H 1S 0.85613 28 13 H 1S 0.86256 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02268 32 1PZ 1.11568 33 15 H 1S 0.86254 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268289 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865350 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850803 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154037 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862488 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153722 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862510 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268637 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865321 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280433 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862562 0.000000 0.000000 0.000000 14 C 0.000000 4.280256 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.856150 Mulliken charges: 1 1 C -0.268289 2 H 0.134650 3 H 0.149197 4 C -0.154037 5 H 0.137512 6 C -0.153722 7 H 0.137490 8 C -0.268637 9 H 0.149226 10 H 0.134679 11 C -0.280433 12 H 0.143874 13 H 0.137438 14 C -0.280256 15 H 0.137457 16 H 0.143850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015558 4 C -0.016524 6 C -0.016232 8 C 0.015269 11 C 0.000879 14 C 0.001051 APT charges: 1 1 C -0.268289 2 H 0.134650 3 H 0.149197 4 C -0.154037 5 H 0.137512 6 C -0.153722 7 H 0.137490 8 C -0.268637 9 H 0.149226 10 H 0.134679 11 C -0.280433 12 H 0.143874 13 H 0.137438 14 C -0.280256 15 H 0.137457 16 H 0.143850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015558 4 C -0.016524 6 C -0.016232 8 C 0.015269 11 C 0.000879 14 C 0.001051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= -0.0011 Z= 0.1479 Tot= 0.5510 N-N= 1.440432901924D+02 E-N=-2.461367763654D+02 KE=-2.102691296503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057628 -1.075169 2 O -0.952669 -0.971436 3 O -0.926213 -0.941247 4 O -0.805964 -0.818324 5 O -0.751834 -0.777571 6 O -0.656508 -0.680210 7 O -0.619256 -0.613078 8 O -0.588248 -0.586490 9 O -0.530491 -0.499591 10 O -0.512348 -0.489805 11 O -0.501758 -0.505155 12 O -0.462255 -0.453801 13 O -0.461043 -0.480577 14 O -0.440226 -0.447712 15 O -0.429256 -0.457719 16 O -0.327543 -0.360832 17 O -0.325344 -0.354740 18 V 0.017292 -0.260092 19 V 0.030679 -0.254562 20 V 0.098239 -0.218338 21 V 0.184939 -0.168045 22 V 0.193656 -0.188142 23 V 0.209713 -0.151710 24 V 0.210106 -0.237057 25 V 0.216294 -0.211588 26 V 0.218222 -0.178897 27 V 0.224912 -0.243675 28 V 0.229016 -0.244546 29 V 0.234962 -0.245858 30 V 0.238250 -0.189027 31 V 0.239725 -0.207075 32 V 0.244464 -0.201749 33 V 0.244622 -0.228589 34 V 0.249274 -0.209645 Total kinetic energy from orbitals=-2.102691296503D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.451 -0.024 60.156 -7.661 -0.041 24.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145357 -0.000025183 -0.000012585 2 1 -0.000006343 -0.000003959 -0.000006427 3 1 -0.000017156 0.000000515 -0.000014084 4 6 -0.000051161 0.000095924 0.000066831 5 1 -0.000007282 -0.000001874 -0.000006117 6 6 -0.000032874 -0.000080297 0.000040096 7 1 -0.000009147 0.000001482 -0.000007271 8 6 0.000084474 0.000023983 -0.000007603 9 1 -0.000002849 0.000006320 -0.000000744 10 1 -0.000009294 0.000000613 -0.000004029 11 6 -0.000051386 0.000092842 -0.000028807 12 1 0.000000568 0.000001233 -0.000002072 13 1 0.000020112 -0.000004220 0.000004487 14 6 -0.000085290 -0.000109756 -0.000034256 15 1 0.000014178 0.000000574 0.000005062 16 1 0.000008094 0.000001802 0.000007518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145357 RMS 0.000043174 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 0.329117 1.406529 0.509737 2 1 0 0.222869 2.478234 0.402521 3 1 0 0.046124 1.043629 1.493796 4 6 0 1.231934 0.705224 -0.283006 5 1 0 1.819273 1.233962 -1.032974 6 6 0 1.238567 -0.694210 -0.283266 7 1 0 1.830939 -1.216997 -1.033484 8 6 0 0.342737 -1.404431 0.509221 9 1 0 0.055584 -1.044728 1.493165 10 1 0 0.246039 -2.476903 0.401075 11 6 0 -1.464249 -0.704252 -0.243099 12 1 0 -1.324129 -1.246402 -1.170994 13 1 0 -2.015497 -1.252502 0.511233 14 6 0 -1.469839 0.692064 -0.243401 15 1 0 -2.026476 1.236069 0.510136 16 1 0 -1.334533 1.234630 -1.171851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082282 0.000000 3 H 1.086349 1.811135 0.000000 4 C 1.391168 2.152144 2.162797 0.000000 5 H 2.151814 2.481404 3.092710 1.089488 0.000000 6 C 2.422614 3.400933 2.756802 1.399450 2.148750 7 H 3.394096 4.278169 3.831859 2.148710 2.450986 8 C 2.810994 3.885981 2.655253 2.422590 3.394060 9 H 2.655298 3.691713 2.088379 2.756975 3.832023 10 H 3.885840 4.955191 3.691633 3.400866 4.278093 11 C 2.870247 3.659427 2.890176 3.042633 3.893853 12 H 3.549102 4.329211 3.771332 3.336289 4.006524 13 H 3.545090 4.352067 3.238507 3.874186 4.824162 14 C 2.076997 2.544185 2.332293 2.702095 3.425687 15 H 2.361752 2.571790 2.302236 3.395306 4.143788 16 H 2.371712 2.539822 3.008050 2.767140 3.156862 6 7 8 9 10 6 C 0.000000 7 H 1.089512 0.000000 8 C 1.391029 2.151701 0.000000 9 H 2.162873 3.092817 1.086273 0.000000 10 H 2.152076 2.481377 1.082239 1.811093 0.000000 11 C 2.703133 3.427226 2.078806 2.332473 2.546043 12 H 2.767741 3.158200 2.372033 3.006996 2.539874 13 H 3.395858 4.145176 2.363125 2.301465 2.574071 14 C 3.042829 3.894082 2.871788 2.891197 3.660866 15 H 3.875045 4.824930 3.547593 3.240888 4.354582 16 H 3.336293 4.006224 3.550195 3.772295 4.329871 11 12 13 14 15 11 C 0.000000 12 H 1.083766 0.000000 13 H 1.083268 1.818767 0.000000 14 C 1.396327 2.153906 2.156050 0.000000 15 H 2.155994 3.079311 2.488595 1.083330 0.000000 16 H 2.153757 2.481055 3.079335 1.083838 1.818754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4146034 3.9041345 2.4733750 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1610559860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.050538 -0.000224 0.008205 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) = 0.111571551698 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=5.61D-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=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-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 -0.015646164 -0.003761529 -0.003231377 2 1 -0.000261095 -0.000209026 -0.000179152 3 1 0.001128438 0.000428794 0.000462414 4 6 0.002109895 -0.005586318 -0.002543464 5 1 0.000432801 0.000180988 0.000561259 6 6 0.002073911 0.005623360 -0.002566168 7 1 0.000432073 -0.000177393 0.000559475 8 6 -0.015718646 0.003618208 -0.003207627 9 1 0.001148000 -0.000410987 0.000478018 10 1 -0.000269612 0.000204281 -0.000178353 11 6 0.013959853 -0.007996099 0.005613174 12 1 -0.000859075 0.000318263 -0.000226175 13 1 -0.000776521 0.000314326 -0.000476523 14 6 0.013874638 0.008102305 0.005626892 15 1 -0.000782069 -0.000327038 -0.000477972 16 1 -0.000846428 -0.000322136 -0.000214419 ------------------------------------------------------------------- Cartesian Forces: Max 0.015718646 RMS 0.005027008 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 = 0.000020166 at pt 45 Maximum DWI gradient std dev = 0.028854458 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 0.26136 # 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 0.311864 1.402407 0.505912 2 1 0 0.219904 2.475934 0.400279 3 1 0 0.060745 1.048768 1.502316 4 6 0 1.234229 0.699091 -0.285776 5 1 0 1.825595 1.236764 -1.025661 6 6 0 1.240801 -0.688049 -0.286050 7 1 0 1.837248 -1.219744 -1.026206 8 6 0 0.325407 -1.400445 0.505412 9 1 0 0.070438 -1.049675 1.501791 10 1 0 0.242939 -2.474604 0.398844 11 6 0 -1.448739 -0.712833 -0.236837 12 1 0 -1.335618 -1.243101 -1.175501 13 1 0 -2.027189 -1.249282 0.505892 14 6 0 -1.454433 0.700753 -0.237119 15 1 0 -2.038242 1.232663 0.504782 16 1 0 -1.345894 1.231274 -1.176257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 H 1.086712 1.810144 0.000000 4 C 1.404344 2.157939 2.167167 0.000000 5 H 2.159754 2.479333 3.088804 1.089146 0.000000 6 C 2.420772 3.394712 2.758137 1.387155 2.143342 7 H 3.398509 4.278867 3.833476 2.143314 2.456536 8 C 2.802885 3.879240 2.657538 2.420741 3.398474 9 H 2.657587 3.696700 2.098465 2.758257 3.833588 10 H 3.879102 4.950593 3.696619 3.394658 4.278817 11 C 2.850550 3.654931 2.899384 3.032201 3.891586 12 H 3.541194 4.328274 3.791200 3.341831 4.020628 13 H 3.535905 4.351761 3.260883 3.880688 4.834256 14 C 2.040641 2.522092 2.332919 2.689103 3.415801 15 H 2.356228 2.579897 2.331231 3.408629 4.155902 16 H 2.367939 2.546835 3.030956 2.780865 3.175067 6 7 8 9 10 6 C 0.000000 7 H 1.089165 0.000000 8 C 1.404232 2.159669 0.000000 9 H 2.167232 3.088901 1.086655 0.000000 10 H 2.157913 2.479368 1.082579 1.810158 0.000000 11 C 2.690105 3.417276 2.042385 2.333278 2.523827 12 H 2.781572 3.176462 2.368381 3.030230 2.546959 13 H 3.409093 4.157171 2.357447 2.330600 2.581928 14 C 3.032401 3.891803 2.852055 2.900523 3.656284 15 H 3.881582 4.835044 3.538375 3.263377 4.354176 16 H 3.341746 4.020248 3.542203 3.792185 4.328842 11 12 13 14 15 11 C 0.000000 12 H 1.084007 0.000000 13 H 1.083526 1.818074 0.000000 14 C 1.413597 2.161769 2.163967 0.000000 15 H 2.163901 3.073507 2.481971 1.083596 0.000000 16 H 2.161629 2.474397 3.073589 1.084073 1.818033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4257703 3.9380523 2.4885190 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2390922591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000208 0.000000 0.000161 Rot= 1.000000 0.000000 0.000052 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) = 0.107336623595 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=5.39D-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=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.50D-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=3.67D-09 Max=2.63D-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 -0.032757991 -0.007978295 -0.007417255 2 1 -0.000487387 -0.000407578 -0.000360804 3 1 0.002334747 0.000877703 0.001112090 4 6 0.004072124 -0.010396401 -0.005139626 5 1 0.001034778 0.000455099 0.001247971 6 6 0.003966669 0.010437806 -0.005142180 7 1 0.001036234 -0.000446073 0.001245580 8 6 -0.032830950 0.007706140 -0.007383922 9 1 0.002352495 -0.000854645 0.001116187 10 1 -0.000502397 0.000406308 -0.000362676 11 6 0.029465235 -0.016080406 0.012017002 12 1 -0.001762273 0.000629273 -0.000542960 13 1 -0.001746992 0.000630881 -0.000951535 14 6 0.029323770 0.016315324 0.012054341 15 1 -0.001748523 -0.000653492 -0.000954881 16 1 -0.001749540 -0.000641642 -0.000537332 ------------------------------------------------------------------- Cartesian Forces: Max 0.032830950 RMS 0.010474502 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 = 0.000013370 at pt 17 Maximum DWI gradient std dev = 0.010512376 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 0.52270 # 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 0.294501 1.398234 0.501875 2 1 0 0.216889 2.473579 0.398039 3 1 0 0.075193 1.054152 1.509838 4 6 0 1.236359 0.693739 -0.288500 5 1 0 1.832509 1.239856 -1.017642 6 6 0 1.242877 -0.682676 -0.288775 7 1 0 1.844176 -1.222775 -1.018199 8 6 0 0.308006 -1.396416 0.501391 9 1 0 0.084987 -1.054917 1.509345 10 1 0 0.239836 -2.472256 0.396591 11 6 0 -1.433095 -0.721291 -0.230415 12 1 0 -1.346545 -1.239292 -1.179332 13 1 0 -2.038558 -1.245481 0.500263 14 6 0 -1.438863 0.709337 -0.230680 15 1 0 -2.049620 1.228723 0.499134 16 1 0 -1.356744 1.227383 -1.180051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083131 0.000000 3 H 1.087418 1.808576 0.000000 4 C 1.417075 2.162981 2.170766 0.000000 5 H 2.167830 2.477187 3.083958 1.088708 0.000000 6 C 2.419655 3.389147 2.759541 1.376431 2.138935 7 H 3.403205 4.279817 3.834666 2.138909 2.462658 8 C 2.794683 3.872448 2.660160 2.419611 3.403161 9 H 2.660233 3.701714 2.109091 2.759657 3.834772 10 H 3.872308 4.945889 3.701618 3.389091 4.279771 11 C 2.830764 3.650288 2.907853 3.021865 3.889729 12 H 3.532143 4.326412 3.809574 3.346877 4.034687 13 H 3.525960 4.350736 3.282605 3.886876 4.844182 14 C 2.003938 2.499871 2.332523 2.675892 3.406264 15 H 2.350243 2.587847 2.359412 3.421145 4.167932 16 H 2.363191 2.553369 3.052204 2.793531 3.193410 6 7 8 9 10 6 C 0.000000 7 H 1.088727 0.000000 8 C 1.416959 2.167746 0.000000 9 H 2.170832 3.084056 1.087350 0.000000 10 H 2.162964 2.477245 1.083080 1.808605 0.000000 11 C 2.676886 3.407725 2.005684 2.332947 2.501542 12 H 2.794283 3.194830 2.363696 3.051600 2.553495 13 H 3.421571 4.169157 2.351414 2.358814 2.589750 14 C 3.022053 3.889934 2.832256 2.909020 3.651579 15 H 3.887774 4.844976 3.528422 3.285130 4.353087 16 H 3.346748 4.034273 3.533124 3.810555 4.326915 11 12 13 14 15 11 C 0.000000 12 H 1.084554 0.000000 13 H 1.084091 1.816579 0.000000 14 C 1.430639 2.169243 2.171457 0.000000 15 H 2.171382 3.066376 2.474229 1.084166 0.000000 16 H 2.169094 2.466696 3.066493 1.084629 1.816519 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4370367 3.9729174 2.5034305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3256648824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000158 -0.000001 0.000164 Rot= 1.000000 0.000000 0.000068 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) = 0.100430668355 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.11D-04 Max=9.39D-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=2.63D-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=9.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.73D-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 -0.046145459 -0.011601895 -0.011343249 2 1 -0.000725571 -0.000573980 -0.000531675 3 1 0.003155977 0.001247048 0.001414580 4 6 0.005034720 -0.012374504 -0.006869002 5 1 0.001578836 0.000719851 0.001892658 6 6 0.004911045 0.012426456 -0.006868217 7 1 0.001582923 -0.000705989 0.001890479 8 6 -0.046249490 0.011218244 -0.011302028 9 1 0.003177558 -0.001216551 0.001421812 10 1 -0.000744985 0.000571587 -0.000535130 11 6 0.041985228 -0.021737654 0.017389999 12 1 -0.002324122 0.000953918 -0.000669604 13 1 -0.002362918 0.000960429 -0.001330698 14 6 0.041794753 0.022074204 0.017436836 15 1 -0.002362211 -0.000989635 -0.001335001 16 1 -0.002306285 -0.000971529 -0.000661758 ------------------------------------------------------------------- Cartesian Forces: Max 0.046249490 RMS 0.014709073 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 = 0.000021099 at pt 28 Maximum DWI gradient std dev = 0.006528486 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 0.78404 # 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 0.277046 1.393787 0.497389 2 1 0 0.213398 2.471005 0.395537 3 1 0 0.088911 1.059636 1.516098 4 6 0 1.238128 0.689394 -0.291027 5 1 0 1.839877 1.243283 -1.008864 6 6 0 1.244603 -0.678312 -0.291301 7 1 0 1.851566 -1.226138 -1.009429 8 6 0 0.290510 -1.392114 0.496920 9 1 0 0.098799 -1.060270 1.515638 10 1 0 0.236259 -2.469695 0.394072 11 6 0 -1.417100 -0.729301 -0.223744 12 1 0 -1.356520 -1.234956 -1.182307 13 1 0 -2.048989 -1.241135 0.494552 14 6 0 -1.422940 0.717474 -0.223992 15 1 0 -2.060046 1.224249 0.493405 16 1 0 -1.366637 1.222971 -1.182991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 H 1.088494 1.806410 0.000000 4 C 1.428792 2.166929 2.173357 0.000000 5 H 2.175750 2.474889 3.078156 1.088203 0.000000 6 C 2.419048 3.384277 2.760938 1.367722 2.135831 7 H 3.407876 4.280933 3.835362 2.135807 2.469448 8 C 2.785934 3.865219 2.662789 2.418991 3.407821 9 H 2.662893 3.706436 2.119929 2.761057 3.835469 10 H 3.865078 4.940753 3.706323 3.384220 4.280890 11 C 2.810279 3.644722 2.914689 3.011222 3.887853 12 H 3.521393 4.323006 3.825678 3.351075 4.048296 13 H 3.514721 4.348354 3.302684 3.892199 4.853439 14 C 1.966658 2.477154 2.330382 2.662060 3.396833 15 H 2.343237 2.594711 2.385584 3.432106 4.179302 16 H 2.356810 2.558486 3.070892 2.804480 3.211303 6 7 8 9 10 6 C 0.000000 7 H 1.088221 0.000000 8 C 1.428670 2.175668 0.000000 9 H 2.173428 3.078258 1.088421 0.000000 10 H 2.166921 2.474968 1.083836 1.806456 0.000000 11 C 2.663049 3.398282 1.968403 2.330867 2.478762 12 H 2.805278 3.212752 2.357374 3.070403 2.558612 13 H 3.432504 4.180492 2.344367 2.385021 2.596501 14 C 3.011401 3.888049 2.811759 2.915883 3.645955 15 H 3.893097 4.854236 3.517169 3.305238 4.350644 16 H 3.350905 4.047850 3.522344 3.826656 4.323446 11 12 13 14 15 11 C 0.000000 12 H 1.085450 0.000000 13 H 1.084991 1.814224 0.000000 14 C 1.446787 2.175951 2.178162 0.000000 15 H 2.178081 3.057883 2.465409 1.085072 0.000000 16 H 2.175791 2.457948 3.058034 1.085531 1.814144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4497107 4.0101900 2.5187974 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4333158450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000111 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) = 0.916639278222E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=8.71D-05 Max=7.84D-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=2.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.24D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.18D-08 Max=6.33D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.20D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.92D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054694748 -0.014458113 -0.014765760 2 1 -0.000994426 -0.000723078 -0.000699920 3 1 0.003489136 0.001471945 0.001365095 4 6 0.004863806 -0.011822823 -0.007522195 5 1 0.001969252 0.000934235 0.002424206 6 6 0.004747237 0.011875449 -0.007520176 7 1 0.001975728 -0.000916993 0.002422424 8 6 -0.054837489 0.014008848 -0.014721441 9 1 0.003514261 -0.001439028 0.001373280 10 1 -0.001016993 0.000718929 -0.000704143 11 6 0.050579837 -0.024256485 0.021285056 12 1 -0.002463159 0.001242173 -0.000583013 13 1 -0.002525446 0.001252508 -0.001554787 14 6 0.050355574 0.024657190 0.021335110 15 1 -0.002521733 -0.001284239 -0.001559465 16 1 -0.002440836 -0.001260519 -0.000574271 ------------------------------------------------------------------- Cartesian Forces: Max 0.054837489 RMS 0.017423561 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 = 0.000018862 at pt 45 Maximum DWI gradient std dev = 0.004541764 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 1.04537 # 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 0.259554 1.389057 0.492430 2 1 0 0.209279 2.468190 0.392700 3 1 0 0.101587 1.065103 1.520978 4 6 0 1.239505 0.685976 -0.293331 5 1 0 1.847564 1.247012 -0.999341 6 6 0 1.245947 -0.674879 -0.293604 7 1 0 1.859280 -1.229799 -0.999912 8 6 0 0.272968 -1.387527 0.491974 9 1 0 0.111570 -1.065618 1.520550 10 1 0 0.232054 -2.466898 0.391219 11 6 0 -1.400773 -0.736784 -0.216823 12 1 0 -1.365265 -1.230138 -1.184331 13 1 0 -2.058160 -1.236297 0.488909 14 6 0 -1.406685 0.725085 -0.217056 15 1 0 -2.069200 1.219294 0.487746 16 1 0 -1.375297 1.218088 -1.184982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084897 0.000000 3 H 1.089868 1.803681 0.000000 4 C 1.439461 2.169860 2.174928 0.000000 5 H 2.183422 2.472455 3.071406 1.087634 0.000000 6 C 2.418812 3.380026 2.762210 1.360870 2.133933 7 H 3.412421 4.282172 3.835485 2.133910 2.476839 8 C 2.776616 3.857521 2.665260 2.418741 3.412355 9 H 2.665401 3.710714 2.130745 2.762333 3.835595 10 H 3.857381 4.935141 3.710580 3.379967 4.282132 11 C 2.789073 3.638083 2.919561 3.000195 3.885804 12 H 3.508810 4.317852 3.839073 3.354133 4.061128 13 H 3.502042 4.344394 3.320560 3.896361 4.861727 14 C 1.928881 2.453886 2.326212 2.647578 3.387405 15 H 2.334938 2.600046 2.409079 3.441226 4.189658 16 H 2.348548 2.561779 3.086553 2.813428 3.228332 6 7 8 9 10 6 C 0.000000 7 H 1.087651 0.000000 8 C 1.439336 2.183343 0.000000 9 H 2.175004 3.071510 1.089790 0.000000 10 H 2.169860 2.472553 1.084835 1.803743 0.000000 11 C 2.648557 3.388840 1.930614 2.326753 2.455429 12 H 2.814274 3.229814 2.349165 3.086177 2.561905 13 H 3.441605 4.190819 2.336031 2.408556 2.601731 14 C 3.000369 3.885996 2.790536 2.920786 3.639261 15 H 3.897255 4.862524 3.504467 3.323141 4.346619 16 H 3.353923 4.060652 3.509728 3.840051 4.318230 11 12 13 14 15 11 C 0.000000 12 H 1.086614 0.000000 13 H 1.086153 1.811042 0.000000 14 C 1.461882 2.181796 2.183993 0.000000 15 H 2.183908 3.048128 2.455616 1.086239 0.000000 16 H 2.181629 2.448247 3.048314 1.086700 1.810944 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4641696 4.0501914 2.5347843 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5658836760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000064 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) = 0.817893473733E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=9.50D-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=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.89D-05 Max=6.70D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.91D-07 Max=2.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.71D-08 Max=3.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.57D-09 Max=5.92D-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 -0.059407739 -0.016570072 -0.017610121 2 1 -0.001273213 -0.000848408 -0.000861681 3 1 0.003451118 0.001571329 0.001102312 4 6 0.003971476 -0.010014940 -0.007431263 5 1 0.002213548 0.001093612 0.002841850 6 6 0.003873169 0.010061116 -0.007428543 7 1 0.002221880 -0.001074346 0.002840609 8 6 -0.059591389 0.016091692 -0.017568758 9 1 0.003478281 -0.001539337 0.001110578 10 1 -0.001297949 0.000842314 -0.000866220 11 6 0.055938541 -0.024501798 0.023916626 12 1 -0.002292283 0.001468656 -0.000371902 13 1 -0.002358668 0.001481122 -0.001635060 14 6 0.055692327 0.024936333 0.023964088 15 1 -0.002352106 -0.001512189 -0.001639481 16 1 -0.002266994 -0.001485084 -0.000363035 ------------------------------------------------------------------- Cartesian Forces: Max 0.059591389 RMS 0.018971702 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 = 0.000014041 at pt 45 Maximum DWI gradient std dev = 0.003312207 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 1.30670 # 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 0.242079 1.384072 0.487006 2 1 0 0.204447 2.465141 0.389479 3 1 0 0.113006 1.070462 1.524454 4 6 0 1.240488 0.683348 -0.295412 5 1 0 1.855464 1.251000 -0.989075 6 6 0 1.246904 -0.672239 -0.295685 7 1 0 1.867211 -1.233719 -0.989649 8 6 0 0.255434 -1.382681 0.486561 9 1 0 0.123082 -1.070872 1.524054 10 1 0 0.227135 -2.463872 0.387982 11 6 0 -1.384162 -0.743710 -0.209670 12 1 0 -1.372593 -1.224902 -1.185388 13 1 0 -2.065870 -1.231039 0.483482 14 6 0 -1.390147 0.732138 -0.209891 15 1 0 -2.076885 1.213933 0.482304 16 1 0 -1.382535 1.212800 -1.186008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086111 0.000000 3 H 1.091471 1.800461 0.000000 4 C 1.449143 2.171921 2.175542 0.000000 5 H 2.190785 2.469900 3.063753 1.087011 0.000000 6 C 2.418821 3.376287 2.763265 1.355602 2.133069 7 H 3.416782 4.283496 3.834997 2.133048 2.484747 8 C 2.766786 3.849384 2.667474 2.418737 3.416705 9 H 2.667655 3.714467 2.141358 2.763393 3.835108 10 H 3.849247 4.929065 3.714311 3.376227 4.283458 11 C 2.767214 3.630341 2.922314 2.988751 3.883492 12 H 3.494397 4.310879 3.849538 3.355841 4.072957 13 H 3.487900 4.338770 3.335871 3.899174 4.868861 14 C 1.890725 2.430076 2.319889 2.632477 3.377919 15 H 2.325201 2.603577 2.429461 3.448380 4.198773 16 H 2.338307 2.563011 3.098953 2.820236 3.244207 6 7 8 9 10 6 C 0.000000 7 H 1.087027 0.000000 8 C 1.449016 2.190710 0.000000 9 H 2.175623 3.063855 1.091391 0.000000 10 H 2.171930 2.470019 1.086044 1.800537 0.000000 11 C 2.633441 3.379335 1.892432 2.320479 2.431547 12 H 2.821129 3.245723 2.338969 3.098684 2.563136 13 H 3.448743 4.199911 2.326254 2.428983 2.605162 14 C 2.988925 3.883684 2.768654 2.923572 3.631464 15 H 3.900062 4.869655 3.490291 3.338478 4.340927 16 H 3.355592 4.072452 3.495276 3.850517 4.311195 11 12 13 14 15 11 C 0.000000 12 H 1.087982 0.000000 13 H 1.087509 1.807152 0.000000 14 C 1.475860 2.186758 2.188934 0.000000 15 H 2.188849 3.037292 2.444997 1.087598 0.000000 16 H 2.186589 2.437723 3.037515 1.088071 1.807038 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4805964 4.0930218 2.5514589 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7251229634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000017 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) = 0.713447388073E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=5.67D-05 Max=5.74D-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=2.72D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.99D-08 Max=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-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 -0.061356106 -0.017956493 -0.019823177 2 1 -0.001536067 -0.000941238 -0.001010459 3 1 0.003176735 0.001580699 0.000745323 4 6 0.002758394 -0.007919485 -0.006938611 5 1 0.002341929 0.001201738 0.003162729 6 6 0.002679770 0.007955831 -0.006935242 7 1 0.002351536 -0.001181546 0.003162121 8 6 -0.061580276 0.017475256 -0.019789968 9 1 0.003204395 -0.001551639 0.000752907 10 1 -0.001562157 0.000933354 -0.001015061 11 6 0.058810165 -0.023396434 0.025538613 12 1 -0.001936927 0.001629300 -0.000114376 13 1 -0.001999169 0.001640089 -0.001601849 14 6 0.058548467 0.023841637 0.025578704 15 1 -0.001990387 -0.001668587 -0.001605632 16 1 -0.001910304 -0.001642481 -0.000106022 ------------------------------------------------------------------- Cartesian Forces: Max 0.061580276 RMS 0.019693084 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 = 0.000010213 at pt 45 Maximum DWI gradient std dev = 0.002480926 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 1.56803 # 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 0.224668 1.378880 0.481144 2 1 0 0.198873 2.461887 0.385842 3 1 0 0.123051 1.075661 1.526581 4 6 0 1.241091 0.681354 -0.297283 5 1 0 1.863503 1.255206 -0.978055 6 6 0 1.247487 -0.670236 -0.297555 7 1 0 1.875284 -1.237856 -0.978629 8 6 0 0.237955 -1.377623 0.480707 9 1 0 0.133218 -1.075979 1.526206 10 1 0 0.221472 -2.460647 0.384330 11 6 0 -1.367323 -0.750080 -0.202307 12 1 0 -1.378414 -1.219310 -1.185526 13 1 0 -2.072033 -1.225440 0.478395 14 6 0 -1.373384 0.738634 -0.202518 15 1 0 -2.083017 1.208242 0.477205 16 1 0 -1.388268 1.207169 -1.186119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087498 0.000000 3 H 1.093255 1.796846 0.000000 4 C 1.457946 2.173287 2.175310 0.000000 5 H 2.197802 2.467242 3.055259 1.086348 0.000000 6 C 2.418968 3.372954 2.764053 1.351605 2.133045 7 H 3.420932 4.284885 3.833896 2.133026 2.493090 8 C 2.756535 3.840881 2.669393 2.418871 3.420845 9 H 2.669616 3.717693 2.151664 2.764185 3.834010 10 H 3.840748 4.922586 3.717512 3.372891 4.284848 11 C 2.744815 3.621550 2.922943 2.976886 3.880875 12 H 3.478255 4.302121 3.857048 3.356086 4.083663 13 H 3.472366 4.331508 3.348455 3.900556 4.874761 14 C 1.852317 2.405777 2.311425 2.616819 3.368343 15 H 2.313989 2.605187 2.446529 3.453570 4.206543 16 H 2.326116 2.562108 3.108074 2.824897 3.258774 6 7 8 9 10 6 C 0.000000 7 H 1.086363 0.000000 8 C 1.457821 2.197736 0.000000 9 H 2.175392 3.055356 1.093173 0.000000 10 H 2.173303 2.467381 1.087429 1.796935 0.000000 11 C 2.617762 3.369733 1.853979 2.312054 2.407167 12 H 2.825834 3.260323 2.326810 3.107905 2.562226 13 H 3.453921 4.207658 2.314997 2.446095 2.606674 14 C 2.977064 3.881070 2.746225 2.924236 3.622617 15 H 3.901435 4.875552 3.474712 3.351085 4.333595 16 H 3.355801 4.083133 3.479089 3.858030 4.302377 11 12 13 14 15 11 C 0.000000 12 H 1.089504 0.000000 13 H 1.089008 1.802714 0.000000 14 C 1.488726 2.190862 2.193021 0.000000 15 H 2.192939 3.025583 2.433707 1.089098 0.000000 16 H 2.190696 2.426499 3.025844 1.089596 1.802589 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990301 4.1386390 2.5688217 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9112199384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000027 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) = 0.607107497822E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.75D-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=4.92D-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=1.98D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.83D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.58D-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 -0.061234612 -0.018637398 -0.021372717 2 1 -0.001761861 -0.000996274 -0.001141596 3 1 0.002769220 0.001531663 0.000370889 4 6 0.001473732 -0.006009181 -0.006258220 5 1 0.002381747 0.001264027 0.003401874 6 6 0.001411580 0.006034771 -0.006254145 7 1 0.002392039 -0.001243768 0.003401966 8 6 -0.061497295 0.018172793 -0.021352061 9 1 0.002796005 -0.001506539 0.000377178 10 1 -0.001788618 0.000986982 -0.001146135 11 6 0.059689416 -0.021534220 0.026316503 12 1 -0.001493155 0.001728760 0.000138651 13 1 -0.001548510 0.001732229 -0.001485272 14 6 0.059415367 0.021971733 0.026345308 15 1 -0.001538359 -0.001757242 -0.001488221 16 1 -0.001466695 -0.001738335 0.000145997 ------------------------------------------------------------------- Cartesian Forces: Max 0.061497295 RMS 0.019789338 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= -0.0039171998 Current lowest Hessian eigenvalue = 0.0002888774 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007950 at pt 45 Maximum DWI gradient std dev = 0.001970437 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 1.82937 # 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 0.207366 1.373536 0.474877 2 1 0 0.192562 2.458476 0.381758 3 1 0 0.131689 1.080689 1.527462 4 6 0 1.241337 0.679847 -0.298965 5 1 0 1.871640 1.259600 -0.966239 6 6 0 1.247717 -0.668723 -0.299235 7 1 0 1.883458 -1.242181 -0.966812 8 6 0 0.220572 -1.372408 0.474443 9 1 0 0.141944 -1.080929 1.527107 10 1 0 0.215069 -2.457269 0.380230 11 6 0 -1.350313 -0.755914 -0.194757 12 1 0 -1.382728 -1.213408 -1.184834 13 1 0 -2.076653 -1.219565 0.473744 14 6 0 -1.356454 0.744590 -0.194961 15 1 0 -2.087603 1.202288 0.472546 16 1 0 -1.392494 1.201239 -1.185403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089029 0.000000 3 H 1.095181 1.792942 0.000000 4 C 1.465992 2.174128 2.174357 0.000000 5 H 2.204452 2.464489 3.045979 1.085657 0.000000 6 C 2.419174 3.369937 2.764559 1.348586 2.133684 7 H 3.424870 4.286331 3.832209 2.133667 2.501810 8 C 2.745976 3.832107 2.671036 2.419065 3.424771 9 H 2.671305 3.720454 2.161643 2.764695 3.832323 10 H 3.831982 4.915796 3.720247 3.369871 4.286295 11 C 2.722009 3.611805 2.921554 2.964612 3.877947 12 H 3.460537 4.291675 3.861721 3.354832 4.093222 13 H 3.455564 4.322706 3.358313 3.900501 4.879430 14 C 1.813777 2.381062 2.300928 2.600679 3.358675 15 H 2.301350 2.604880 2.460262 3.456880 4.212956 16 H 2.312092 2.559109 3.114050 2.827489 3.272005 6 7 8 9 10 6 C 0.000000 7 H 1.085670 0.000000 8 C 1.465871 2.204397 0.000000 9 H 2.174436 3.046064 1.095100 0.000000 10 H 2.174150 2.464646 1.088958 1.793038 0.000000 11 C 2.601592 3.360030 1.815372 2.301582 2.382360 12 H 2.828464 3.273581 2.312803 3.113969 2.559213 13 H 3.457219 4.214047 2.302305 2.459871 2.606271 14 C 2.964799 3.878150 2.723380 2.922881 3.612815 15 H 3.901370 4.880215 3.457851 3.360960 4.324716 16 H 3.354515 4.092670 3.461320 3.862707 4.291870 11 12 13 14 15 11 C 0.000000 12 H 1.091148 0.000000 13 H 1.090612 1.797902 0.000000 14 C 1.500517 2.194150 2.196306 0.000000 15 H 2.196233 3.013194 2.421878 1.090702 0.000000 16 H 2.193994 2.414666 3.013493 1.091240 1.797769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5194086 4.1869211 2.5868275 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1233633460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000068 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) = 0.501830565506E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.34D-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 -0.059419340 -0.018626907 -0.022232592 2 1 -0.001934979 -0.001010302 -0.001252047 3 1 0.002301105 0.001448857 0.000024810 4 6 0.000253812 -0.004440946 -0.005503056 5 1 0.002353606 0.001285575 0.003568079 6 6 0.000203380 0.004456250 -0.005498268 7 1 0.002364000 -0.001265930 0.003568916 8 6 -0.059716997 0.018194476 -0.022228059 9 1 0.002325881 -0.001427987 0.000029350 10 1 -0.001961786 0.001000127 -0.001256466 11 6 0.058845231 -0.019238269 0.026334306 12 1 -0.001029036 0.001774193 0.000356977 13 1 -0.001076162 0.001763430 -0.001310803 14 6 0.058560834 0.019652549 0.026348813 15 1 -0.001065543 -0.001784743 -0.001312867 16 1 -0.001004007 -0.001780375 0.000362908 ------------------------------------------------------------------- Cartesian Forces: Max 0.059716997 RMS 0.019358302 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 = 0.000006804 at pt 67 Maximum DWI gradient std dev = 0.001662575 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 2.09072 # 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 0.190207 1.368104 0.468236 2 1 0 0.185524 2.454962 0.377177 3 1 0 0.138955 1.085580 1.527218 4 6 0 1.241248 0.678704 -0.300476 5 1 0 1.879879 1.264166 -0.953544 6 6 0 1.247614 -0.667576 -0.300745 7 1 0 1.891733 -1.246679 -0.954112 8 6 0 0.203322 -1.367098 0.467801 9 1 0 0.149292 -1.085754 1.526877 10 1 0 0.207938 -2.453791 0.375634 11 6 0 -1.333183 -0.761235 -0.187038 12 1 0 -1.385591 -1.207211 -1.183415 13 1 0 -2.079790 -1.213460 0.469602 14 6 0 -1.339409 0.750029 -0.187240 15 1 0 -2.090703 1.196112 0.468398 16 1 0 -1.395273 1.195026 -1.183965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090676 0.000000 3 H 1.097219 1.788847 0.000000 4 C 1.473390 2.174594 2.172802 0.000000 5 H 2.210713 2.461635 3.035933 1.084948 0.000000 6 C 2.419388 3.367174 2.764803 1.346295 2.134838 7 H 3.428609 4.287846 3.829970 2.134823 2.510874 8 C 2.735234 3.823176 2.672478 2.419266 3.428501 9 H 2.672791 3.722874 2.171359 2.764941 3.830084 10 H 3.823058 4.908805 3.722641 3.367103 4.287809 11 C 2.698923 3.601213 2.918320 2.951947 3.874732 12 H 3.441416 4.279645 3.863763 3.352095 4.101688 13 H 3.437639 4.312484 3.365556 3.899051 4.882924 14 C 1.775216 2.356010 2.288563 2.584125 3.348936 15 H 2.287386 2.602736 2.470767 3.458436 4.218065 16 H 2.296404 2.554119 3.117106 2.828142 3.283975 6 7 8 9 10 6 C 0.000000 7 H 1.084960 0.000000 8 C 1.473276 2.210672 0.000000 9 H 2.172876 3.036002 1.097140 0.000000 10 H 2.174621 2.461810 1.090605 1.788946 0.000000 11 C 2.584998 3.350245 1.776719 2.289225 2.357202 12 H 2.829148 3.285572 2.297111 3.117098 2.554198 13 H 3.458763 4.219130 2.288275 2.470414 2.604026 14 C 2.952148 3.874947 2.700245 2.919679 3.602163 15 H 3.899907 4.883704 3.439854 3.368214 4.314412 16 H 3.351748 4.101117 3.442138 3.864751 4.279778 11 12 13 14 15 11 C 0.000000 12 H 1.092890 0.000000 13 H 1.092293 1.792879 0.000000 14 C 1.511277 2.196654 2.198839 0.000000 15 H 2.198781 3.000272 2.409598 1.092380 0.000000 16 H 2.196514 2.402257 3.000608 1.092979 1.792743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5416146 4.2377212 2.6054048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3602597077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400206958808E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.39D-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= 14 RMS=1.95D-08 Max=9.28D-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 -0.056074794 -0.017923261 -0.022369208 2 1 -0.002043801 -0.000981013 -0.001339697 3 1 0.001822613 0.001350847 -0.000266325 4 6 -0.000826645 -0.003220108 -0.004726596 5 1 0.002272003 0.001269836 0.003664153 6 6 -0.000870145 0.003226412 -0.004721203 7 1 0.002281921 -0.001251363 0.003665755 8 6 -0.056401718 0.017536258 -0.022383311 9 1 0.001844498 -0.001334087 -0.000263820 10 1 -0.002070061 0.000970554 -0.001343961 11 6 0.056383520 -0.016663843 0.025616663 12 1 -0.000592048 0.001772091 0.000523612 13 1 -0.000628845 0.001739737 -0.001098861 14 6 0.056091557 0.017041137 0.025614955 15 1 -0.000618610 -0.001757615 -0.001100073 16 1 -0.000569445 -0.001775581 0.000527916 ------------------------------------------------------------------- Cartesian Forces: Max 0.056401718 RMS 0.018433445 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 = 0.000006514 at pt 29 Maximum DWI gradient std dev = 0.001490086 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 2.35207 # 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 0.173230 1.362653 0.461243 2 1 0 0.177761 2.451411 0.372017 3 1 0 0.144928 1.090417 1.525972 4 6 0 1.240839 0.677827 -0.301839 5 1 0 1.888266 1.268907 -0.939814 6 6 0 1.247191 -0.666698 -0.302106 7 1 0 1.900156 -1.251353 -0.940375 8 6 0 0.186238 -1.361761 0.460800 9 1 0 0.155341 -1.090535 1.525638 10 1 0 0.200079 -2.450278 0.370458 11 6 0 -1.315977 -0.766054 -0.179164 12 1 0 -1.387098 -1.200701 -1.181374 13 1 0 -2.081533 -1.207140 0.466023 14 6 0 -1.322296 0.754960 -0.179369 15 1 0 -2.092411 1.189729 0.464816 16 1 0 -1.396701 1.188505 -1.181910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092417 0.000000 3 H 1.099346 1.784655 0.000000 4 C 1.480227 2.174814 2.170747 0.000000 5 H 2.216551 2.458667 3.025092 1.084228 0.000000 6 C 2.419579 3.364629 2.764834 1.344540 2.136403 7 H 3.432177 4.289461 3.827216 2.136390 2.520289 8 C 2.724445 3.814214 2.673850 2.419446 3.432060 9 H 2.674208 3.725147 2.180977 2.764974 3.827329 10 H 3.814107 4.901740 3.724886 3.364551 4.289421 11 C 2.675678 3.589865 2.913455 2.938902 3.871283 12 H 3.421053 4.266114 3.863425 3.347910 4.109176 13 H 3.418745 4.300958 3.370370 3.896263 4.885335 14 C 1.736742 2.330696 2.274526 2.567218 3.339180 15 H 2.272234 2.598872 2.478226 3.458375 4.221972 16 H 2.279247 2.547264 3.117510 2.827001 3.294858 6 7 8 9 10 6 C 0.000000 7 H 1.084238 0.000000 8 C 1.480122 2.216529 0.000000 9 H 2.170812 3.025138 1.099271 0.000000 10 H 2.174844 2.458855 1.092348 1.784753 0.000000 11 C 2.568038 3.340430 1.738123 2.275173 2.331764 12 H 2.828029 3.296466 2.279926 3.117557 2.547303 13 H 3.458686 4.223004 2.273042 2.477899 2.600053 14 C 2.939122 3.871514 2.676938 2.914843 3.590750 15 H 3.897106 4.886107 3.420871 3.373031 4.302798 16 H 3.347537 4.108591 3.421703 3.864411 4.266181 11 12 13 14 15 11 C 0.000000 12 H 1.094715 0.000000 13 H 1.094029 1.787791 0.000000 14 C 1.521027 2.198368 2.200638 0.000000 15 H 2.200602 2.986899 2.396895 1.094110 0.000000 16 H 2.198253 2.389226 2.987272 1.094799 1.787658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655057 4.2908992 2.6244656 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6204590508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000203 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) = 0.304757465500E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-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=3.71D-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=6.67D-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 -0.051230329 -0.016504348 -0.021735366 2 1 -0.002078800 -0.000906174 -0.001402782 3 1 0.001368873 0.001251578 -0.000487316 4 6 -0.001720771 -0.002293935 -0.003949040 5 1 0.002146603 0.001217881 0.003687140 6 6 -0.001761560 0.002293053 -0.003943306 7 1 0.002155447 -0.001201049 0.003689492 8 6 -0.051577329 0.016174458 -0.021769042 9 1 0.001387250 -0.001238477 -0.000486964 10 1 -0.002103880 0.000896047 -0.001406851 11 6 0.052294074 -0.013870783 0.024146011 12 1 -0.000215559 0.001726473 0.000629298 13 1 -0.000238534 0.001665445 -0.000865237 14 6 0.052000021 0.014198502 0.024127758 15 1 -0.000229410 -0.001680463 -0.000865687 16 1 -0.000196096 -0.001728208 0.000631893 ------------------------------------------------------------------- Cartesian Forces: Max 0.052294074 RMS 0.017008453 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 = 0.000006753 at pt 29 Maximum DWI gradient std dev = 0.001431646 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 2.61342 # 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 0.156479 1.357270 0.453903 2 1 0 0.169238 2.447901 0.366128 3 1 0 0.149725 1.095355 1.523830 4 6 0 1.240114 0.677143 -0.303068 5 1 0 1.896921 1.273848 -0.924779 6 6 0 1.246452 -0.666016 -0.303333 7 1 0 1.908845 -1.256228 -0.925330 8 6 0 0.169364 -1.356481 0.453445 9 1 0 0.160205 -1.095424 1.523494 10 1 0 0.191455 -2.446808 0.364553 11 6 0 -1.298740 -0.770358 -0.171139 12 1 0 -1.387365 -1.193807 -1.178811 13 1 0 -2.081986 -1.200585 0.463064 14 6 0 -1.305159 0.759368 -0.171353 15 1 0 -2.092830 1.183116 0.461856 16 1 0 -1.396896 1.181605 -1.179339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094231 0.000000 3 H 1.101540 1.780459 0.000000 4 C 1.486554 2.174899 2.168272 0.000000 5 H 2.221905 2.455551 3.013343 1.083503 0.000000 6 C 2.419738 3.362298 2.764735 1.343173 2.138312 7 H 3.435614 4.291231 3.823980 2.138301 2.530104 8 C 2.713782 3.805384 2.675371 2.419595 3.435489 9 H 2.675771 3.727564 2.190804 2.764873 3.824092 10 H 3.805289 4.894760 3.727276 3.362212 4.291186 11 C 2.652384 3.577821 2.907207 2.925481 3.867687 12 H 3.399589 4.251104 3.860981 3.342308 4.115870 13 H 3.399034 4.288223 3.372996 3.892193 4.886781 14 C 1.698475 2.305184 2.259031 2.550005 3.329513 15 H 2.256055 2.593414 2.482850 3.456824 4.224820 16 H 2.260820 2.538651 3.115541 2.824208 3.304926 6 7 8 9 10 6 C 0.000000 7 H 1.083510 0.000000 8 C 1.486463 2.221905 0.000000 9 H 2.168322 3.013360 1.101472 0.000000 10 H 2.174928 2.455750 1.094168 1.780551 0.000000 11 C 2.550757 3.330686 1.699698 2.259639 2.306107 12 H 2.825246 3.306531 2.261443 3.115623 2.538632 13 H 3.457112 4.225809 2.256762 2.482538 2.594477 14 C 2.925723 3.867936 2.653566 2.908618 3.578634 15 H 3.893020 4.887544 3.401051 3.375646 4.289962 16 H 3.341912 4.115273 3.400152 3.861960 4.251099 11 12 13 14 15 11 C 0.000000 12 H 1.096616 0.000000 13 H 1.095802 1.782778 0.000000 14 C 1.529740 2.199232 2.201673 0.000000 15 H 2.201664 2.973084 2.383726 1.095874 0.000000 16 H 2.199151 2.375431 2.973494 1.096692 1.782652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909275 4.3463418 2.6439035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9025140307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000178 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) = 0.218112133852E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=7.82D-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 -0.044831722 -0.014328368 -0.020269948 2 1 -0.002030375 -0.000783254 -0.001439327 3 1 0.000965091 0.001161792 -0.000629071 4 6 -0.002387951 -0.001595732 -0.003170824 5 1 0.001982794 0.001127331 0.003627429 6 6 -0.002429441 0.001589943 -0.003165190 7 1 0.001989936 -0.001112547 0.003630464 8 6 -0.045184130 0.014065640 -0.020321726 9 1 0.000979625 -0.001151696 -0.000630792 10 1 -0.002053532 0.000774045 -0.001443119 11 6 0.046483305 -0.010871137 0.021874706 12 1 0.000075923 0.001637327 0.000669165 13 1 0.000071845 0.001541723 -0.000622004 14 6 0.046197492 0.011137950 0.021841910 15 1 0.000079314 -0.001554635 -0.000621810 16 1 0.000091826 -0.001638380 0.000670138 ------------------------------------------------------------------- Cartesian Forces: Max 0.046483305 RMS 0.015052410 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 = 0.000007286 at pt 19 Maximum DWI gradient std dev = 0.001508790 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 2.87478 # 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 0.140022 1.352086 0.446189 2 1 0 0.159852 2.444549 0.359221 3 1 0 0.153493 1.100672 1.520870 4 6 0 1.239060 0.676598 -0.304169 5 1 0 1.906075 1.279039 -0.907964 6 6 0 1.245381 -0.665474 -0.304432 7 1 0 1.918030 -1.261352 -0.908499 8 6 0 0.152768 -1.351387 0.445708 9 1 0 0.164033 -1.100699 1.520524 10 1 0 0.181964 -2.443496 0.357628 11 6 0 -1.281529 -0.774090 -0.162951 12 1 0 -1.386522 -1.186387 -1.175813 13 1 0 -2.081244 -1.193730 0.460808 14 6 0 -1.288059 0.763193 -0.163181 15 1 0 -2.092058 1.176202 0.459601 16 1 0 -1.395987 1.174179 -1.176338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096099 0.000000 3 H 1.103779 1.776365 0.000000 4 C 1.492382 2.174954 2.165424 0.000000 5 H 2.226659 2.452237 3.000432 1.082781 0.000000 6 C 2.419875 3.360216 2.764637 1.342087 2.140537 7 H 3.438975 4.293251 3.820285 2.140529 2.540419 8 C 2.703502 3.796927 2.677418 2.419725 3.438845 9 H 2.677858 3.730606 2.201396 2.764773 3.820395 10 H 3.796847 4.888095 3.730291 3.360121 4.293198 11 C 2.629160 3.565091 2.899875 2.911667 3.864092 12 H 3.377140 4.234536 3.856732 3.335290 4.122047 13 H 3.378671 4.274331 3.373732 3.886867 4.887417 14 C 1.660585 2.279541 2.242318 2.532530 3.320135 15 H 2.239040 2.586480 2.484853 3.453881 4.226805 16 H 2.241332 2.528322 3.111466 2.819882 3.314609 6 7 8 9 10 6 C 0.000000 7 H 1.082785 0.000000 8 C 1.492310 2.226686 0.000000 9 H 2.165456 3.000411 1.103722 0.000000 10 H 2.174981 2.452441 1.096044 1.776444 0.000000 11 C 2.533197 3.321211 1.661609 2.242857 2.280292 12 H 2.820916 3.316194 2.241867 3.111558 2.528224 13 H 3.454139 4.227737 2.239619 2.484537 2.587407 14 C 2.911934 3.864361 2.630243 2.901298 3.565820 15 H 3.887675 4.888166 3.380553 3.376356 4.275955 16 H 3.334871 4.121438 3.377596 3.857693 4.234449 11 12 13 14 15 11 C 0.000000 12 H 1.098591 0.000000 13 H 1.097596 1.777981 0.000000 14 C 1.537297 2.199086 2.201830 0.000000 15 H 2.201855 2.958747 2.369957 1.097656 0.000000 16 H 2.199047 2.360585 2.959192 1.098656 1.777869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177010 4.4039666 2.6635685 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2048978863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000259 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) = 0.143109621476E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=8.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.92D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.48D-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 -0.036787523 -0.011341235 -0.017903326 2 1 -0.001886135 -0.000609596 -0.001446383 3 1 0.000630313 0.001090270 -0.000685761 4 6 -0.002776403 -0.001062303 -0.002377374 5 1 0.001781278 0.000990595 0.003465647 6 6 -0.002820980 0.001054424 -0.002372501 7 1 0.001786037 -0.000978210 0.003469201 8 6 -0.037122506 0.011153180 -0.017968105 9 1 0.000641007 -0.001082397 -0.000689220 10 1 -0.001906413 0.000601810 -0.001449737 11 6 0.038805247 -0.007669862 0.018737208 12 1 0.000262212 0.001498629 0.000641101 13 1 0.000284267 0.001364986 -0.000378737 14 6 0.038545367 0.007866386 0.018695259 15 1 0.000289798 -0.001376581 -0.000378030 16 1 0.000274434 -0.001500097 0.000640758 ------------------------------------------------------------------- Cartesian Forces: Max 0.038805247 RMS 0.012523424 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 = 0.000007995 at pt 19 Maximum DWI gradient std dev = 0.001812103 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 3.13612 # 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 0.123996 1.347342 0.438016 2 1 0 0.149377 2.441562 0.350686 3 1 0 0.156432 1.106940 1.517118 4 6 0 1.237638 0.676155 -0.305126 5 1 0 1.916205 1.284556 -0.888470 6 6 0 1.243935 -0.665035 -0.305387 7 1 0 1.928181 -1.266801 -0.888983 8 6 0 0.136585 -1.346718 0.437500 9 1 0 0.167024 -1.106924 1.516751 10 1 0 0.171380 -2.440550 0.349076 11 6 0 -1.264457 -0.777099 -0.154565 12 1 0 -1.384733 -1.178178 -1.172449 13 1 0 -2.079387 -1.186448 0.459425 14 6 0 -1.271106 0.766281 -0.154816 15 1 0 -2.090175 1.168851 0.458224 16 1 0 -1.394137 1.165957 -1.172978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097993 0.000000 3 H 1.106032 1.772521 0.000000 4 C 1.497648 2.175101 2.162211 0.000000 5 H 2.230588 2.448644 2.985834 1.082079 0.000000 6 C 2.420036 3.358487 2.764793 1.341205 2.143090 7 H 3.442347 4.295682 3.816158 2.143086 2.551385 8 C 2.694089 3.789296 2.680747 2.419881 3.442215 9 H 2.681220 3.735208 2.213889 2.764927 3.816267 10 H 3.789232 4.882162 3.734867 3.358383 4.295619 11 C 2.606185 3.551617 2.891894 2.897429 3.860784 12 H 3.353821 4.216154 3.851069 3.326805 4.128184 13 H 3.357893 4.259304 3.373015 3.880268 4.887478 14 C 1.623389 2.253857 2.224698 2.514858 3.311467 15 H 2.221445 2.578168 2.484418 3.449607 4.228245 16 H 2.221020 2.516179 3.105538 2.814127 3.324662 6 7 8 9 10 6 C 0.000000 7 H 1.082081 0.000000 8 C 1.497597 2.230642 0.000000 9 H 2.162219 2.985765 1.105988 0.000000 10 H 2.175120 2.448842 1.097952 1.772581 0.000000 11 C 2.515420 3.312419 1.624169 2.225134 2.254407 12 H 2.815139 3.326200 2.221430 3.105612 2.515971 13 H 3.449823 4.229097 2.221868 2.484074 2.578934 14 C 2.897718 3.861070 2.607144 2.893312 3.552245 15 H 3.881047 4.888205 3.359609 3.375586 4.260789 16 H 3.326360 4.127561 3.354144 3.851993 4.215968 11 12 13 14 15 11 C 0.000000 12 H 1.100645 0.000000 13 H 1.099391 1.773591 0.000000 14 C 1.543394 2.197592 2.200855 0.000000 15 H 2.200918 2.943686 2.355325 1.099434 0.000000 16 H 2.197600 2.344154 2.944166 1.100695 1.773499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6455360 4.4636825 2.6831727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5252601843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827929241822E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-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 -0.027045333 -0.007501492 -0.014576972 2 1 -0.001626712 -0.000384009 -0.001418491 3 1 0.000380002 0.001044887 -0.000653963 4 6 -0.002799331 -0.000638363 -0.001536253 5 1 0.001534892 0.000790923 0.003164862 6 6 -0.002847857 0.000631989 -0.001533101 7 1 0.001536523 -0.000781217 0.003168599 8 6 -0.027328892 0.007391029 -0.014644405 9 1 0.000387292 -0.001038379 -0.000658469 10 1 -0.001642797 0.000378015 -0.001421097 11 6 0.029117883 -0.004326094 0.014673502 12 1 0.000322613 0.001294642 0.000546181 13 1 0.000382690 0.001124384 -0.000144497 14 6 0.028911288 0.004446438 0.014632375 15 1 0.000386376 -0.001135264 -0.000143390 16 1 0.000331364 -0.001297491 0.000545120 ------------------------------------------------------------------- Cartesian Forces: Max 0.029117883 RMS 0.009393379 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 = 0.000008680 at pt 19 Maximum DWI gradient std dev = 0.002621510 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.39742 # 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 0.108754 1.343644 0.429130 2 1 0 0.137352 2.439443 0.338994 3 1 0 0.158896 1.115598 1.512487 4 6 0 1.235776 0.675793 -0.305833 5 1 0 1.928421 1.290450 -0.864398 6 6 0 1.242038 -0.664676 -0.306092 7 1 0 1.940399 -1.272620 -0.864883 8 6 0 0.121171 -1.343071 0.428569 9 1 0 0.169537 -1.115530 1.512085 10 1 0 0.159244 -2.438470 0.337366 11 6 0 -1.247861 -0.779026 -0.145893 12 1 0 -1.382338 -1.168690 -1.168745 13 1 0 -2.076465 -1.178534 0.459369 14 6 0 -1.254629 0.768266 -0.146170 15 1 0 -2.087230 1.160846 0.458179 16 1 0 -1.391682 1.156435 -1.169282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099872 0.000000 3 H 1.108233 1.769213 0.000000 4 C 1.502123 2.175499 2.158561 0.000000 5 H 2.233211 2.444639 2.968395 1.081459 0.000000 6 C 2.420378 3.357383 2.765827 1.340484 2.146006 7 H 3.445900 4.298803 3.811722 2.146007 2.563098 8 C 2.686743 3.783609 2.687258 2.420228 3.445772 9 H 2.687754 3.743662 2.231153 2.765959 3.811834 10 H 3.783563 4.877962 3.743302 3.357270 4.298728 11 C 2.583947 3.537297 2.884231 2.882799 3.858464 12 H 3.329922 4.195397 3.844786 3.316815 4.135350 13 H 3.337285 4.243257 3.371785 3.872338 4.887468 14 C 1.587716 2.228414 2.206770 2.497231 3.304593 15 H 2.203770 2.568614 2.481672 3.444033 4.229829 16 H 2.200290 2.501789 3.098039 2.807152 3.336765 6 7 8 9 10 6 C 0.000000 7 H 1.081458 0.000000 8 C 1.502095 2.233287 0.000000 9 H 2.158540 2.968266 1.108206 0.000000 10 H 2.175506 2.444815 1.099848 1.769248 0.000000 11 C 2.497666 3.305387 1.588207 2.207067 2.228730 12 H 2.808122 3.338220 2.200537 3.098063 2.501437 13 H 3.444190 4.230566 2.204002 2.481271 2.569186 14 C 2.883096 3.858752 2.584742 2.885610 3.537795 15 H 3.873069 4.888154 3.338789 3.374256 4.244564 16 H 3.316327 4.134699 3.330073 3.845642 4.195081 11 12 13 14 15 11 C 0.000000 12 H 1.102791 0.000000 13 H 1.101151 1.769934 0.000000 14 C 1.547306 2.194030 2.198208 0.000000 15 H 2.198306 2.927541 2.339405 1.101173 0.000000 16 H 2.194087 2.325144 2.928056 1.102822 1.769869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735837 4.5250597 2.7018729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8563777232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000333 -0.000001 0.000500 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401426795653E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-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 -0.015822305 -0.002878595 -0.010320133 2 1 -0.001218666 -0.000114451 -0.001343443 3 1 0.000225901 0.001032141 -0.000536546 4 6 -0.002283466 -0.000276033 -0.000583410 5 1 0.001216230 0.000493087 0.002651361 6 6 -0.002333883 0.000276026 -0.000583318 7 1 0.001213987 -0.000486241 0.002654566 8 6 -0.016008598 0.002839836 -0.010373178 9 1 0.000230883 -0.001026174 -0.000540928 10 1 -0.001228699 0.000110453 -0.001344725 11 6 0.017477121 -0.001113404 0.009710021 12 1 0.000229630 0.000992020 0.000393999 13 1 0.000352119 0.000797906 0.000068170 14 6 0.017359672 0.001158199 0.009684736 15 1 0.000354591 -0.000808004 0.000069627 16 1 0.000235482 -0.000996766 0.000393202 ------------------------------------------------------------------- Cartesian Forces: Max 0.017477121 RMS 0.005731731 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 = 0.000008748 at pt 19 Maximum DWI gradient std dev = 0.005000697 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 3.65843 # 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 0.095736 1.343180 0.418741 2 1 0 0.123227 2.439944 0.319068 3 1 0 0.161808 1.131701 1.506545 4 6 0 1.233565 0.675525 -0.305656 5 1 0 1.945780 1.296097 -0.831556 6 6 0 1.239762 -0.664400 -0.305919 7 1 0 1.957706 -1.278167 -0.832010 8 6 0 0.107994 -1.342621 0.418130 9 1 0 0.172521 -1.131539 1.506094 10 1 0 0.145028 -2.439008 0.317439 11 6 0 -1.233431 -0.779016 -0.136831 12 1 0 -1.380988 -1.157263 -1.164520 13 1 0 -2.072612 -1.170028 0.462266 14 6 0 -1.240284 0.768268 -0.137124 15 1 0 -2.083345 1.152200 0.461103 16 1 0 -1.390264 1.144922 -1.165058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101627 0.000000 3 H 1.110138 1.767227 0.000000 4 C 1.505048 2.176305 2.154259 0.000000 5 H 2.233411 2.440086 2.945556 1.081171 0.000000 6 C 2.421633 3.357709 2.770016 1.339940 2.149025 7 H 3.450039 4.302864 3.808090 2.149033 2.574292 8 C 2.685829 3.783893 2.703667 2.421506 3.449929 9 H 2.704158 3.763902 2.263266 2.770151 3.808212 10 H 3.783866 4.879001 3.763538 3.357600 4.302779 11 C 2.564969 3.522793 2.880663 2.868844 3.859550 12 H 3.307513 4.171761 3.841115 3.306455 4.146954 13 H 3.319614 4.227778 3.373590 3.863492 4.889092 14 C 1.557068 2.204944 2.190798 2.481317 3.303308 15 H 2.187844 2.558793 2.476708 3.437591 4.233854 16 H 2.180807 2.484023 3.089752 2.800604 3.356079 6 7 8 9 10 6 C 0.000000 7 H 1.081168 0.000000 8 C 1.505035 2.233481 0.000000 9 H 2.154209 2.945355 1.110129 0.000000 10 H 2.176293 2.440202 1.101623 1.767238 0.000000 11 C 2.481615 3.303904 1.557259 2.190931 2.205014 12 H 2.801507 3.357389 2.180873 3.089698 2.483506 13 H 3.437672 4.234419 2.187870 2.476223 2.559143 14 C 2.869087 3.859780 2.565543 2.881918 3.523114 15 H 3.864117 4.889675 3.320836 3.375856 4.228837 16 H 3.305874 4.146225 3.307436 3.841826 4.171267 11 12 13 14 15 11 C 0.000000 12 H 1.104983 0.000000 13 H 1.102738 1.767750 0.000000 14 C 1.547299 2.187009 2.192949 0.000000 15 H 2.193052 2.910253 2.322253 1.102738 0.000000 16 H 2.187095 2.302203 2.910803 1.104994 1.767715 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972092 4.5840164 2.7155647 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1554349270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000473 -0.000001 0.000619 Rot= 1.000000 -0.000001 0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.166013995107E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=9.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004781752 0.001772309 -0.005700892 2 1 -0.000625109 0.000130523 -0.001188517 3 1 0.000156094 0.001038956 -0.000374110 4 6 -0.000887134 0.000051407 0.000583039 5 1 0.000736836 0.000041531 0.001789059 6 6 -0.000930125 -0.000038861 0.000578548 7 1 0.000730585 -0.000037731 0.001790203 8 6 -0.004832906 -0.001763801 -0.005719791 9 1 0.000160865 -0.001033176 -0.000376672 10 1 -0.000627173 -0.000132502 -0.001187526 11 6 0.005303286 0.000914885 0.004437441 12 1 -0.000046054 0.000539425 0.000228798 13 1 0.000193639 0.000366480 0.000233802 14 6 0.005295165 -0.000930318 0.004441464 15 1 0.000196093 -0.000373871 0.000235724 16 1 -0.000042311 -0.000545257 0.000229430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005719791 RMS 0.002198807 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 = 0.000006331 at pt 33 Maximum DWI gradient std dev = 0.014421268 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 = 0.25802 NET REACTION COORDINATE UP TO THIS POINT = 3.91644 # 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 0.090193 1.351247 0.406382 2 1 0 0.112102 2.446924 0.282274 3 1 0 0.165887 1.165430 1.498959 4 6 0 1.233359 0.675420 -0.301905 5 1 0 1.968677 1.296490 -0.794931 6 6 0 1.239459 -0.664248 -0.302186 7 1 0 1.980431 -1.278400 -0.795407 8 6 0 0.102417 -1.350654 0.405753 9 1 0 0.176780 -1.165095 1.498463 10 1 0 0.133942 -2.445997 0.280718 11 6 0 -1.228629 -0.777310 -0.128871 12 1 0 -1.388475 -1.147809 -1.159039 13 1 0 -2.069198 -1.164493 0.472236 14 6 0 -1.235454 0.766482 -0.129134 15 1 0 -2.079858 1.146508 0.471149 16 1 0 -1.397669 1.135288 -1.159543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102902 0.000000 3 H 1.110847 1.767892 0.000000 4 C 1.505071 2.176398 2.150050 0.000000 5 H 2.230437 2.435311 2.920472 1.081432 0.000000 6 C 2.425922 3.360345 2.782876 1.339682 2.149197 7 H 3.454321 4.304659 3.811691 2.149203 2.574916 8 C 2.701929 3.799598 2.744049 2.425858 3.454264 9 H 2.744469 3.811821 2.330550 2.783016 3.811817 10 H 3.799574 4.892970 3.811500 3.360270 4.304588 11 C 2.560575 3.516005 2.892878 2.863870 3.868727 12 H 3.298830 4.153459 3.851242 3.306487 4.168649 13 H 3.316060 4.223327 3.387964 3.858944 4.895567 14 C 1.544690 2.192955 2.184857 2.476525 3.315214 15 H 2.180651 2.555670 2.469842 3.434668 4.244536 16 H 2.170828 2.465489 3.084355 2.805232 3.389869 6 7 8 9 10 6 C 0.000000 7 H 1.081429 0.000000 8 C 1.505057 2.230458 0.000000 9 H 2.149993 2.920246 1.110845 0.000000 10 H 2.176368 2.435334 1.102907 1.767894 0.000000 11 C 2.476749 3.315634 1.544743 2.184895 2.192915 12 H 2.806077 3.390989 2.170825 3.084256 2.464943 13 H 3.434703 4.244925 2.180593 2.469323 2.555926 14 C 2.863936 3.868769 2.560911 2.893866 3.516140 15 H 3.859372 4.895946 3.316989 3.389881 4.224129 16 H 3.305727 4.167738 3.298533 3.851706 4.152804 11 12 13 14 15 11 C 0.000000 12 H 1.106376 0.000000 13 H 1.103537 1.767687 0.000000 14 C 1.543807 2.179135 2.187564 0.000000 15 H 2.187622 2.898174 2.311025 1.103530 0.000000 16 H 2.179195 2.283116 2.898731 1.106379 1.767672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963423 4.6134869 2.7084237 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2167504640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000491 0.000000 0.000346 Rot= 1.000000 0.000000 0.000308 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) = 0.590187573948E-03 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447220 0.003143500 -0.003419935 2 1 -0.000156156 0.000055126 -0.000942280 3 1 0.000066023 0.000935274 -0.000337104 4 6 0.000631332 0.000157193 0.001533059 5 1 0.000263107 -0.000239644 0.000839016 6 6 0.000608401 -0.000137598 0.001526346 7 1 0.000257651 0.000240727 0.000837238 8 6 -0.000436111 -0.003132290 -0.003418883 9 1 0.000071982 -0.000930872 -0.000337038 10 1 -0.000155041 -0.000056249 -0.000939758 11 6 -0.000135149 0.000295507 0.001840680 12 1 -0.000302559 0.000148016 0.000177475 13 1 0.000074952 0.000069352 0.000303427 14 6 -0.000117405 -0.000323428 0.001853494 15 1 0.000077124 -0.000072008 0.000305540 16 1 -0.000300930 -0.000152605 0.000178724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419935 RMS 0.001136194 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 = 0.000000291 at pt 82 Maximum DWI gradient std dev = 0.029688210 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 = 0.25037 NET REACTION COORDINATE UP TO THIS POINT = 4.16682 # 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 0.088945 1.362062 0.393935 2 1 0 0.107666 2.454909 0.241539 3 1 0 0.167911 1.203881 1.490607 4 6 0 1.236201 0.675334 -0.295290 5 1 0 1.986343 1.292620 -0.770766 6 6 0 1.242234 -0.664101 -0.295595 7 1 0 1.997930 -1.274386 -0.771313 8 6 0 0.101217 -1.361440 0.393314 9 1 0 0.179066 -1.203396 1.490085 10 1 0 0.129603 -2.453967 0.240090 11 6 0 -1.230455 -0.776851 -0.122748 12 1 0 -1.404248 -1.143956 -1.152322 13 1 0 -2.066213 -1.162376 0.486773 14 6 0 -1.237237 0.765930 -0.122974 15 1 0 -2.076804 1.144315 0.485777 16 1 0 -1.413407 1.131244 -1.152785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103580 0.000000 3 H 1.110831 1.768861 0.000000 4 C 1.504268 2.174549 2.147099 0.000000 5 H 2.227436 2.430042 2.903167 1.081588 0.000000 6 C 2.431227 3.362139 2.798937 1.339449 2.146682 7 H 3.457294 4.301931 3.821919 2.146681 2.567032 8 C 2.723530 3.819371 2.790945 2.431216 3.457285 9 H 2.791279 3.866155 2.407303 2.799057 3.822014 10 H 3.819345 4.908924 3.865891 3.362099 4.301886 11 C 2.565683 3.516752 2.912326 2.867578 3.879488 12 H 3.301615 4.144944 3.868992 3.319080 4.192684 13 H 3.320559 4.227367 3.405607 3.859370 4.902205 14 C 1.543155 2.189585 2.184006 2.481088 3.329941 15 H 2.178605 2.559144 2.460077 3.435988 4.255592 16 H 2.168567 2.451508 3.081130 2.821981 3.424950 6 7 8 9 10 6 C 0.000000 7 H 1.081588 0.000000 8 C 1.504260 2.227432 0.000000 9 H 2.147049 2.902969 1.110831 0.000000 10 H 2.174517 2.430019 1.103584 1.768859 0.000000 11 C 2.481286 3.330262 1.543184 2.184014 2.189549 12 H 2.822784 3.425930 2.168575 3.081028 2.451048 13 H 3.436015 4.255888 2.178558 2.459592 2.559427 14 C 2.867502 3.879374 2.565876 2.913094 3.516788 15 H 3.859654 4.902433 3.321315 3.407247 4.228028 16 H 3.318203 4.191634 3.301209 3.869273 4.144238 11 12 13 14 15 11 C 0.000000 12 H 1.106794 0.000000 13 H 1.103919 1.767815 0.000000 14 C 1.542796 2.176032 2.185716 0.000000 15 H 2.185747 2.893421 2.306715 1.103914 0.000000 16 H 2.176068 2.275218 2.893958 1.106798 1.767809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809904 4.6165009 2.6887705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1098095430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000105 0.000001 -0.000151 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) = -0.136332129898E-03 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.32D-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=9.42D-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 -0.000199747 0.002412608 -0.002752617 2 1 -0.000065727 -0.000062286 -0.000738211 3 1 0.000010974 0.000743536 -0.000327245 4 6 0.000777215 0.000070055 0.001580998 5 1 0.000218773 -0.000129137 0.000458499 6 6 0.000766269 -0.000057273 0.001575805 7 1 0.000216263 0.000130291 0.000456784 8 6 -0.000186065 -0.002406696 -0.002751194 9 1 0.000016648 -0.000740826 -0.000326488 10 1 -0.000065850 0.000061095 -0.000736346 11 6 -0.000518829 -0.000010401 0.001319455 12 1 -0.000315906 0.000063168 0.000180275 13 1 0.000086587 0.000042184 0.000275156 14 6 -0.000512946 -0.000006694 0.001327289 15 1 0.000087949 -0.000043050 0.000276648 16 1 -0.000315608 -0.000066575 0.000181192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752617 RMS 0.000918119 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 = 0.000000486 at pt 71 Maximum DWI gradient std dev = 0.025174595 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 = 0.26068 NET REACTION COORDINATE UP TO THIS POINT = 4.42750 # 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 0.087925 1.372342 0.380884 2 1 0 0.104364 2.461424 0.199886 3 1 0 0.168794 1.242483 1.481154 4 6 0 1.240042 0.675206 -0.287834 5 1 0 2.002646 1.288795 -0.749193 6 6 0 1.246035 -0.663926 -0.288160 7 1 0 2.014115 -1.270431 -0.749803 8 6 0 0.100263 -1.371702 0.380272 9 1 0 0.180250 -1.241885 1.480613 10 1 0 0.126373 -2.460473 0.198528 11 6 0 -1.233217 -0.776690 -0.116731 12 1 0 -1.422895 -1.141471 -1.144564 13 1 0 -2.062545 -1.160351 0.503348 14 6 0 -1.239983 0.765701 -0.116926 15 1 0 -2.073092 1.142252 0.502434 16 1 0 -1.432060 1.128576 -1.144992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104141 0.000000 3 H 1.110854 1.769637 0.000000 4 C 1.503514 2.172144 2.144456 0.000000 5 H 2.224906 2.424723 2.887837 1.082085 0.000000 6 C 2.436232 3.362946 2.815193 1.339145 2.144325 7 H 3.460189 4.298348 3.833681 2.144320 2.559251 8 C 2.744073 3.837370 2.837358 2.436247 3.460202 9 H 2.837625 3.919249 2.484394 2.815280 3.833732 10 H 3.837344 4.921946 3.919032 3.362929 4.298324 11 C 2.571260 3.517776 2.931881 2.873028 3.890636 12 H 3.305877 4.137743 3.887300 3.335496 4.218630 13 H 3.324764 4.231410 3.421781 3.860352 4.908457 14 C 1.542456 2.187034 2.183078 2.487554 3.344852 15 H 2.176629 2.563799 2.448263 3.437952 4.266109 16 H 2.167504 2.438397 3.077718 2.842604 3.461146 6 7 8 9 10 6 C 0.000000 7 H 1.082086 0.000000 8 C 1.503511 2.224895 0.000000 9 H 2.144410 2.887669 1.110856 0.000000 10 H 2.172117 2.424686 1.104144 1.769633 0.000000 11 C 2.487729 3.345105 1.542472 2.183071 2.187007 12 H 2.843354 3.462008 2.167519 3.077614 2.438010 13 H 3.437968 4.266340 2.176592 2.447820 2.564097 14 C 2.872880 3.890440 2.571372 2.932506 3.517760 15 H 3.860560 4.908605 3.325411 3.423228 4.231977 16 H 3.334579 4.217527 3.305425 3.887471 4.137032 11 12 13 14 15 11 C 0.000000 12 H 1.107016 0.000000 13 H 1.104300 1.767802 0.000000 14 C 1.542406 2.174121 2.184266 0.000000 15 H 2.184283 2.889766 2.302627 1.104295 0.000000 16 H 2.174144 2.270066 2.890281 1.107020 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664998 4.6144514 2.6680001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9860706910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000042 0.000001 -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) = -0.714345299599E-03 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.24D-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 -0.000142534 0.001729154 -0.002150409 2 1 -0.000044768 -0.000124667 -0.000556272 3 1 -0.000002439 0.000567616 -0.000315441 4 6 0.000647625 0.000063745 0.001282299 5 1 0.000156989 -0.000087979 0.000345420 6 6 0.000643624 -0.000056509 0.001279474 7 1 0.000155779 0.000088790 0.000344488 8 6 -0.000130061 -0.001726284 -0.002149467 9 1 0.000002287 -0.000566111 -0.000314716 10 1 -0.000045756 0.000123576 -0.000555206 11 6 -0.000455845 -0.000031712 0.001007189 12 1 -0.000256021 0.000045199 0.000171052 13 1 0.000090718 0.000038119 0.000213502 14 6 -0.000455029 0.000022912 0.001011867 15 1 0.000091582 -0.000038264 0.000214432 16 1 -0.000256154 -0.000047587 0.000171788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150409 RMS 0.000706080 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 = 0.033002800 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 4.68884 # 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 0.086905 1.381948 0.367573 2 1 0 0.101232 2.466496 0.158209 3 1 0 0.169407 1.280603 1.470781 4 6 0 1.244123 0.675063 -0.280200 5 1 0 2.018593 1.285302 -0.727273 6 6 0 1.250097 -0.663746 -0.280537 7 1 0 2.029989 -1.266814 -0.727918 8 6 0 0.099316 -1.381298 0.366969 9 1 0 0.181180 -1.279931 1.470226 10 1 0 0.123288 -2.465545 0.156914 11 6 0 -1.236164 -0.776516 -0.110682 12 1 0 -1.442288 -1.139322 -1.136228 13 1 0 -2.058408 -1.158313 0.520537 14 6 0 -1.242929 0.765479 -0.110852 15 1 0 -2.068930 1.140199 0.519697 16 1 0 -1.451479 1.126260 -1.136626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104664 0.000000 3 H 1.110922 1.770264 0.000000 4 C 1.502814 2.169709 2.141876 0.000000 5 H 2.222486 2.419829 2.872448 1.082622 0.000000 6 C 2.440886 3.363154 2.831166 1.338822 2.142182 7 H 3.462891 4.294523 3.845176 2.142177 2.552141 8 C 2.763274 3.853454 2.882540 2.440908 3.462910 9 H 2.882764 3.970326 2.560561 2.831226 3.845193 10 H 3.853427 4.932091 3.970139 3.363147 4.294510 11 C 2.576471 3.518246 2.950999 2.878826 3.901886 12 H 3.310083 4.130369 3.905137 3.352847 4.245437 13 H 3.328466 4.234922 3.437213 3.861238 4.914287 14 C 1.541877 2.184634 2.182112 2.494451 3.359720 15 H 2.174674 2.568918 2.436067 3.439841 4.275960 16 H 2.166707 2.425643 3.074031 2.864143 3.497751 6 7 8 9 10 6 C 0.000000 7 H 1.082623 0.000000 8 C 1.502812 2.222473 0.000000 9 H 2.141831 2.872300 1.110925 0.000000 10 H 2.169687 2.419792 1.104667 1.770260 0.000000 11 C 2.494606 3.359930 1.541887 2.182099 2.184613 12 H 2.864841 3.498525 2.166724 3.073925 2.425306 13 H 3.439843 4.276143 2.174644 2.435662 2.569217 14 C 2.878655 3.901664 2.576545 2.951541 3.518205 15 H 3.861415 4.914406 3.329048 3.438535 4.235424 16 H 3.351943 4.244345 3.309624 3.905253 4.129673 11 12 13 14 15 11 C 0.000000 12 H 1.107185 0.000000 13 H 1.104668 1.767721 0.000000 14 C 1.542010 2.172419 2.182804 0.000000 15 H 2.182813 2.886344 2.298536 1.104665 0.000000 16 H 2.172436 2.265600 2.886837 1.107189 1.767724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537403 4.6108921 2.6478215 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8654487651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = -0.115037545498E-02 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.63D-08 Max=7.66D-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 -0.000096464 0.001210725 -0.001583845 2 1 -0.000030775 -0.000161173 -0.000395618 3 1 -0.000007241 0.000418744 -0.000294280 4 6 0.000469281 0.000070270 0.000959781 5 1 0.000091225 -0.000069732 0.000268869 6 6 0.000468671 -0.000066188 0.000958965 7 1 0.000090585 0.000070158 0.000268549 8 6 -0.000086605 -0.001209484 -0.001583345 9 1 -0.000003659 -0.000418016 -0.000293770 10 1 -0.000032208 0.000160387 -0.000395090 11 6 -0.000330302 -0.000041142 0.000743203 12 1 -0.000185310 0.000035620 0.000150257 13 1 0.000084487 0.000031223 0.000149456 14 6 -0.000331276 0.000036857 0.000746007 15 1 0.000085080 -0.000031025 0.000150011 16 1 -0.000185490 -0.000037224 0.000150851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583845 RMS 0.000516797 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 = 0.045015764 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 4.95023 # 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 0.085889 1.391127 0.354121 2 1 0 0.098207 2.470368 0.116442 3 1 0 0.169920 1.318675 1.459588 4 6 0 1.248163 0.674913 -0.272478 5 1 0 2.034073 1.282021 -0.704883 6 6 0 1.254130 -0.663566 -0.272816 7 1 0 2.045426 -1.263414 -0.705534 8 6 0 0.098376 -1.390473 0.353522 9 1 0 0.182016 -1.317956 1.459018 10 1 0 0.120294 -2.469419 0.115185 11 6 0 -1.239065 -0.776335 -0.104592 12 1 0 -1.461763 -1.137289 -1.127493 13 1 0 -2.053878 -1.156318 0.537872 14 6 0 -1.245838 0.765263 -0.104741 15 1 0 -2.064383 1.138205 0.537097 16 1 0 -1.470987 1.124070 -1.127865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105172 0.000000 3 H 1.111021 1.770757 0.000000 4 C 1.502154 2.167329 2.139413 0.000000 5 H 2.220092 2.415434 2.856806 1.083147 0.000000 6 C 2.445321 3.362918 2.847106 1.338492 2.140164 7 H 3.465435 4.290505 3.856482 2.140158 2.545460 8 C 2.781628 3.868114 2.927111 2.445344 3.465454 9 H 2.927314 4.020066 2.636658 2.847152 3.856483 10 H 3.868086 4.939837 4.019893 3.362915 4.290497 11 C 2.581436 3.518271 2.970011 2.884547 3.912878 12 H 3.314106 4.122629 3.922644 3.370286 4.272298 13 H 3.331942 4.238150 3.452597 3.861806 4.919479 14 C 1.541349 2.182375 2.181229 2.501267 3.374169 15 H 2.172814 2.574569 2.423978 3.441368 4.284920 16 H 2.165980 2.413129 3.070075 2.885690 3.534021 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502153 2.220079 0.000000 9 H 2.139370 2.856669 1.111025 0.000000 10 H 2.167311 2.415401 1.105174 1.770753 0.000000 11 C 2.501407 3.374353 1.541357 2.181215 2.182359 12 H 2.886341 3.534733 2.165997 3.069966 2.412825 13 H 3.441357 4.285069 2.172788 2.423604 2.574864 14 C 2.884378 3.912659 2.581494 2.970507 3.518217 15 H 3.861977 4.919597 3.332482 3.453835 4.238606 16 H 3.369423 4.271253 3.313659 3.922738 4.121955 11 12 13 14 15 11 C 0.000000 12 H 1.107344 0.000000 13 H 1.105019 1.767598 0.000000 14 C 1.541613 2.170795 2.181365 0.000000 15 H 2.181371 2.883034 2.294547 1.105016 0.000000 16 H 2.170810 2.261378 2.883506 1.107347 1.767603 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6417066 4.6071195 2.6284344 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7493118007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = -0.145997620288E-02 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-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=7.59D-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 -0.000053470 0.000809103 -0.001063227 2 1 -0.000018964 -0.000187205 -0.000253496 3 1 -0.000010733 0.000290856 -0.000272966 4 6 0.000290380 0.000078443 0.000666633 5 1 0.000032003 -0.000056937 0.000197173 6 6 0.000291041 -0.000076264 0.000666846 7 1 0.000031552 0.000057023 0.000197189 8 6 -0.000046482 -0.000808587 -0.001063032 9 1 -0.000008253 -0.000290563 -0.000272686 10 1 -0.000020644 0.000186742 -0.000253243 11 6 -0.000199439 -0.000051456 0.000507130 12 1 -0.000118098 0.000028262 0.000126451 13 1 0.000074758 0.000024538 0.000090636 14 6 -0.000200689 0.000049515 0.000508751 15 1 0.000075220 -0.000024198 0.000090918 16 1 -0.000118183 -0.000029270 0.000126923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063227 RMS 0.000351759 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 = 0.065997739 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 = 0.26139 NET REACTION COORDINATE UP TO THIS POINT = 5.21162 # 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 0.084892 1.400055 0.340594 2 1 0 0.095299 2.473170 0.074482 3 1 0 0.170354 1.357035 1.447599 4 6 0 1.252011 0.674763 -0.264672 5 1 0 2.048885 1.278867 -0.682248 6 6 0 1.257978 -0.663387 -0.265003 7 1 0 2.060212 -1.260146 -0.682886 8 6 0 0.097455 -1.399401 0.339999 9 1 0 0.182777 -1.356290 1.447015 10 1 0 0.117405 -2.472224 0.073244 11 6 0 -1.241794 -0.776164 -0.098471 12 1 0 -1.481028 -1.135306 -1.118444 13 1 0 -2.048965 -1.154360 0.555162 14 6 0 -1.248575 0.765063 -0.098603 15 1 0 -2.059458 1.136261 0.554443 16 1 0 -1.490281 1.121933 -1.118794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105667 0.000000 3 H 1.111132 1.771113 0.000000 4 C 1.501520 2.165012 2.137136 0.000000 5 H 2.217693 2.411535 2.840992 1.083661 0.000000 6 C 2.449627 3.362301 2.863222 1.338163 2.138219 7 H 3.467862 4.286273 3.867837 2.138215 2.539039 8 C 2.799485 3.881664 2.971537 2.449650 3.467880 9 H 2.971731 4.068939 2.713353 2.863269 3.867839 10 H 3.881634 4.945444 4.068768 3.362297 4.286265 11 C 2.586272 3.517939 2.989152 2.889961 3.923330 12 H 3.317974 4.114483 3.939975 3.387444 4.298696 13 H 3.335330 4.241214 3.468274 3.861899 4.923836 14 C 1.540858 2.180271 2.180488 2.507721 3.387902 15 H 2.171073 2.580827 2.412163 3.442348 4.292811 16 H 2.165256 2.400794 3.065837 2.906829 3.569439 6 7 8 9 10 6 C 0.000000 7 H 1.083663 0.000000 8 C 1.501519 2.217679 0.000000 9 H 2.137096 2.840860 1.111136 0.000000 10 H 2.164996 2.411507 1.105669 1.771110 0.000000 11 C 2.507850 3.388070 1.540866 2.180475 2.180259 12 H 2.907443 3.570109 2.165274 3.065724 2.400512 13 H 3.442324 4.292935 2.171049 2.411814 2.581118 14 C 2.889804 3.923127 2.586324 2.989622 3.517877 15 H 3.862073 4.923965 3.335842 3.469454 4.241633 16 H 3.386629 4.297711 3.317546 3.940062 4.113827 11 12 13 14 15 11 C 0.000000 12 H 1.107502 0.000000 13 H 1.105348 1.767448 0.000000 14 C 1.541242 2.169219 2.179959 0.000000 15 H 2.179963 2.879782 2.290645 1.105345 0.000000 16 H 2.169234 2.257258 2.880238 1.107505 1.767453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296796 4.6038814 2.6098976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6378292833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = -0.165829340736E-02 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.000015982 0.000483214 -0.000597981 2 1 -0.000009028 -0.000206601 -0.000127166 3 1 -0.000013719 0.000177469 -0.000253151 4 6 0.000134824 0.000086114 0.000406054 5 1 -0.000016504 -0.000046046 0.000131054 6 6 0.000135753 -0.000085232 0.000406391 7 1 -0.000016918 0.000045839 0.000131156 8 6 -0.000011641 -0.000482953 -0.000597971 9 1 -0.000012222 -0.000177383 -0.000253046 10 1 -0.000010863 0.000206387 -0.000127020 11 6 -0.000086285 -0.000060930 0.000298368 12 1 -0.000058817 0.000022048 0.000102751 13 1 0.000063559 0.000018656 0.000039149 14 6 -0.000087303 0.000060269 0.000299097 15 1 0.000063929 -0.000018266 0.000039230 16 1 -0.000058784 -0.000022583 0.000103085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597981 RMS 0.000211829 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 = 0.000000473 at pt 47 Maximum DWI gradient std dev = 0.109111881 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 = 0.26140 NET REACTION COORDINATE UP TO THIS POINT = 5.47302 # 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 0.083918 1.408788 0.327015 2 1 0 0.092517 2.474923 0.032318 3 1 0 0.170698 1.395758 1.434789 4 6 0 1.255622 0.674613 -0.256777 5 1 0 2.062978 1.275811 -0.659463 6 6 0 1.261590 -0.663212 -0.257101 7 1 0 2.074283 -1.256978 -0.660083 8 6 0 0.096557 -1.408135 0.326419 9 1 0 0.183456 -1.395003 1.434187 10 1 0 0.114634 -2.473978 0.031083 11 6 0 -1.244310 -0.776008 -0.092321 12 1 0 -1.499996 -1.133358 -1.109103 13 1 0 -2.043670 -1.152431 0.572363 14 6 0 -1.251097 0.764883 -0.092445 15 1 0 -2.054156 1.134361 0.571674 16 1 0 -1.509259 1.119827 -1.109447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106148 0.000000 3 H 1.111244 1.771337 0.000000 4 C 1.500905 2.162754 2.135066 0.000000 5 H 2.215287 2.408141 2.825066 1.084166 0.000000 6 C 2.453830 3.361307 2.879564 1.337838 2.136334 7 H 3.470190 4.281810 3.879321 2.136330 2.532814 8 C 2.816951 3.894182 3.015924 2.453853 3.470208 9 H 3.016120 4.117017 2.790790 2.879620 3.879332 10 H 3.894148 4.948950 4.116841 3.361301 4.281800 11 C 2.591016 3.517271 3.008468 2.894997 3.933162 12 H 3.321706 4.105927 3.957150 3.404211 4.324472 13 H 3.338663 4.244130 3.484318 3.861463 4.927302 14 C 1.540398 2.178325 2.179896 2.513722 3.400831 15 H 2.169454 2.587706 2.400682 3.442722 4.299593 16 H 2.164517 2.388640 3.061295 2.927427 3.603844 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215273 0.000000 9 H 2.135029 2.824933 1.111248 0.000000 10 H 2.162737 2.408116 1.106151 1.771333 0.000000 11 C 2.513844 3.400991 1.540406 2.179884 2.178315 12 H 2.928021 3.604494 2.164534 3.061175 2.388371 13 H 3.442687 4.299696 2.169433 2.400348 2.588000 14 C 2.894852 3.932975 2.591067 3.008929 3.517201 15 H 3.861646 4.927447 3.339162 3.485472 4.244525 16 H 3.403429 4.323529 3.321287 3.957237 4.105274 11 12 13 14 15 11 C 0.000000 12 H 1.107664 0.000000 13 H 1.105656 1.767278 0.000000 14 C 1.540906 2.167687 2.178586 0.000000 15 H 2.178589 2.876570 2.286816 1.105654 0.000000 16 H 2.167702 2.253205 2.877019 1.107667 1.767284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174493 4.6014149 2.5922179 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310674417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = -0.175954776128E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015425 0.000211958 -0.000190762 2 1 -0.000000841 -0.000219834 -0.000015318 3 1 -0.000016199 0.000075421 -0.000233984 4 6 0.000010908 0.000093018 0.000175991 5 1 -0.000054920 -0.000036708 0.000072313 6 6 0.000011776 -0.000093074 0.000176016 7 1 -0.000055296 0.000036231 0.000072379 8 6 0.000017433 -0.000211778 -0.000190876 9 1 -0.000015577 -0.000075434 -0.000234039 10 1 -0.000002783 0.000219828 -0.000015197 11 6 0.000001730 -0.000068599 0.000116076 12 1 -0.000008486 0.000016684 0.000080588 13 1 0.000051973 0.000013639 -0.000004948 14 6 0.000001027 0.000068673 0.000116046 15 1 0.000052192 -0.000013219 -0.000004996 16 1 -0.000008362 -0.000016807 0.000080711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234039 RMS 0.000105704 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 = 0.000000508 at pt 64 Maximum DWI gradient std dev = 0.227779155 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 = 0.26142 NET REACTION COORDINATE UP TO THIS POINT = 5.73444 # 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 0.363645 1.416420 0.518833 2 1 0 0.233199 2.484657 0.409437 3 1 0 0.019500 1.035724 1.475840 4 6 0 1.228586 0.716891 -0.278496 5 1 0 1.808789 1.228612 -1.046334 6 6 0 1.235335 -0.705909 -0.278766 7 1 0 1.820429 -1.211742 -1.046822 8 6 0 0.377293 -1.414011 0.518271 9 1 0 0.028870 -1.037083 1.475159 10 1 0 0.256529 -2.483268 0.408032 11 6 0 -1.496685 -0.689803 -0.256053 12 1 0 -1.304061 -1.251640 -1.162442 13 1 0 -1.995115 -1.257729 0.519929 14 6 0 -1.502202 0.677327 -0.256401 15 1 0 -2.006050 1.241520 0.518868 16 1 0 -1.314557 1.240035 -1.163355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081718 0.000000 3 H 1.085923 1.811710 0.000000 4 C 1.368648 2.142205 2.154353 0.000000 5 H 2.138565 2.485840 3.098406 1.089985 0.000000 6 C 2.429051 3.414324 2.755028 1.422816 2.158791 7 H 3.388323 4.278242 3.828612 2.158756 2.440381 8 C 2.830464 3.902848 2.654460 2.429050 3.388307 9 H 2.654489 3.685128 2.072828 2.755186 3.828761 10 H 3.902732 4.967980 3.685064 3.414269 4.278170 11 C 2.915039 3.675945 2.876754 3.066985 3.902694 12 H 3.567418 4.335192 3.734218 3.327278 3.981829 13 H 3.565785 4.356954 3.198807 3.863788 4.806740 14 C 2.151425 2.592566 2.333385 2.731164 3.448270 15 H 2.376141 2.563514 2.249667 3.372521 4.123472 16 H 2.382694 2.533438 2.964254 2.743034 3.125558 6 7 8 9 10 6 C 0.000000 7 H 1.090006 0.000000 8 C 1.368544 2.138474 0.000000 9 H 2.154411 3.098480 1.085867 0.000000 10 H 2.142139 2.485792 1.081687 1.811640 0.000000 11 C 2.732162 3.449780 2.153102 2.333456 2.594472 12 H 2.743581 3.126883 2.382878 2.963052 2.533523 13 H 3.373162 4.124948 2.377550 2.248924 2.566002 14 C 3.067238 3.902976 2.916558 2.877791 3.677495 15 H 3.864618 4.807476 3.568216 3.201159 4.359540 16 H 3.327333 3.981574 3.568499 3.735214 4.335961 11 12 13 14 15 11 C 0.000000 12 H 1.083655 0.000000 13 H 1.083107 1.818782 0.000000 14 C 1.367141 2.140347 2.142451 0.000000 15 H 2.142420 3.087951 2.499273 1.083153 0.000000 16 H 2.140244 2.491698 3.087950 1.083705 1.818802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3829621 3.8269433 2.4370728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9217844675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000864 0.000003 -0.002914 Rot= 0.999999 -0.000006 0.001457 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) = 0.111861749518 A.U. after 17 cycles NFock= 16 Conv=0.69D-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=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.11D-09 Max=1.91D-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 0.010192710 0.003821504 0.003812351 2 1 0.000414574 0.000209821 0.000273600 3 1 -0.000511187 -0.000064489 -0.000632152 4 6 -0.000204199 0.002643007 0.000684389 5 1 -0.000239379 -0.000165913 -0.000298325 6 6 -0.000159765 -0.002628250 0.000654497 7 1 -0.000241862 0.000163397 -0.000298808 8 6 0.010144393 -0.003732028 0.003801623 9 1 -0.000497673 0.000066266 -0.000619929 10 1 0.000416171 -0.000210583 0.000277006 11 6 -0.010473699 0.002435816 -0.004171261 12 1 0.000361018 -0.000018447 0.000288410 13 1 0.000470062 -0.000022478 0.000062168 14 6 -0.010505552 -0.002545743 -0.004192934 15 1 0.000466859 0.000023474 0.000062890 16 1 0.000367528 0.000024645 0.000296477 ------------------------------------------------------------------- Cartesian Forces: Max 0.010505552 RMS 0.003384261 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 = 0.000014734 at pt 26 Maximum DWI gradient std dev = 0.029107106 at pt 23 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.26124 # 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 0.380840 1.422548 0.524559 2 1 0 0.242433 2.489402 0.415023 3 1 0 0.009119 1.033686 1.467499 4 6 0 1.227986 0.721564 -0.277073 5 1 0 1.804929 1.225989 -1.052402 6 6 0 1.234772 -0.710584 -0.277372 7 1 0 1.816507 -1.209159 -1.052919 8 6 0 0.394430 -1.419955 0.523966 9 1 0 0.018673 -1.035081 1.466902 10 1 0 0.265755 -2.487926 0.413672 11 6 0 -1.513958 -0.684823 -0.262916 12 1 0 -1.297390 -1.253640 -1.159290 13 1 0 -1.988323 -1.259829 0.522596 14 6 0 -1.519525 0.672157 -0.263290 15 1 0 -1.999322 1.243616 0.521561 16 1 0 -1.307849 1.242137 -1.160134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081356 0.000000 3 H 1.085599 1.811422 0.000000 4 C 1.360753 2.139056 2.150951 0.000000 5 H 2.133888 2.488161 3.100294 1.090158 0.000000 6 C 2.433628 3.421119 2.754864 1.432164 2.162421 7 H 3.387546 4.279243 3.827469 2.162403 2.435176 8 C 2.842536 3.913827 2.656892 2.433635 3.387545 9 H 2.656899 3.684901 2.068789 2.754939 3.827537 10 H 3.913738 4.977382 3.684856 3.421088 4.279205 11 C 2.941325 3.690558 2.875305 3.081620 3.910180 12 H 3.579635 4.342796 3.720061 3.325246 3.972955 13 H 3.578838 4.364009 3.184781 3.861351 4.800903 14 C 2.189789 2.620492 2.337324 2.747989 3.461419 15 H 2.386880 2.566866 2.229956 3.365393 4.117038 16 H 2.392156 2.537748 2.946576 2.735187 3.114684 6 7 8 9 10 6 C 0.000000 7 H 1.090169 0.000000 8 C 1.360707 2.133847 0.000000 9 H 2.150973 3.100324 1.085565 0.000000 10 H 2.139037 2.488165 1.081334 1.811381 0.000000 11 C 2.748889 3.462807 2.191243 2.337501 2.622276 12 H 2.735787 3.116031 2.392335 2.945620 2.537930 13 H 3.366000 4.118440 2.388128 2.229408 2.569232 14 C 3.081934 3.910496 2.942775 2.876504 3.692103 15 H 3.862196 4.801630 3.581154 3.187230 4.366534 16 H 3.325253 3.972650 3.580597 3.721115 4.343554 11 12 13 14 15 11 C 0.000000 12 H 1.083486 0.000000 13 H 1.082905 1.818287 0.000000 14 C 1.356992 2.135616 2.137746 0.000000 15 H 2.137724 3.090997 2.503469 1.082941 0.000000 16 H 2.135569 2.495799 3.091028 1.083518 1.818306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3604056 3.7809359 2.4147814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7295020236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000346 0.000002 -0.000123 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109519520110 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=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015347320 0.005984896 0.005832972 2 1 0.000834142 0.000407519 0.000506297 3 1 -0.000633038 -0.000051714 -0.000724994 4 6 -0.000032635 0.003463694 0.000852572 5 1 -0.000277116 -0.000221331 -0.000431930 6 6 -0.000011338 -0.003467236 0.000842445 7 1 -0.000280820 0.000218401 -0.000432697 8 6 0.015345396 -0.005828390 0.005800970 9 1 -0.000631249 0.000048432 -0.000721696 10 1 0.000836584 -0.000399532 0.000507707 11 6 -0.016050653 0.003281293 -0.006369265 12 1 0.000377627 -0.000083054 0.000283939 13 1 0.000437311 -0.000086160 0.000078809 14 6 -0.016073506 -0.003440897 -0.006390576 15 1 0.000437073 0.000088410 0.000080239 16 1 0.000374903 0.000085667 0.000285209 ------------------------------------------------------------------- Cartesian Forces: Max 0.016073506 RMS 0.005122496 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 = 0.000017286 at pt 45 Maximum DWI gradient std dev = 0.020208389 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 0.52246 # 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 0.397801 1.429125 0.530822 2 1 0 0.254723 2.495095 0.422112 3 1 0 0.001301 1.033034 1.460248 4 6 0 1.227966 0.725334 -0.276107 5 1 0 1.801931 1.223397 -1.058004 6 6 0 1.234777 -0.714356 -0.276416 7 1 0 1.813466 -1.206601 -1.058528 8 6 0 0.411394 -1.426361 0.530198 9 1 0 0.010873 -1.034484 1.459658 10 1 0 0.278085 -2.493506 0.420776 11 6 0 -1.531682 -0.681100 -0.269931 12 1 0 -1.293413 -1.255406 -1.157055 13 1 0 -1.984500 -1.261625 0.523943 14 6 0 -1.537267 0.668260 -0.270326 15 1 0 -1.995503 1.245432 0.522926 16 1 0 -1.303916 1.243932 -1.157900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081009 0.000000 3 H 1.085326 1.810959 0.000000 4 C 1.354855 2.137000 2.148096 0.000000 5 H 2.130323 2.490344 3.101629 1.090351 0.000000 6 C 2.438581 3.427685 2.755148 1.439706 2.165048 7 H 3.387801 4.280716 3.826767 2.165032 2.430026 8 C 2.855519 3.926073 2.661165 2.438588 3.387802 9 H 2.661169 3.686990 2.067540 2.755205 3.826819 10 H 3.926001 4.988656 3.686950 3.427659 4.280685 11 C 2.969371 3.709230 2.877814 3.097379 3.919330 12 H 3.593862 4.353935 3.709922 3.325170 3.966791 13 H 3.593820 4.374635 3.175772 3.861091 4.797390 14 C 2.228283 2.651042 2.344171 2.765829 3.475465 15 H 2.400356 2.575915 2.216058 3.361504 4.113433 16 H 2.404562 2.547784 2.933047 2.730738 3.107521 6 7 8 9 10 6 C 0.000000 7 H 1.090360 0.000000 8 C 1.354820 2.130294 0.000000 9 H 2.148110 3.101650 1.085303 0.000000 10 H 2.136986 2.490353 1.080991 1.810919 0.000000 11 C 2.766667 3.476788 2.229611 2.344320 2.652763 12 H 2.731301 3.108823 2.404665 2.932091 2.547950 13 H 3.362115 4.114825 2.401558 2.215551 2.578268 14 C 3.097724 3.919666 2.970784 2.879049 3.710781 15 H 3.861920 4.798094 3.596065 3.178211 4.377133 16 H 3.325187 3.966492 3.594778 3.710992 4.354697 11 12 13 14 15 11 C 0.000000 12 H 1.083323 0.000000 13 H 1.082723 1.817524 0.000000 14 C 1.349372 2.132193 2.134324 0.000000 15 H 2.134310 3.093454 2.507081 1.082754 0.000000 16 H 2.132162 2.499360 3.093478 1.083345 1.817545 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3349834 3.7312295 2.3905641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4952432207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000376 0.000002 -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) = 0.106551598618 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.03D-05 Max=5.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=9.76D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017293118 0.007092099 0.006950587 2 1 0.001226208 0.000545198 0.000698143 3 1 -0.000503694 0.000055480 -0.000663077 4 6 0.000415817 0.003229914 0.000649673 5 1 -0.000228666 -0.000235879 -0.000448807 6 6 0.000434858 -0.003228288 0.000639380 7 1 -0.000232271 0.000233249 -0.000449271 8 6 0.017299778 -0.006919283 0.006918648 9 1 -0.000502119 -0.000058623 -0.000662601 10 1 0.001230369 -0.000533918 0.000699083 11 6 -0.018583298 0.002749287 -0.007350796 12 1 0.000177056 -0.000093911 0.000198509 13 1 0.000204162 -0.000098927 -0.000002641 14 6 -0.018609444 -0.002930744 -0.007373078 15 1 0.000204577 0.000099432 -0.000001722 16 1 0.000173549 0.000094915 0.000197972 ------------------------------------------------------------------- Cartesian Forces: Max 0.018609444 RMS 0.005841262 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 = 0.000010697 at pt 45 Maximum DWI gradient std dev = 0.011090871 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.78371 # 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 0.414497 1.435951 0.537441 2 1 0 0.270221 2.501621 0.430604 3 1 0 -0.003817 1.033911 1.454344 4 6 0 1.228429 0.728325 -0.275487 5 1 0 1.799839 1.220894 -1.063014 6 6 0 1.235257 -0.717345 -0.275806 7 1 0 1.811335 -1.204124 -1.063542 8 6 0 0.428098 -1.433021 0.536787 9 1 0 0.005770 -1.035394 1.453753 10 1 0 0.293635 -2.499891 0.429275 11 6 0 -1.549672 -0.678459 -0.277029 12 1 0 -1.292469 -1.256902 -1.155916 13 1 0 -1.983847 -1.263157 0.523899 14 6 0 -1.555279 0.665444 -0.277444 15 1 0 -1.994850 1.246959 0.522891 16 1 0 -1.303017 1.245428 -1.156769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080686 0.000000 3 H 1.085050 1.810335 0.000000 4 C 1.350582 2.135722 2.145723 0.000000 5 H 2.127646 2.492165 3.102455 1.090566 0.000000 6 C 2.443706 3.433955 2.756015 1.445686 2.166846 7 H 3.388849 4.282528 3.826660 2.166833 2.425045 8 C 2.869005 3.939239 2.667249 2.443713 3.388850 9 H 2.667252 3.691510 2.069327 2.756060 3.826701 10 H 3.939183 5.001567 3.691476 3.433934 4.282502 11 C 2.998675 3.731711 2.884360 3.113983 3.929955 12 H 3.610076 4.368700 3.704309 3.327342 3.963644 13 H 3.610737 4.388972 3.172186 3.863124 4.796361 14 C 2.266658 2.684275 2.354123 2.784419 3.490339 15 H 2.416792 2.590992 2.208439 3.360939 4.112838 16 H 2.420021 2.563757 2.924135 2.729885 3.104369 6 7 8 9 10 6 C 0.000000 7 H 1.090573 0.000000 8 C 1.350557 2.127626 0.000000 9 H 2.145732 3.102468 1.085032 0.000000 10 H 2.135711 2.492174 1.080671 1.810296 0.000000 11 C 2.785201 3.491604 2.267871 2.354232 2.685938 12 H 2.730405 3.105627 2.420043 2.923159 2.563898 13 H 3.361557 4.114226 2.417953 2.207958 2.593335 14 C 3.114354 3.930309 3.000053 2.885614 3.733267 15 H 3.863935 4.797043 3.612916 3.174605 4.391447 16 H 3.327372 3.963355 3.610953 3.705387 4.369467 11 12 13 14 15 11 C 0.000000 12 H 1.083140 0.000000 13 H 1.082527 1.816540 0.000000 14 C 1.343914 2.129835 2.131976 0.000000 15 H 2.131968 3.095328 2.510140 1.082552 0.000000 16 H 2.129817 2.502353 3.095347 1.083157 1.816561 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3076167 3.6786866 2.3648956 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2246472935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000402 0.000002 -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) = 0.103367415618 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.38D-09 Max=3.99D-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 0.017508745 0.007371300 0.007314592 2 1 0.001537896 0.000622923 0.000828578 3 1 -0.000292158 0.000181266 -0.000526824 4 6 0.000805468 0.002651537 0.000425941 5 1 -0.000153582 -0.000228624 -0.000407857 6 6 0.000818679 -0.002646159 0.000416899 7 1 -0.000156918 0.000226663 -0.000408132 8 6 0.017522075 -0.007198439 0.007283297 9 1 -0.000290598 -0.000182701 -0.000526967 10 1 0.001542730 -0.000608824 0.000828972 11 6 -0.019246835 0.001988863 -0.007584452 12 1 -0.000079415 -0.000087938 0.000087239 13 1 -0.000079455 -0.000094193 -0.000106117 14 6 -0.019274414 -0.002174554 -0.007605768 15 1 -0.000079048 0.000092485 -0.000105654 16 1 -0.000083170 0.000086394 0.000086253 ------------------------------------------------------------------- Cartesian Forces: Max 0.019274414 RMS 0.005979546 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 = 0.000006144 at pt 34 Maximum DWI gradient std dev = 0.007639565 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04498 # 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 0.430915 1.442811 0.544221 2 1 0 0.288724 2.508757 0.440257 3 1 0 -0.006419 1.036233 1.449844 4 6 0 1.229244 0.730683 -0.275088 5 1 0 1.798577 1.218493 -1.067393 6 6 0 1.236083 -0.719698 -0.275414 7 1 0 1.810038 -1.201740 -1.067923 8 6 0 0.444530 -1.439719 0.543539 9 1 0 0.003186 -1.037728 1.449247 10 1 0 0.312193 -2.506859 0.438931 11 6 0 -1.567777 -0.676605 -0.284141 12 1 0 -1.294396 -1.258163 -1.155835 13 1 0 -1.986197 -1.264465 0.522567 14 6 0 -1.573407 0.663416 -0.284576 15 1 0 -1.997199 1.248238 0.521565 16 1 0 -1.304988 1.246661 -1.156700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080402 0.000000 3 H 1.084767 1.809614 0.000000 4 C 1.347488 2.134911 2.143738 0.000000 5 H 2.125587 2.493481 3.102855 1.090801 0.000000 6 C 2.448783 3.439854 2.757466 1.450396 2.167997 7 H 3.390374 4.284482 3.827164 2.167986 2.420260 8 C 2.882562 3.952898 2.674898 2.448789 3.390374 9 H 2.674901 3.698263 2.073984 2.757504 3.827197 10 H 3.952856 5.015671 3.698237 3.439837 4.284460 11 C 3.028675 3.757376 2.894539 3.131113 3.941728 12 H 3.627968 4.386738 3.703067 3.331664 3.963349 13 H 3.629358 4.406727 3.173732 3.867290 4.797663 14 C 2.304705 2.719962 2.366993 2.803474 3.505879 15 H 2.436003 2.611697 2.206775 3.363399 4.115044 16 H 2.438230 2.585164 2.919697 2.732363 3.104978 6 7 8 9 10 6 C 0.000000 7 H 1.090806 0.000000 8 C 1.347469 2.125572 0.000000 9 H 2.143743 3.102863 1.084753 0.000000 10 H 2.134902 2.493488 1.080390 1.809577 0.000000 11 C 2.804205 3.507094 2.305813 2.367059 2.721570 12 H 2.732840 3.106191 2.438175 2.918692 2.585274 13 H 3.364021 4.116429 2.437127 2.206307 2.614026 14 C 3.131505 3.942098 3.030020 2.895804 3.758935 15 H 3.868082 4.798324 3.631478 3.176126 4.409180 16 H 3.331708 3.963071 3.628810 3.704149 4.387508 11 12 13 14 15 11 C 0.000000 12 H 1.082958 0.000000 13 H 1.082327 1.815395 0.000000 14 C 1.340033 2.128240 2.130399 0.000000 15 H 2.130395 3.096715 2.512727 1.082348 0.000000 16 H 2.128232 2.504847 3.096730 1.082970 1.815414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2794568 3.6243634 2.3383538 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9274146683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000421 0.000002 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100187123295 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.52D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016849043 0.007119183 0.007179492 2 1 0.001749484 0.000646845 0.000896056 3 1 -0.000086532 0.000290032 -0.000376054 4 6 0.001062702 0.002056397 0.000279154 5 1 -0.000080876 -0.000211954 -0.000345340 6 6 0.001070610 -0.002048399 0.000271240 7 1 -0.000083885 0.000210691 -0.000345506 8 6 0.016865948 -0.006954542 0.007150773 9 1 -0.000084634 -0.000289772 -0.000376597 10 1 0.001754351 -0.000630768 0.000896002 11 6 -0.018849839 0.001351984 -0.007392215 12 1 -0.000310574 -0.000076028 -0.000015120 13 1 -0.000332768 -0.000083564 -0.000197241 14 6 -0.018876331 -0.001532289 -0.007411165 15 1 -0.000332527 0.000079844 -0.000197152 16 1 -0.000314170 0.000072342 -0.000016325 ------------------------------------------------------------------- Cartesian Forces: Max 0.018876331 RMS 0.005802648 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= -0.0001282092 Current lowest Hessian eigenvalue = 0.0000204259 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003491 at pt 34 Maximum DWI gradient std dev = 0.005478566 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 1.30628 # 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 0.447068 1.449550 0.551027 2 1 0 0.309865 2.516267 0.450782 3 1 0 -0.006836 1.039829 1.446674 4 6 0 1.230319 0.732543 -0.274807 5 1 0 1.798031 1.216188 -1.071165 6 6 0 1.237164 -0.721549 -0.275141 7 1 0 1.809459 -1.199445 -1.071696 8 6 0 0.460701 -1.446301 0.550318 9 1 0 0.002792 -1.041318 1.446069 10 1 0 0.333389 -2.514176 0.449453 11 6 0 -1.585903 -0.675298 -0.291223 12 1 0 -1.298852 -1.259227 -1.156701 13 1 0 -1.991221 -1.265590 0.520125 14 6 0 -1.591557 0.661936 -0.291675 15 1 0 -2.002223 1.249312 0.519123 16 1 0 -1.309486 1.247674 -1.157580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080166 0.000000 3 H 1.084475 1.808859 0.000000 4 C 1.345207 2.134336 2.142073 0.000000 5 H 2.123927 2.494227 3.102928 1.091053 0.000000 6 C 2.453666 3.445331 2.759464 1.454108 2.168652 7 H 3.392125 4.286402 3.828246 2.168643 2.415659 8 C 2.895883 3.966687 2.683820 2.453671 3.392124 9 H 2.683823 3.706926 2.081170 2.759496 3.828274 10 H 3.966657 5.030499 3.706907 3.445319 4.286382 11 C 3.058976 3.785577 2.907817 3.148554 3.954370 12 H 3.647197 4.407531 3.705743 3.337902 3.965562 13 H 3.649411 4.427443 3.179817 3.873341 4.801027 14 C 2.342322 2.757751 2.382436 2.822809 3.521946 15 H 2.457670 2.637347 2.210385 3.368486 4.119714 16 H 2.458775 2.611217 2.919287 2.737747 3.108879 6 7 8 9 10 6 C 0.000000 7 H 1.091057 0.000000 8 C 1.345192 2.123915 0.000000 9 H 2.142076 3.102933 1.084464 0.000000 10 H 2.134329 2.494233 1.080157 1.808825 0.000000 11 C 2.823492 3.523117 2.343336 2.382458 2.759304 12 H 2.738179 3.110048 2.458645 2.918248 2.611291 13 H 3.369110 4.121097 2.458758 2.209923 2.639654 14 C 3.148963 3.954754 3.060290 2.909085 3.787133 15 H 3.874116 4.801670 3.651478 3.182185 4.429874 16 H 3.337959 3.965298 3.648010 3.706824 4.408300 11 12 13 14 15 11 C 0.000000 12 H 1.082785 0.000000 13 H 1.082133 1.814155 0.000000 14 C 1.337246 2.127161 2.129345 0.000000 15 H 2.129343 3.097722 2.514926 1.082151 0.000000 16 H 2.127158 2.506923 3.097733 1.082794 1.814172 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2513718 3.5690858 2.3113770 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6121456459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000435 0.000002 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971275819760E-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=3.12D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015768591 0.006573874 0.006759121 2 1 0.001861989 0.000629141 0.000909571 3 1 0.000078398 0.000368224 -0.000240815 4 6 0.001209619 0.001550404 0.000208380 5 1 -0.000021766 -0.000192286 -0.000280922 6 6 0.001213485 -0.001540779 0.000201452 7 1 -0.000024452 0.000191624 -0.000281043 8 6 0.015787026 -0.006421278 0.006733873 9 1 0.000080653 -0.000366618 -0.000241594 10 1 0.001866495 -0.000611975 0.000909182 11 6 -0.017886232 0.000896386 -0.006971507 12 1 -0.000484727 -0.000063127 -0.000095270 13 1 -0.000525718 -0.000071749 -0.000263075 14 6 -0.017909732 -0.001066246 -0.006987571 15 1 -0.000525636 0.000066508 -0.000263234 16 1 -0.000487994 0.000057897 -0.000096549 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909732 RMS 0.005462764 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 = 0.000001966 at pt 34 Maximum DWI gradient std dev = 0.004109987 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 1.56761 # 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 0.462983 1.456074 0.557773 2 1 0 0.333201 2.523933 0.461894 3 1 0 -0.005435 1.044491 1.444690 4 6 0 1.231597 0.734014 -0.274575 5 1 0 1.798081 1.213966 -1.074396 6 6 0 1.238446 -0.723010 -0.274915 7 1 0 1.809478 -1.197227 -1.074929 8 6 0 0.476634 -1.452672 0.557040 9 1 0 0.004222 -1.045957 1.444074 10 1 0 0.356779 -2.521629 0.460559 11 6 0 -1.604011 -0.674363 -0.298250 12 1 0 -1.305431 -1.260127 -1.158375 13 1 0 -1.998541 -1.266566 0.516770 14 6 0 -1.609686 0.660830 -0.298717 15 1 0 -2.009544 1.250217 0.515766 16 1 0 -1.316105 1.248503 -1.159269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079981 0.000000 3 H 1.084176 1.808124 0.000000 4 C 1.343481 2.133849 2.140681 0.000000 5 H 2.122518 2.494409 3.102771 1.091317 0.000000 6 C 2.458276 3.450361 2.761945 1.457040 2.168925 7 H 3.393932 4.288152 3.829842 2.168918 2.411220 8 C 2.908778 3.980328 2.693721 2.458281 3.393930 9 H 2.693725 3.717125 2.090470 2.761974 3.829866 10 H 3.980308 5.045617 3.717112 3.450353 4.288135 11 C 3.089337 3.815718 2.923652 3.166190 3.967672 12 H 3.667451 4.430518 3.711765 3.345775 3.969883 13 H 3.670634 4.450609 3.189748 3.881023 4.806162 14 C 2.379484 2.797229 2.400059 2.842328 3.538434 15 H 2.481437 2.667153 2.218485 3.375811 4.126492 16 H 2.481224 2.641041 2.922341 2.745572 3.115534 6 7 8 9 10 6 C 0.000000 7 H 1.091321 0.000000 8 C 1.343470 2.122509 0.000000 9 H 2.140684 3.102774 1.084168 0.000000 10 H 2.133843 2.494412 1.079974 1.808094 0.000000 11 C 2.842969 3.539566 2.380414 2.400039 2.798728 12 H 2.745961 3.116661 2.481024 2.921266 2.641075 13 H 3.376434 4.127872 2.482489 2.218022 2.669434 14 C 3.166612 3.968068 3.090622 2.924917 3.817267 15 H 3.881783 4.806789 3.672655 3.192088 4.453016 16 H 3.345844 3.969632 3.668239 3.712843 4.431284 11 12 13 14 15 11 C 0.000000 12 H 1.082629 0.000000 13 H 1.081950 1.812886 0.000000 14 C 1.335205 2.126419 2.128635 0.000000 15 H 2.128635 3.098443 2.516808 1.081965 0.000000 16 H 2.126419 2.508653 3.098451 1.082635 1.812899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2239379 3.5134261 2.2842598 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2854892118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.942504827100E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.21D-06 Max=5.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.45D-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 0.014506511 0.005895625 0.006199869 2 1 0.001887759 0.000582791 0.000882105 3 1 0.000196716 0.000414327 -0.000131808 4 6 0.001285883 0.001150626 0.000188689 5 1 0.000021506 -0.000172443 -0.000223725 6 6 0.001286956 -0.001140037 0.000182631 7 1 0.000019116 0.000172253 -0.000223840 8 6 0.014525141 -0.005756542 0.006178314 9 1 0.000199247 -0.000411793 -0.000132706 10 1 0.001891692 -0.000565332 0.000881495 11 6 -0.016645107 0.000588411 -0.006439425 12 1 -0.000598164 -0.000051109 -0.000151067 13 1 -0.000655749 -0.000060391 -0.000302652 14 6 -0.016664725 -0.000745464 -0.006452611 15 1 -0.000655759 0.000054150 -0.000302944 16 1 -0.000601023 0.000044927 -0.000152326 ------------------------------------------------------------------- Cartesian Forces: Max 0.016664725 RMS 0.005046647 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 = 0.000001068 at pt 34 Maximum DWI gradient std dev = 0.003247061 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 1.82896 # 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 0.478689 1.462330 0.564417 2 1 0 0.358268 2.531565 0.473338 3 1 0 -0.002542 1.050001 1.443727 4 6 0 1.233055 0.735180 -0.274344 5 1 0 1.798614 1.211814 -1.077171 6 6 0 1.239905 -0.724165 -0.274691 7 1 0 1.809980 -1.195076 -1.077705 8 6 0 0.492361 -1.458777 0.563661 9 1 0 0.007149 -1.051433 1.443098 10 1 0 0.381898 -2.529031 0.471994 11 6 0 -1.622095 -0.673684 -0.305209 12 1 0 -1.313743 -1.260891 -1.160716 13 1 0 -2.007805 -1.267417 0.512689 14 6 0 -1.627788 0.659981 -0.305690 15 1 0 -2.018808 1.250982 0.511682 16 1 0 -1.324454 1.249181 -1.161626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079843 0.000000 3 H 1.083875 1.807449 0.000000 4 C 1.342138 2.133373 2.139528 0.000000 5 H 2.121266 2.494076 3.102462 1.091589 0.000000 6 C 2.462582 3.454940 2.764833 1.459361 2.168904 7 H 3.395689 4.289645 3.831870 2.168898 2.406917 8 C 2.921139 3.993617 2.704333 2.462586 3.395686 9 H 2.704336 3.728485 2.101457 2.764858 3.831891 10 H 3.993604 5.060652 3.728476 3.454934 4.289629 11 C 3.119632 3.847285 2.941568 3.183981 3.981492 12 H 3.688473 4.455163 3.720564 3.355017 3.975929 13 H 3.692810 4.475726 3.202865 3.890115 4.812803 14 C 2.416216 2.837981 2.419505 2.862004 3.555268 15 H 2.506979 2.700344 2.230344 3.385041 4.135057 16 H 2.505191 2.673793 2.928308 2.755416 3.124433 6 7 8 9 10 6 C 0.000000 7 H 1.091593 0.000000 8 C 1.342129 2.121259 0.000000 9 H 2.139530 3.102464 1.083868 0.000000 10 H 2.133368 2.494078 1.079837 1.807423 0.000000 11 C 2.862608 3.556366 2.417071 2.419444 2.839427 12 H 2.755764 3.125519 2.504926 2.927197 2.673784 13 H 3.385663 4.136432 2.507997 2.229877 2.702593 14 C 3.184413 3.981896 3.120889 2.942825 3.848822 15 H 3.890861 4.813415 3.694789 3.205176 4.478109 16 H 3.355098 3.975690 3.689237 3.721637 4.455922 11 12 13 14 15 11 C 0.000000 12 H 1.082490 0.000000 13 H 1.081781 1.811643 0.000000 14 C 1.333678 2.125898 2.128150 0.000000 15 H 2.128152 3.098957 2.518423 1.081793 0.000000 16 H 2.125900 2.510095 3.098962 1.082494 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): 4.1975057 3.4577447 2.2571813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9521829804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000444 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) = 0.915868154257E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.87D-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=2.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013189867 0.005180290 0.005590204 2 1 0.001843665 0.000519195 0.000826533 3 1 0.000274925 0.000432283 -0.000049406 4 6 0.001323059 0.000845833 0.000197505 5 1 0.000050496 -0.000153471 -0.000176698 6 6 0.001322346 -0.000834666 0.000192226 7 1 0.000048374 0.000153625 -0.000176828 8 6 0.013207821 -0.005054912 0.005572174 9 1 0.000277617 -0.000429174 -0.000050332 10 1 0.001846935 -0.000502134 0.000825797 11 6 -0.015292063 0.000383586 -0.005863893 12 1 -0.000659528 -0.000040578 -0.000185325 13 1 -0.000731934 -0.000049915 -0.000320316 14 6 -0.015307666 -0.000527019 -0.005874479 15 1 -0.000731962 0.000043120 -0.000320658 16 1 -0.000661952 0.000033935 -0.000186504 ------------------------------------------------------------------- Cartesian Forces: Max 0.015307666 RMS 0.004603331 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 = 0.000000526 at pt 34 Maximum DWI gradient std dev = 0.002724351 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 2.09032 # 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 0.494218 1.468289 0.570939 2 1 0 0.384614 2.539009 0.484902 3 1 0 0.001593 1.056156 1.443636 4 6 0 1.234695 0.736109 -0.274084 5 1 0 1.799530 1.209724 -1.079578 6 6 0 1.241543 -0.725079 -0.274437 7 1 0 1.810867 -1.192980 -1.080114 8 6 0 0.507911 -1.464589 0.570163 9 1 0 0.011323 -1.057543 1.442993 10 1 0 0.408290 -2.536233 0.483546 11 6 0 -1.640170 -0.673184 -0.312099 12 1 0 -1.323457 -1.261541 -1.163599 13 1 0 -2.018719 -1.268158 0.508037 14 6 0 -1.645880 0.659312 -0.312592 15 1 0 -2.029723 1.251622 0.507025 16 1 0 -1.334201 1.249733 -1.164524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079748 0.000000 3 H 1.083573 1.806856 0.000000 4 C 1.341066 2.132872 2.138582 0.000000 5 H 2.120119 2.493308 3.102059 1.091866 0.000000 6 C 2.466580 3.459074 2.768041 1.461204 2.168655 7 H 3.397337 4.290829 3.834241 2.168650 2.402731 8 C 2.932910 4.006403 2.715413 2.466584 3.397333 9 H 2.715417 3.740651 2.113721 2.768064 3.834260 10 H 4.006397 5.075297 3.740646 3.459070 4.290815 11 C 3.149806 3.879839 2.961184 3.201937 3.995736 12 H 3.710058 4.480986 3.731642 3.365410 3.983372 13 H 3.715771 4.502340 3.218609 3.900449 4.820731 14 C 2.452567 2.879611 2.440489 2.881855 3.572404 15 H 2.534029 2.736216 2.245371 3.395925 4.145147 16 H 2.530358 2.708720 2.936718 2.766933 3.135138 6 7 8 9 10 6 C 0.000000 7 H 1.091869 0.000000 8 C 1.341059 2.120113 0.000000 9 H 2.138584 3.102060 1.083568 0.000000 10 H 2.132868 2.493307 1.079744 1.806833 0.000000 11 C 2.882427 3.573471 2.453358 2.440392 2.881006 12 H 2.767242 3.136185 2.530034 2.935571 2.708667 13 H 3.396544 4.146517 2.535016 2.244899 2.738428 14 C 3.202375 3.996145 3.151036 2.962430 3.881361 15 H 3.901180 4.821330 3.717711 3.220892 4.504698 16 H 3.365501 3.983143 3.710803 3.732707 4.481735 11 12 13 14 15 11 C 0.000000 12 H 1.082369 0.000000 13 H 1.081627 1.810469 0.000000 14 C 1.332509 2.125522 2.127812 0.000000 15 H 2.127815 3.099319 2.519805 1.081637 0.000000 16 H 2.125525 2.511297 3.099323 1.082371 1.810477 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722776 3.4022482 2.2302404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6154459257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.891496521375E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.30D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.21D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.33D-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 0.011886425 0.004480099 0.004979406 2 1 0.001747086 0.000447462 0.000753706 3 1 0.000322880 0.000427735 0.000010452 4 6 0.001341293 0.000618274 0.000219538 5 1 0.000067998 -0.000135627 -0.000139745 6 6 0.001339548 -0.000606749 0.000214956 7 1 0.000066109 0.000136014 -0.000139893 8 6 0.011903139 -0.004367992 0.004964529 9 1 0.000325614 -0.000424307 0.000009570 10 1 0.001749685 -0.000431300 0.000752914 11 6 -0.013920622 0.000247299 -0.005283710 12 1 -0.000680913 -0.000031674 -0.000202457 13 1 -0.000766410 -0.000040458 -0.000321664 14 6 -0.013932527 -0.000377165 -0.005292080 15 1 -0.000766405 0.000033452 -0.000321997 16 1 -0.000682901 0.000024936 -0.000203526 ------------------------------------------------------------------- Cartesian Forces: Max 0.013932527 RMS 0.004160128 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 = 0.000000193 at pt 34 Maximum DWI gradient std dev = 0.002441664 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 2.35170 # 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 0.509595 1.473934 0.577333 2 1 0 0.411807 2.546138 0.496410 3 1 0 0.006798 1.062764 1.444296 4 6 0 1.236533 0.736849 -0.273773 5 1 0 1.800749 1.207690 -1.081700 6 6 0 1.243378 -0.725804 -0.274132 7 1 0 1.812058 -1.190939 -1.082238 8 6 0 0.523310 -1.470089 0.576539 9 1 0 0.016571 -1.064097 1.443640 10 1 0 0.435525 -2.543112 0.495041 11 6 0 -1.658266 -0.672813 -0.318921 12 1 0 -1.334306 -1.262095 -1.166914 13 1 0 -2.031058 -1.268799 0.502933 14 6 0 -1.663988 0.658773 -0.319424 15 1 0 -2.042060 1.252151 0.501916 16 1 0 -1.345080 1.250180 -1.167854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079691 0.000000 3 H 1.083277 1.806355 0.000000 4 C 1.340192 2.132342 2.137810 0.000000 5 H 2.119047 2.492195 3.101600 1.092144 0.000000 6 C 2.470279 3.462780 2.771480 1.462669 2.168231 7 H 3.398843 4.291687 3.836863 2.168227 2.398655 8 C 2.944056 4.018574 2.726744 2.470282 3.398839 9 H 2.726749 3.753299 2.126883 2.771502 3.836880 10 H 4.018572 5.089306 3.753297 3.462779 4.291674 11 C 3.179845 3.913005 2.982214 3.220100 4.010350 12 H 3.732054 4.507571 3.744589 3.376787 3.991951 13 H 3.739390 4.530053 3.236543 3.911911 4.829783 14 C 2.488599 2.921756 2.462812 2.901930 3.589816 15 H 2.562385 2.774148 2.263133 3.408284 4.156562 16 H 2.556475 2.745165 2.947207 2.779858 3.147296 6 7 8 9 10 6 C 0.000000 7 H 1.092146 0.000000 8 C 1.340186 2.119041 0.000000 9 H 2.137812 3.101600 1.083273 0.000000 10 H 2.132338 2.492193 1.079688 1.806336 0.000000 11 C 2.902473 3.590856 2.489332 2.462682 2.923100 12 H 2.780130 3.148307 2.556096 2.946026 2.745069 13 H 3.408901 4.157928 2.563344 2.262657 2.776323 14 C 3.220540 4.010762 3.181050 2.983446 3.914508 15 H 3.912629 4.830368 3.741295 3.238798 4.532384 16 H 3.376887 3.991730 3.732781 3.745647 4.508308 11 12 13 14 15 11 C 0.000000 12 H 1.082264 0.000000 13 H 1.081489 1.809392 0.000000 14 C 1.331598 2.125244 2.127568 0.000000 15 H 2.127571 3.099571 2.520975 1.081497 0.000000 16 H 2.125247 2.512298 3.099573 1.082266 1.809397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1483699 3.3470408 2.2034857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2773980226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.869410822643E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.29D-08 Max=2.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-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 0.010632029 0.003820716 0.004393326 2 1 0.001613881 0.000374356 0.000671955 3 1 0.000349605 0.000406338 0.000052862 4 6 0.001351931 0.000450819 0.000245413 5 1 0.000076839 -0.000118874 -0.000111478 6 6 0.001349664 -0.000439030 0.000241452 7 1 0.000075170 0.000119405 -0.000111652 8 6 0.010647101 -0.003721159 0.004381188 9 1 0.000352287 -0.000402782 0.000052039 10 1 0.001615846 -0.000359426 0.000671174 11 6 -0.012582913 0.000156096 -0.004720639 12 1 -0.000673740 -0.000024350 -0.000206794 13 1 -0.000770410 -0.000032118 -0.000311815 14 6 -0.012591626 -0.000272903 -0.004727180 15 1 -0.000770345 0.000025147 -0.000312120 16 1 -0.000675320 0.000017765 -0.000207732 ------------------------------------------------------------------- Cartesian Forces: Max 0.012591626 RMS 0.003731970 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 = 0.000000043 at pt 14 Maximum DWI gradient std dev = 0.002327513 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.61307 # 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 0.524841 1.479252 0.583598 2 1 0 0.439440 2.552854 0.507717 3 1 0 0.012977 1.069647 1.445623 4 6 0 1.238600 0.737442 -0.273397 5 1 0 1.802206 1.205714 -1.083612 6 6 0 1.245442 -0.726378 -0.273762 7 1 0 1.813486 -1.188952 -1.084153 8 6 0 0.538578 -1.475265 0.582786 9 1 0 0.022796 -1.070917 1.444954 10 1 0 0.463195 -2.549574 0.506335 11 6 0 -1.676415 -0.672536 -0.325678 12 1 0 -1.346085 -1.262569 -1.170571 13 1 0 -2.044655 -1.269348 0.497468 14 6 0 -1.682148 0.658327 -0.326190 15 1 0 -2.055655 1.252578 0.496445 16 1 0 -1.356885 1.250539 -1.171526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079664 0.000000 3 H 1.082991 1.805947 0.000000 4 C 1.339468 2.131788 2.137181 0.000000 5 H 2.118035 2.490832 3.101110 1.092419 0.000000 6 C 2.473688 3.466080 2.775060 1.463836 2.167677 7 H 3.400193 4.292222 3.839644 2.167674 2.394692 8 C 2.954549 4.030038 2.738123 2.473692 3.400189 9 H 2.738128 3.766129 2.140587 2.775080 3.839661 10 H 4.030039 5.102484 3.766128 3.466080 4.292210 11 C 3.209751 3.946458 3.004455 3.238530 4.025306 12 H 3.754338 4.534557 3.759089 3.389035 4.001464 13 H 3.763580 4.558516 3.256339 3.924436 4.839843 14 C 2.524367 2.964080 2.486353 2.922295 3.607497 15 H 2.591898 2.813601 2.283340 3.422008 4.169157 16 H 2.583343 2.782565 2.959512 2.794001 3.160632 6 7 8 9 10 6 C 0.000000 7 H 1.092421 0.000000 8 C 1.339463 2.118030 0.000000 9 H 2.137183 3.101110 1.082987 0.000000 10 H 2.131784 2.490829 1.079661 1.805930 0.000000 11 C 2.922813 3.608514 2.525050 2.486194 2.965375 12 H 2.794240 3.161610 2.582917 2.958300 2.782425 13 H 3.422623 4.170520 2.592832 2.282862 2.815736 14 C 3.238971 4.025717 3.210931 3.005673 3.947939 15 H 3.925140 4.840414 3.765451 3.258566 4.560818 16 H 3.389142 4.001250 3.755050 3.760139 4.535280 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 H 1.081367 1.808425 0.000000 14 C 1.330876 2.125032 2.127382 0.000000 15 H 2.127386 3.099741 2.521950 1.081374 0.000000 16 H 2.125035 2.513131 3.099741 1.082175 1.808428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258549 3.2921614 2.1769360 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9394162170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.849562347071E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.13D-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=1.62D-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 0.009445138 0.003213076 0.003844798 2 1 0.001457663 0.000304556 0.000587361 3 1 0.000361933 0.000373063 0.000082362 4 6 0.001360295 0.000328824 0.000269576 5 1 0.000079574 -0.000103080 -0.000090238 6 6 0.001357833 -0.000316857 0.000266176 7 1 0.000078099 0.000103684 -0.000090425 8 6 0.009458362 -0.003125144 0.003834919 9 1 0.000364454 -0.000369473 0.000081658 10 1 0.001459070 -0.000291107 0.000586611 11 6 -0.011307389 0.000094750 -0.004186487 12 1 -0.000647267 -0.000018477 -0.000202026 13 1 -0.000752969 -0.000024961 -0.000294814 14 6 -0.011313483 -0.000199261 -0.004191568 15 1 -0.000752838 0.000018198 -0.000295074 16 1 -0.000648476 0.000012209 -0.000202830 ------------------------------------------------------------------- Cartesian Forces: Max 0.011313483 RMS 0.003326808 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 = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002322366 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 2.87445 # 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 0.539969 1.484226 0.589733 2 1 0 0.467132 2.559081 0.518702 3 1 0 0.020087 1.076633 1.447561 4 6 0 1.240937 0.737917 -0.272946 5 1 0 1.803848 1.203804 -1.085379 6 6 0 1.247775 -0.726833 -0.273315 7 1 0 1.815100 -1.187030 -1.085924 8 6 0 0.553727 -1.480098 0.588907 9 1 0 0.029954 -1.077834 1.446879 10 1 0 0.490917 -2.555546 0.517305 11 6 0 -1.694655 -0.672330 -0.332374 12 1 0 -1.358640 -1.262976 -1.174493 13 1 0 -2.059392 -1.269812 0.491707 14 6 0 -1.700395 0.657953 -0.332893 15 1 0 -2.070387 1.252909 0.490680 16 1 0 -1.369461 1.250824 -1.175462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079660 0.000000 3 H 1.082718 1.805624 0.000000 4 C 1.338861 2.131225 2.136667 0.000000 5 H 2.117080 2.489310 3.100607 1.092688 0.000000 6 C 2.476817 3.468995 2.778691 1.464766 2.167032 7 H 3.401381 4.292457 3.842498 2.167029 2.390861 8 C 2.964356 4.040717 2.749352 2.476820 3.401377 9 H 2.749357 3.778861 2.154490 2.778710 3.842513 10 H 4.040719 5.114683 3.778861 3.468995 4.292447 11 C 3.239530 3.979908 3.027768 3.257303 4.040596 12 H 3.776815 4.561631 3.774895 3.402082 4.011767 13 H 3.788273 4.587425 3.277758 3.937999 4.850835 14 C 2.559922 3.006272 2.511050 2.943030 3.625453 15 H 2.622457 2.854098 2.305814 3.437035 4.182831 16 H 2.610807 2.820426 2.973455 2.809233 3.174936 6 7 8 9 10 6 C 0.000000 7 H 1.092690 0.000000 8 C 1.338857 2.117076 0.000000 9 H 2.136670 3.100607 1.082715 0.000000 10 H 2.131222 2.489305 1.079658 1.805611 0.000000 11 C 2.943526 3.626449 2.560560 2.510866 3.007521 12 H 2.809442 3.175883 2.610339 2.972215 2.820244 13 H 3.437649 4.184191 2.623367 2.305336 2.856193 14 C 3.257743 4.041005 3.240686 3.028969 3.981365 15 H 3.938688 4.851391 3.790113 3.279956 4.589697 16 H 3.402193 4.011556 3.777511 3.775935 4.562337 11 12 13 14 15 11 C 0.000000 12 H 1.082098 0.000000 13 H 1.081261 1.807574 0.000000 14 C 1.330296 2.124867 2.127233 0.000000 15 H 2.127237 3.099850 2.522745 1.081267 0.000000 16 H 2.124870 2.513824 3.099849 1.082098 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): 4.1047879 3.2376118 2.1505954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6024065757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.831857379953E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.82D-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=3.61D-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 0.008335003 0.002660591 0.003339575 2 1 0.001289724 0.000241108 0.000504239 3 1 0.000364355 0.000331999 0.000102418 4 6 0.001367959 0.000240551 0.000288727 5 1 0.000078222 -0.000088143 -0.000074339 6 6 0.001365504 -0.000228424 0.000285811 7 1 0.000076933 0.000088772 -0.000074540 8 6 0.008346214 -0.002583392 0.003331586 9 1 0.000366650 -0.000328459 0.000101818 10 1 0.001290656 -0.000229232 0.000503552 11 6 -0.010108917 0.000053460 -0.003687358 12 1 -0.000608458 -0.000013868 -0.000191062 13 1 -0.000720878 -0.000019002 -0.000273595 14 6 -0.010112933 -0.000146538 -0.003691283 15 1 -0.000720688 0.000012562 -0.000273815 16 1 -0.000609347 0.000008014 -0.000191735 ------------------------------------------------------------------- Cartesian Forces: Max 0.010112933 RMS 0.002948703 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 = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002374550 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.13583 # 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 0.554983 1.488833 0.595741 2 1 0 0.494523 2.564760 0.529265 3 1 0 0.028123 1.083556 1.450078 4 6 0 1.243594 0.738300 -0.272411 5 1 0 1.805640 1.201977 -1.087055 6 6 0 1.250427 -0.727192 -0.272785 7 1 0 1.816865 -1.185187 -1.087604 8 6 0 0.568760 -1.484567 0.594900 9 1 0 0.038038 -1.084679 1.449384 10 1 0 0.518333 -2.560973 0.527852 11 6 0 -1.713021 -0.672179 -0.339008 12 1 0 -1.371850 -1.263329 -1.178614 13 1 0 -2.075182 -1.270198 0.485700 14 6 0 -1.718768 0.657634 -0.339534 15 1 0 -2.086172 1.253155 0.484669 16 1 0 -1.382689 1.251050 -1.179595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079672 0.000000 3 H 1.082462 1.805378 0.000000 4 C 1.338347 2.130668 2.136244 0.000000 5 H 2.116183 2.487709 3.100102 1.092949 0.000000 6 C 2.479667 3.471545 2.782282 1.465508 2.166331 7 H 3.402408 4.292430 3.845338 2.166329 2.387190 8 C 2.973432 4.050539 2.760231 2.479670 3.402405 9 H 2.760237 3.791227 2.168258 2.782300 3.845352 10 H 4.050542 5.125789 3.791227 3.471545 4.292421 11 C 3.269186 4.013094 3.052052 3.276501 4.056231 12 H 3.799397 4.588514 3.791809 3.415885 4.022755 13 H 3.813415 4.616512 3.300617 3.952603 4.862714 14 C 2.595299 3.048048 2.536878 2.964220 3.643700 15 H 2.653975 2.895217 2.330455 3.453344 4.197515 16 H 2.638737 2.858314 2.988917 2.825466 3.190050 6 7 8 9 10 6 C 0.000000 7 H 1.092951 0.000000 8 C 1.338344 2.116179 0.000000 9 H 2.136247 3.100102 1.082459 0.000000 10 H 2.130666 2.487704 1.079671 1.805367 0.000000 11 C 2.964698 3.644677 2.595898 2.536673 3.049251 12 H 2.825651 3.190970 2.638232 2.987653 2.858093 13 H 3.453958 4.198874 2.654865 2.329979 2.897274 14 C 3.276937 4.056636 3.270317 3.053235 4.014525 15 H 3.953277 4.863255 3.815224 3.302788 4.618753 16 H 3.415998 4.022544 3.800077 3.792839 4.589203 11 12 13 14 15 11 C 0.000000 12 H 1.082032 0.000000 13 H 1.081171 1.806838 0.000000 14 C 1.329825 2.124736 2.127105 0.000000 15 H 2.127109 3.099912 2.523377 1.081176 0.000000 16 H 2.124739 2.514402 3.099910 1.082032 1.806839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0852231 3.1833763 2.1244628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2670100300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.816172939132E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007305916 0.002163497 0.002879809 2 1 0.001119226 0.000185725 0.000425669 3 1 0.000359586 0.000286517 0.000115326 4 6 0.001374056 0.000176813 0.000300891 5 1 0.000074444 -0.000074020 -0.000062303 6 6 0.001371728 -0.000164558 0.000298382 7 1 0.000073325 0.000074642 -0.000062507 8 6 0.007315062 -0.002096115 0.002873372 9 1 0.000361599 -0.000283070 0.000114833 10 1 0.001119771 -0.000175451 0.000425053 11 6 -0.008994455 0.000025838 -0.003226045 12 1 -0.000562387 -0.000010308 -0.000176122 13 1 -0.000679111 -0.000014186 -0.000250212 14 6 -0.008996877 -0.000108392 -0.003229074 15 1 -0.000678879 0.000008145 -0.000250394 16 1 -0.000563004 0.000004924 -0.000176678 ------------------------------------------------------------------- Cartesian Forces: Max 0.008996877 RMS 0.002599536 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 = 0.000000268 at pt 67 Maximum DWI gradient std dev = 0.002443063 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.39721 # 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 0.569877 1.493046 0.601619 2 1 0 0.521281 2.569847 0.539324 3 1 0 0.037092 1.090247 1.453151 4 6 0 1.246625 0.738609 -0.271789 5 1 0 1.807562 1.200251 -1.088682 6 6 0 1.253453 -0.727474 -0.272168 7 1 0 1.818759 -1.183445 -1.089237 8 6 0 0.583672 -1.488642 0.600765 9 1 0 0.047055 -1.091285 1.452445 10 1 0 0.545110 -2.565815 0.537896 11 6 0 -1.731549 -0.672071 -0.345581 12 1 0 -1.385623 -1.263638 -1.182874 13 1 0 -2.091963 -1.270514 0.479485 14 6 0 -1.737298 0.657356 -0.346113 15 1 0 -2.102946 1.253322 0.478449 16 1 0 -1.396476 1.251226 -1.183867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079696 0.000000 3 H 1.082226 1.805196 0.000000 4 C 1.337910 2.130132 2.135892 0.000000 5 H 2.115351 2.486105 3.099609 1.093197 0.000000 6 C 2.482235 3.473748 2.785744 1.466099 2.165608 7 H 3.403278 4.292187 3.848084 2.165606 2.383723 8 C 2.981720 4.059434 2.770556 2.482238 3.403276 9 H 2.770562 3.802968 2.181555 2.785761 3.848097 10 H 4.059437 5.135718 3.802968 3.473749 4.292179 11 C 3.298709 4.045780 3.077222 3.296208 4.072235 12 H 3.822002 4.614960 3.809661 3.430423 4.034359 13 H 3.838955 4.645536 3.324770 3.968269 4.875462 14 C 2.630519 3.089142 2.563826 2.985955 3.662264 15 H 2.686377 2.936581 2.357201 3.470938 4.213168 16 H 2.667018 2.895850 3.005810 2.842649 3.205857 6 7 8 9 10 6 C 0.000000 7 H 1.093198 0.000000 8 C 1.337907 2.115347 0.000000 9 H 2.135895 3.099609 1.082224 0.000000 10 H 2.130130 2.486100 1.079696 1.805187 0.000000 11 C 2.986418 3.663225 2.631084 2.563604 3.090303 12 H 2.842812 3.206753 2.666480 3.004526 2.895591 13 H 3.471554 4.214525 2.687250 2.356729 2.938600 14 C 3.296637 4.072632 3.299816 3.078388 4.047184 15 H 3.968929 4.875987 3.840734 3.326913 4.647746 16 H 3.430536 4.034144 3.822666 3.810680 4.615629 11 12 13 14 15 11 C 0.000000 12 H 1.081977 0.000000 13 H 1.081095 1.806211 0.000000 14 C 1.329440 2.124632 2.126989 0.000000 15 H 2.126993 3.099940 2.523861 1.081099 0.000000 16 H 2.124634 2.514887 3.099938 1.081977 1.806211 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0672215 3.1294371 2.0985380 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9337463270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.802367284193E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.35D-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=2.42D-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 0.006359682 0.001721070 0.002465648 2 1 0.000953477 0.000139091 0.000353834 3 1 0.000349107 0.000239393 0.000122490 4 6 0.001376244 0.000130719 0.000305013 5 1 0.000069584 -0.000060752 -0.000052861 6 6 0.001374089 -0.000118388 0.000302853 7 1 0.000068626 0.000061350 -0.000053064 8 6 0.006366787 -0.001662616 0.002460478 9 1 0.000350804 -0.000236081 0.000122093 10 1 0.000953724 -0.000130366 0.000353296 11 6 -0.007966355 0.000007648 -0.002803457 12 1 -0.000512690 -0.000007584 -0.000158886 13 1 -0.000631327 -0.000010403 -0.000226075 14 6 -0.007967592 -0.000080579 -0.002805797 15 1 -0.000631071 0.000004807 -0.000226225 16 1 -0.000513088 0.000002693 -0.000159340 ------------------------------------------------------------------- Cartesian Forces: Max 0.007967592 RMS 0.002279961 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 = 0.002498199 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 = 0.26138 NET REACTION COORDINATE UP TO THIS POINT = 3.65859 # 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 0.584637 1.496828 0.607364 2 1 0 0.547108 2.574314 0.548826 3 1 0 0.046999 1.096538 1.456755 4 6 0 1.250089 0.738859 -0.271079 5 1 0 1.809612 1.198655 -1.090289 6 6 0 1.256911 -0.727694 -0.271464 7 1 0 1.820784 -1.181831 -1.090849 8 6 0 0.598446 -1.492289 0.606499 9 1 0 0.057007 -1.097482 1.456039 10 1 0 0.570950 -2.570045 0.547383 11 6 0 -1.750265 -0.671998 -0.352086 12 1 0 -1.399882 -1.263910 -1.187218 13 1 0 -2.109684 -1.270770 0.473093 14 6 0 -1.756016 0.657112 -0.352623 15 1 0 -2.120658 1.253420 0.472054 16 1 0 -1.410746 1.251362 -1.188223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079727 0.000000 3 H 1.082013 1.805066 0.000000 4 C 1.337537 2.129629 2.135596 0.000000 5 H 2.114591 2.484562 3.099139 1.093427 0.000000 6 C 2.484510 3.475622 2.788987 1.466569 2.164896 7 H 3.403998 4.291784 3.850658 2.164895 2.380513 8 C 2.989149 4.067336 2.780118 2.484513 3.403996 9 H 2.780124 3.813833 2.194044 2.789002 3.850670 10 H 4.067339 5.144415 3.813832 3.475624 4.291778 11 C 3.328080 4.077758 3.103190 3.316505 4.088644 12 H 3.844544 4.640753 3.828286 3.445685 4.046539 13 H 3.864841 4.674286 3.350078 3.985032 4.889081 14 C 2.665586 3.129321 2.591873 3.008322 3.681185 15 H 2.719591 2.977856 2.385998 3.489836 4.229767 16 H 2.695540 2.932700 3.024053 2.860743 3.222277 6 7 8 9 10 6 C 0.000000 7 H 1.093428 0.000000 8 C 1.337535 2.114588 0.000000 9 H 2.135598 3.099139 1.082011 0.000000 10 H 2.129627 2.484557 1.079726 1.805058 0.000000 11 C 3.008772 3.682131 2.666122 2.591637 3.130442 12 H 2.860889 3.223153 2.694975 3.022752 2.932406 13 H 3.490453 4.231123 2.720448 2.385532 2.979838 14 C 3.316927 4.089032 3.329164 3.104338 4.079133 15 H 3.985675 4.889589 3.866591 3.352192 4.676464 16 H 3.445795 4.046319 3.845192 3.829293 4.641401 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081032 1.805685 0.000000 14 C 1.329123 2.124549 2.126880 0.000000 15 H 2.126884 3.099944 2.524214 1.081036 0.000000 16 H 2.124550 2.515296 3.099941 1.081929 1.805685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0508519 3.0757862 2.0728265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6031117864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000236 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) = 0.790287365494E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=1.67D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-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 0.005496804 0.001332623 0.002096086 2 1 0.000798136 0.000101096 0.000290189 3 1 0.000333725 0.000192980 0.000124715 4 6 0.001371453 0.000097202 0.000300835 5 1 0.000064709 -0.000048461 -0.000044986 6 6 0.001369489 -0.000084866 0.000298973 7 1 0.000063899 0.000049029 -0.000045182 8 6 0.005501970 -0.001282239 0.002091950 9 1 0.000335092 -0.000189839 0.000124400 10 1 0.000798163 -0.000093818 0.000289726 11 6 -0.007024305 -0.000003990 -0.002419426 12 1 -0.000461968 -0.000005508 -0.000140615 13 1 -0.000580274 -0.000007505 -0.000202161 14 6 -0.007024693 -0.000060189 -0.002421239 15 1 -0.000580008 0.000002375 -0.000202286 16 1 -0.000462193 0.000001110 -0.000140980 ------------------------------------------------------------------- Cartesian Forces: Max 0.007024693 RMS 0.001989892 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002522182 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 3.91996 # 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 0.599238 1.500145 0.612969 2 1 0 0.571751 2.578142 0.557742 3 1 0 0.057824 1.102266 1.460852 4 6 0 1.254041 0.739064 -0.270287 5 1 0 1.811815 1.197219 -1.091884 6 6 0 1.260857 -0.727863 -0.270676 7 1 0 1.822962 -1.180375 -1.092451 8 6 0 0.613060 -1.495472 0.612094 9 1 0 0.067873 -1.103108 1.460127 10 1 0 0.595600 -2.573647 0.556284 11 6 0 -1.769190 -0.671954 -0.358515 12 1 0 -1.414560 -1.264155 -1.191594 13 1 0 -2.128300 -1.270973 0.466554 14 6 0 -1.774941 0.656895 -0.359056 15 1 0 -2.139263 1.253459 0.465510 16 1 0 -1.425429 1.251466 -1.192609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079760 0.000000 3 H 1.081823 1.804976 0.000000 4 C 1.337218 2.129169 2.135343 0.000000 5 H 2.113914 2.483138 3.098703 1.093636 0.000000 6 C 2.486481 3.477184 2.791925 1.466942 2.164226 7 H 3.404577 4.291284 3.852988 2.164225 2.377620 8 C 2.995648 4.074185 2.788712 2.486483 3.404576 9 H 2.788718 3.823583 2.205397 2.791939 3.852998 10 H 4.074188 5.151844 3.823582 3.477185 4.291278 11 C 3.357267 4.108850 3.129845 3.337466 4.105512 12 H 3.866934 4.665710 3.847509 3.461664 4.059285 13 H 3.891015 4.702582 3.376393 4.002926 4.903591 14 C 2.700487 3.168386 2.620963 3.031396 3.700514 15 H 2.753541 3.018756 2.416766 3.510059 4.247312 16 H 2.724194 2.968590 3.043544 2.879722 3.239265 6 7 8 9 10 6 C 0.000000 7 H 1.093637 0.000000 8 C 1.337216 2.113911 0.000000 9 H 2.135345 3.098703 1.081822 0.000000 10 H 2.129167 2.483133 1.079760 1.804969 0.000000 11 C 3.031836 3.701447 2.700996 2.620716 3.169468 12 H 2.879853 3.240122 2.723608 3.042230 2.968264 13 H 3.510679 4.248667 2.754385 2.416307 3.020703 14 C 3.337879 4.105890 3.358327 3.130974 4.110196 15 H 4.003552 4.904082 3.892736 3.378479 4.704728 16 H 3.461768 4.059055 3.867565 3.848504 4.666335 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080982 1.805249 0.000000 14 C 1.328861 2.124482 2.126775 0.000000 15 H 2.126778 3.099930 2.524456 1.080985 0.000000 16 H 2.124483 2.515645 3.099928 1.081889 1.805249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0361862 3.0224346 2.0473401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2756334730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000178 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) = 0.779774566499E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.99D-09 Max=2.14D-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 0.004717019 0.000997747 0.001769330 2 1 0.000657312 0.000071068 0.000235496 3 1 0.000313986 0.000149283 0.000122517 4 6 0.001356592 0.000072614 0.000288902 5 1 0.000060591 -0.000037324 -0.000037909 6 6 0.001354818 -0.000060373 0.000287300 7 1 0.000059919 0.000037865 -0.000038093 8 6 0.004720412 -0.000954602 0.001766030 9 1 0.000315029 -0.000146345 0.000122270 10 1 0.000657186 -0.000065094 0.000235105 11 6 -0.006166486 -0.000011086 -0.002073177 12 1 -0.000412054 -0.000003917 -0.000122236 13 1 -0.000528073 -0.000005328 -0.000179157 14 6 -0.006166291 -0.000045175 -0.002074589 15 1 -0.000527811 0.000000670 -0.000179262 16 1 -0.000412150 -0.000000002 -0.000122526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166486 RMS 0.001728753 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 = 0.002509071 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 4.18133 # 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 0.613650 1.502961 0.618426 2 1 0 0.595016 2.581324 0.566079 3 1 0 0.069508 1.107279 1.465380 4 6 0 1.258532 0.739231 -0.269418 5 1 0 1.814221 1.195971 -1.093457 6 6 0 1.265342 -0.727989 -0.269812 7 1 0 1.825344 -1.179106 -1.094031 8 6 0 0.627481 -1.498156 0.617541 9 1 0 0.079592 -1.108012 1.464646 10 1 0 0.618867 -2.576617 0.564607 11 6 0 -1.788336 -0.671932 -0.364852 12 1 0 -1.429591 -1.264376 -1.195950 13 1 0 -2.147769 -1.271133 0.459893 14 6 0 -1.794085 0.656698 -0.365398 15 1 0 -2.158721 1.253447 0.458846 16 1 0 -1.440464 1.251544 -1.196976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079794 0.000000 3 H 1.081658 1.804913 0.000000 4 C 1.336946 2.128760 2.135125 0.000000 5 H 2.113329 2.481880 3.098312 1.093820 0.000000 6 C 2.488134 3.478449 2.794480 1.467236 2.163627 7 H 3.405025 4.290747 3.855009 2.163626 2.375103 8 C 3.001150 4.079935 2.796150 2.488136 3.405024 9 H 2.796156 3.832009 2.215314 2.794492 3.855019 10 H 4.079937 5.157997 3.832007 3.478451 4.290742 11 C 3.386227 4.138922 3.157044 3.359150 4.122905 12 H 3.889082 4.689691 3.867134 3.478348 4.072607 13 H 3.917419 4.730283 3.403552 4.021982 4.919031 14 C 2.735189 3.206187 2.650990 3.055240 3.720317 15 H 2.788147 3.059056 2.449384 3.531628 4.265819 16 H 2.752867 3.003307 3.064141 2.899552 3.256805 6 7 8 9 10 6 C 0.000000 7 H 1.093821 0.000000 8 C 1.336944 2.113326 0.000000 9 H 2.135127 3.098312 1.081657 0.000000 10 H 2.128758 2.481875 1.079794 1.804907 0.000000 11 C 3.055671 3.721238 2.735675 2.650733 3.207234 12 H 2.899673 3.257647 2.752263 3.062818 3.002952 13 H 3.532252 4.267175 2.788979 2.448933 3.060969 14 C 3.359552 4.123269 3.387263 3.158153 4.140239 15 H 4.022591 4.919503 3.919110 3.405608 4.732396 16 H 3.478443 4.072365 3.889694 3.868114 4.690292 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080944 1.804894 0.000000 14 C 1.328643 2.124430 2.126671 0.000000 15 H 2.126675 3.099905 2.524604 1.080946 0.000000 16 H 2.124430 2.515944 3.099903 1.081855 1.804894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0232896 2.9694182 2.0220964 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9518805021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000116 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) = 0.770669540765E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.91D-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 0.004019348 0.000716062 0.001482916 2 1 0.000533600 0.000047989 0.000189823 3 1 0.000290468 0.000109964 0.000116391 4 6 0.001329183 0.000054367 0.000270575 5 1 0.000057692 -0.000027535 -0.000031147 6 6 0.001327588 -0.000042342 0.000269206 7 1 0.000057144 0.000028056 -0.000031317 8 6 0.004021192 -0.000679357 0.001480292 9 1 0.000291211 -0.000107261 0.000116198 10 1 0.000533375 -0.000043151 0.000189498 11 6 -0.005390216 -0.000015076 -0.001763534 12 1 -0.000364195 -0.000002683 -0.000104411 13 1 -0.000476400 -0.000003715 -0.000157558 14 6 -0.005389644 -0.000034057 -0.001764643 15 1 -0.000476148 -0.000000479 -0.000157648 16 1 -0.000364198 -0.000000782 -0.000104640 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390216 RMS 0.001495571 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 = 0.002464117 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 4.44269 # 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 0.627839 1.505254 0.623721 2 1 0 0.616784 2.583871 0.573870 3 1 0 0.081943 1.111458 1.470247 4 6 0 1.263601 0.739369 -0.268484 5 1 0 1.816911 1.194936 -1.094975 6 6 0 1.270405 -0.728082 -0.268882 7 1 0 1.828012 -1.178047 -1.095557 8 6 0 0.641674 -1.500319 0.622827 9 1 0 0.092054 -1.112076 1.469506 10 1 0 0.640631 -2.578965 0.572384 11 6 0 -1.807704 -0.671929 -0.371080 12 1 0 -1.444909 -1.264579 -1.200234 13 1 0 -2.168052 -1.271258 0.453137 14 6 0 -1.813450 0.656519 -0.371629 15 1 0 -2.178990 1.253393 0.452085 16 1 0 -1.455782 1.251601 -1.201268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079825 0.000000 3 H 1.081519 1.804867 0.000000 4 C 1.336713 2.128408 2.134935 0.000000 5 H 2.112843 2.480825 3.097974 1.093975 0.000000 6 C 2.489462 3.479437 2.796590 1.467466 2.163122 7 H 3.405353 4.290231 3.856674 2.163121 2.373009 8 C 3.005605 4.084560 2.802285 2.489464 3.405353 9 H 2.802290 3.838948 2.223557 2.796600 3.856682 10 H 4.084562 5.162891 3.838947 3.479438 4.290227 11 C 3.414912 4.167889 3.184606 3.381597 4.140898 12 H 3.910892 4.712599 3.886940 3.495711 4.086535 13 H 3.943998 4.757300 3.431373 4.042226 4.935452 14 C 2.769651 3.242636 2.681789 3.079893 3.740674 15 H 2.823329 3.098605 2.483670 3.554557 4.285328 16 H 2.781439 3.036706 3.085649 2.920190 3.274908 6 7 8 9 10 6 C 0.000000 7 H 1.093976 0.000000 8 C 1.336712 2.112841 0.000000 9 H 2.134936 3.097974 1.081518 0.000000 10 H 2.128406 2.480821 1.079825 1.804863 0.000000 11 C 3.080317 3.741584 2.770115 2.681523 3.243648 12 H 2.920304 3.275738 2.780819 3.084319 3.036323 13 H 3.555184 4.286684 2.824150 2.483229 3.100486 14 C 3.381987 4.141249 3.415923 3.185694 4.169176 15 H 4.042816 4.935905 3.945660 3.433399 4.759380 16 H 3.495794 4.086277 3.911484 3.887904 4.713175 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080916 1.804609 0.000000 14 C 1.328460 2.124389 2.126571 0.000000 15 H 2.126574 3.099874 2.524674 1.080918 0.000000 16 H 2.124389 2.516204 3.099871 1.081827 1.804608 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0122061 2.9167992 1.9971157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6324324726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= 0.000052 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) = 0.762816498373E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.40D-07 Max=8.87D-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 0.003401887 0.000486708 0.001233773 2 1 0.000428128 0.000030707 0.000152592 3 1 0.000263949 0.000076281 0.000106980 4 6 0.001287897 0.000040684 0.000247944 5 1 0.000056137 -0.000019256 -0.000024509 6 6 0.001286477 -0.000029004 0.000246780 7 1 0.000055698 0.000019766 -0.000024659 8 6 0.003402451 -0.000455675 0.001231688 9 1 0.000264428 -0.000073833 0.000106832 10 1 0.000427845 -0.000026839 0.000152321 11 6 -0.004692231 -0.000017004 -0.001489017 12 1 -0.000319188 -0.000001701 -0.000087568 13 1 -0.000426573 -0.000002520 -0.000137717 14 6 -0.004691439 -0.000025747 -0.001489897 15 1 -0.000426340 -0.000001229 -0.000137795 16 1 -0.000319127 -0.000001337 -0.000087748 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692231 RMS 0.001289005 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 = 0.002400872 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 4.70405 # 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 0.641769 1.507017 0.628836 2 1 0 0.637016 2.585806 0.581166 3 1 0 0.094972 1.114728 1.475332 4 6 0 1.269275 0.739484 -0.267491 5 1 0 1.819988 1.194129 -1.096387 6 6 0 1.276073 -0.728146 -0.267895 7 1 0 1.831069 -1.177212 -1.096976 8 6 0 0.655604 -1.501955 0.627933 9 1 0 0.105103 -1.115225 1.474584 10 1 0 0.660854 -2.580716 0.579666 11 6 0 -1.827286 -0.671941 -0.377175 12 1 0 -1.460440 -1.264767 -1.204389 13 1 0 -2.189114 -1.271355 0.446306 14 6 0 -1.833027 0.656353 -0.377728 15 1 0 -2.200039 1.253305 0.445250 16 1 0 -1.471309 1.251640 -1.205431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079853 0.000000 3 H 1.081403 1.804831 0.000000 4 C 1.336515 2.128116 2.134767 0.000000 5 H 2.112462 2.479995 3.097697 1.094100 0.000000 6 C 2.490465 3.480169 2.798218 1.467646 2.162726 7 H 3.405576 4.289782 3.857952 2.162725 2.371367 8 C 3.009004 4.088071 2.807032 2.490467 3.405575 9 H 2.807036 3.844316 2.229977 2.798227 3.857959 10 H 4.088073 5.166578 3.844314 3.480170 4.289779 11 C 3.443275 4.195726 3.212327 3.404826 4.159579 12 H 3.932274 4.734389 3.906688 3.513708 4.101103 13 H 3.970713 4.783607 3.459673 4.063673 4.952920 14 C 2.803822 3.277710 2.713139 3.105373 3.761675 15 H 2.859012 3.137342 2.519394 3.578848 4.305899 16 H 2.809778 3.068708 3.107808 2.941570 3.293605 6 7 8 9 10 6 C 0.000000 7 H 1.094101 0.000000 8 C 1.336514 2.112460 0.000000 9 H 2.134768 3.097697 1.081402 0.000000 10 H 2.128115 2.479991 1.079853 1.804827 0.000000 11 C 3.105791 3.762575 2.804266 2.712866 3.278690 12 H 2.941680 3.294425 2.809146 3.106475 3.068300 13 H 3.579480 4.307256 2.859823 2.518961 3.139192 14 C 3.405202 4.159914 3.444261 3.213394 4.196983 15 H 4.064244 4.953353 3.972346 3.461668 4.785655 16 H 3.513777 4.100827 3.932845 3.907635 4.734939 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080897 1.804385 0.000000 14 C 1.328307 2.124357 2.126473 0.000000 15 H 2.126476 3.099839 2.524684 1.080899 0.000000 16 H 2.124357 2.516430 3.099836 1.081804 1.804384 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0029417 2.8646631 1.9724143 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3178120605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000011 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) = 0.756066943889E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.21D-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 0.002861560 0.000307756 0.001018360 2 1 0.000340647 0.000018135 0.000122675 3 1 0.000235431 0.000048995 0.000095147 4 6 0.001232854 0.000030317 0.000223493 5 1 0.000055771 -0.000012577 -0.000018028 6 6 0.001231596 -0.000019114 0.000222515 7 1 0.000055425 0.000013086 -0.000018158 8 6 0.002861143 -0.000281670 0.001016704 9 1 0.000235696 -0.000046817 0.000095034 10 1 0.000340335 -0.000015064 0.000122452 11 6 -0.004068761 -0.000017628 -0.001247828 12 1 -0.000277465 -0.000000889 -0.000071939 13 1 -0.000379606 -0.000001619 -0.000119873 14 6 -0.004067871 -0.000019441 -0.001248536 15 1 -0.000379393 -0.000001713 -0.000119940 16 1 -0.000277362 -0.000001756 -0.000072079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004068761 RMS 0.001107365 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 = 0.002335094 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 4.96542 # 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 0.655407 1.508269 0.633746 2 1 0 0.655755 2.587176 0.588021 3 1 0 0.108396 1.117079 1.480493 4 6 0 1.275566 0.739582 -0.266447 5 1 0 1.823577 1.193552 -1.097625 6 6 0 1.282357 -0.728186 -0.266855 7 1 0 1.834640 -1.176602 -1.098222 8 6 0 0.669238 -1.503083 0.632835 9 1 0 0.118538 -1.117452 1.479740 10 1 0 0.679578 -2.581915 0.586508 11 6 0 -1.847068 -0.671966 -0.383114 12 1 0 -1.476094 -1.264941 -1.208354 13 1 0 -2.210937 -1.271433 0.439415 14 6 0 -1.852804 0.656198 -0.383670 15 1 0 -2.221848 1.253190 0.438355 16 1 0 -1.486958 1.251664 -1.209404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079876 0.000000 3 H 1.081310 1.804797 0.000000 4 C 1.336347 2.127883 2.134617 0.000000 5 H 2.112182 2.479395 3.097481 1.094194 0.000000 6 C 2.491160 3.480671 2.799360 1.467784 2.162447 7 H 3.405706 4.289430 3.858842 2.162446 2.370180 8 C 3.011384 4.090527 2.810395 2.491162 3.405705 9 H 2.810399 3.848120 2.234554 2.799367 3.858848 10 H 4.090528 5.169146 3.848119 3.480672 4.289428 11 C 3.471283 4.222468 3.239993 3.428837 4.179033 12 H 3.953140 4.755055 3.926134 3.532270 4.116342 13 H 3.997553 4.809248 3.488286 4.086334 4.971513 14 C 2.837654 3.311454 2.744781 3.131676 3.783419 15 H 2.895141 3.175298 2.556289 3.604503 4.327615 16 H 2.837741 3.099282 3.130306 2.963602 3.312931 6 7 8 9 10 6 C 0.000000 7 H 1.094195 0.000000 8 C 1.336346 2.112180 0.000000 9 H 2.134618 3.097481 1.081310 0.000000 10 H 2.127882 2.479392 1.079876 1.804794 0.000000 11 C 3.132088 3.784310 2.838081 2.744501 3.312403 12 H 2.963710 3.313742 2.837100 3.128970 3.098851 13 H 3.605141 4.328973 2.895943 2.555864 3.177118 14 C 3.429199 4.179352 3.472244 3.241037 4.223693 15 H 4.086885 4.971926 3.999156 3.490248 4.811264 16 H 3.532324 4.116047 3.953689 3.927063 4.755576 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080886 1.804211 0.000000 14 C 1.328177 2.124333 2.126379 0.000000 15 H 2.126382 3.099804 2.524647 1.080887 0.000000 16 H 2.124332 2.516628 3.099801 1.081785 1.804210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9954498 2.8131117 1.9479989 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0084005439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750282652713E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.78D-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=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002393910 0.000175705 0.000832881 2 1 0.000269802 0.000009336 0.000098668 3 1 0.000206070 0.000028301 0.000081903 4 6 0.001165644 0.000022408 0.000199660 5 1 0.000056224 -0.000007488 -0.000011893 6 6 0.001164538 -0.000011798 0.000198848 7 1 0.000055958 0.000008001 -0.000012002 8 6 0.002392807 -0.000153885 0.000831559 9 1 0.000206171 -0.000026399 0.000081815 10 1 0.000269485 -0.000006910 0.000098485 11 6 -0.003515513 -0.000017507 -0.001037825 12 1 -0.000239195 -0.000000174 -0.000057589 13 1 -0.000336210 -0.000000901 -0.000104175 14 6 -0.003514602 -0.000014532 -0.001038403 15 1 -0.000336018 -0.000002048 -0.000104233 16 1 -0.000239070 -0.000002111 -0.000057698 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515513 RMS 0.000948665 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 = 0.002280206 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.22678 # 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 0.668727 1.509058 0.638420 2 1 0 0.673106 2.588049 0.594469 3 1 0 0.121992 1.118570 1.485577 4 6 0 1.282473 0.739667 -0.265347 5 1 0 1.827808 1.193188 -1.098614 6 6 0 1.289258 -0.728209 -0.265759 7 1 0 1.838854 -1.176200 -1.099218 8 6 0 0.682551 -1.503751 0.637502 9 1 0 0.132137 -1.118817 1.484818 10 1 0 0.696911 -2.582630 0.592944 11 6 0 -1.867031 -0.672002 -0.388870 12 1 0 -1.491765 -1.265102 -1.212058 13 1 0 -2.233523 -1.271497 0.432467 14 6 0 -1.872762 0.656052 -0.389429 15 1 0 -2.244419 1.253056 0.431404 16 1 0 -1.502621 1.251675 -1.213115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079894 0.000000 3 H 1.081238 1.804763 0.000000 4 C 1.336205 2.127705 2.134484 0.000000 5 H 2.111996 2.479012 3.097324 1.094260 0.000000 6 C 2.491578 3.480976 2.800050 1.467891 2.162279 7 H 3.405759 4.289185 3.859372 2.162278 2.369414 8 C 3.012842 4.092037 2.812477 2.491580 3.405759 9 H 2.812480 3.850483 2.237410 2.800056 3.859376 10 H 4.092038 5.170734 3.850482 3.480977 4.289184 11 C 3.498917 4.248198 3.267401 3.453614 4.199346 12 H 3.973407 4.774618 3.945040 3.551304 4.132267 13 H 4.024545 4.834339 3.517088 4.110226 4.991322 14 C 2.871108 3.343966 2.776439 3.158781 3.806005 15 H 2.931692 3.212592 2.594083 3.631529 4.350583 16 H 2.865167 3.128425 3.152780 2.986163 3.332910 6 7 8 9 10 6 C 0.000000 7 H 1.094260 0.000000 8 C 1.336204 2.111995 0.000000 9 H 2.134484 3.097324 1.081238 0.000000 10 H 2.127704 2.479010 1.079894 1.804760 0.000000 11 C 3.159189 3.806888 2.871518 2.776153 3.344885 12 H 2.986273 3.333716 2.864520 3.151444 3.127973 13 H 3.632171 4.351942 2.932485 2.593666 3.214385 14 C 3.453960 4.199648 3.499852 3.268422 4.249393 15 H 4.110756 4.991714 4.026117 3.519017 4.836322 16 H 3.551339 4.131950 3.973932 3.945949 4.775111 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804081 0.000000 14 C 1.328067 2.124314 2.126290 0.000000 15 H 2.126292 3.099770 2.524577 1.080883 0.000000 16 H 2.124314 2.516801 3.099767 1.081771 1.804081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896237 2.7622529 1.9238614 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7043693458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000127 -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) = 0.745337634021E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.61D-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 0.001993156 0.000085219 0.000673622 2 1 0.000213490 0.000003545 0.000079157 3 1 0.000177023 0.000013832 0.000068264 4 6 0.001089029 0.000016351 0.000178312 5 1 0.000057047 -0.000003873 -0.000006335 6 6 0.001088068 -0.000006426 0.000177649 7 1 0.000056845 0.000004393 -0.000006424 8 6 0.001991644 -0.000067047 0.000672557 9 1 0.000177013 -0.000012200 0.000068193 10 1 0.000213183 -0.000001627 0.000079006 11 6 -0.003027646 -0.000017040 -0.000856539 12 1 -0.000204378 0.000000508 -0.000044453 13 1 -0.000296817 -0.000000265 -0.000090702 14 6 -0.003026770 -0.000010567 -0.000857018 15 1 -0.000296646 -0.000002336 -0.000090752 16 1 -0.000204242 -0.000002466 -0.000044537 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027646 RMS 0.000810732 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 = 0.000000228 at pt 45 Maximum DWI gradient std dev = 0.002248822 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.48814 # 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 0.681709 1.509462 0.642821 2 1 0 0.689218 2.588514 0.600512 3 1 0 0.135529 1.119328 1.490429 4 6 0 1.289985 0.739742 -0.264181 5 1 0 1.832811 1.193008 -1.099276 6 6 0 1.296763 -0.728215 -0.264597 7 1 0 1.843843 -1.175975 -1.099887 8 6 0 0.695521 -1.504036 0.641896 9 1 0 0.145671 -1.119449 1.489665 10 1 0 0.713002 -2.582949 0.598975 11 6 0 -1.887159 -0.672047 -0.394417 12 1 0 -1.507321 -1.265252 -1.215417 13 1 0 -2.256908 -1.271554 0.425453 14 6 0 -1.892883 0.655914 -0.394979 15 1 0 -2.267789 1.252907 0.424384 16 1 0 -1.518168 1.251675 -1.216481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079907 0.000000 3 H 1.081183 1.804725 0.000000 4 C 1.336084 2.127574 2.134365 0.000000 5 H 2.111890 2.478814 3.097220 1.094301 0.000000 6 C 2.491766 3.481123 2.800357 1.467973 2.162206 7 H 3.405754 4.289043 3.859597 2.162206 2.369009 8 C 3.013530 4.092764 2.813475 2.491767 3.405753 9 H 2.813477 3.851627 2.238800 2.800362 3.859601 10 H 4.092765 5.171518 3.851626 3.481124 4.289042 11 C 3.526177 4.273038 3.294379 3.479131 4.220596 12 H 3.992987 4.793109 3.963179 3.570683 4.148857 13 H 4.051761 4.859056 3.546018 4.135378 5.012451 14 C 2.904152 3.375380 2.807841 3.186657 3.829530 15 H 2.968682 3.249424 2.632533 3.659947 4.374934 16 H 2.891872 3.156130 3.174838 3.009099 3.353542 6 7 8 9 10 6 C 0.000000 7 H 1.094301 0.000000 8 C 1.336083 2.111889 0.000000 9 H 2.134365 3.097220 1.081183 0.000000 10 H 2.127574 2.478812 1.079907 1.804723 0.000000 11 C 3.187062 3.830406 2.904546 2.807548 3.376271 12 H 3.009212 3.354344 2.891219 3.173502 3.155658 13 H 3.660595 4.376295 2.969467 2.632122 3.251188 14 C 3.479461 4.220880 3.527085 3.295375 4.274202 15 H 4.135888 5.012822 4.053301 3.547912 4.861006 16 H 3.570699 4.148518 3.993487 3.964066 4.793573 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080883 1.803988 0.000000 14 C 1.327973 2.124301 2.126206 0.000000 15 H 2.126208 3.099739 2.524484 1.080885 0.000000 16 H 2.124301 2.516951 3.099737 1.081762 1.803988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853014 2.7121923 1.8999783 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4056624281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000176 -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) = 0.741118949862E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=9.70D-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 0.001652524 0.000029261 0.000537270 2 1 0.000169266 0.000000113 0.000062969 3 1 0.000149289 0.000004739 0.000055085 4 6 0.001006447 0.000011663 0.000160380 5 1 0.000057824 -0.000001522 -0.000001527 6 6 0.001005619 -0.000002483 0.000159847 7 1 0.000057674 0.000002048 -0.000001597 8 6 0.001650840 -0.000014183 0.000536403 9 1 0.000149211 -0.000003362 0.000055025 10 1 0.000168980 0.000001406 0.000062845 11 6 -0.002599917 -0.000016536 -0.000701249 12 1 -0.000172895 0.000001235 -0.000032354 13 1 -0.000261573 0.000000385 -0.000079490 14 6 -0.002599111 -0.000007189 -0.000701655 15 1 -0.000261421 -0.000002676 -0.000079533 16 1 -0.000172757 -0.000002897 -0.000032420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599917 RMS 0.000691349 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 = 0.002263419 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.74950 # 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 0.694337 1.509575 0.646905 2 1 0 0.704254 2.588676 0.606116 3 1 0 0.148782 1.119530 1.494905 4 6 0 1.298087 0.739811 -0.262928 5 1 0 1.838712 1.192969 -1.099537 6 6 0 1.304858 -0.728210 -0.263348 7 1 0 1.849732 -1.175882 -1.100155 8 6 0 0.708135 -1.504034 0.645972 9 1 0 0.158914 -1.119528 1.494136 10 1 0 0.728014 -2.582974 0.604567 11 6 0 -1.907431 -0.672099 -0.399727 12 1 0 -1.522597 -1.265390 -1.218329 13 1 0 -2.281167 -1.271608 0.418340 14 6 0 -1.913148 0.655781 -0.400292 15 1 0 -2.292032 1.252747 0.417267 16 1 0 -1.533433 1.251666 -1.219400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079917 0.000000 3 H 1.081142 1.804684 0.000000 4 C 1.335982 2.127482 2.134260 0.000000 5 H 2.111846 2.478758 3.097157 1.094322 0.000000 6 C 2.491782 3.481153 2.800377 1.468036 2.162207 7 H 3.405706 4.288983 3.859596 2.162207 2.368877 8 C 3.013641 4.092906 2.813654 2.491783 3.405706 9 H 2.813656 3.851851 2.239081 2.800380 3.859599 10 H 4.092907 5.171705 3.851850 3.481154 4.288982 11 C 3.553074 4.297124 3.320780 3.505360 4.242853 12 H 4.011773 4.810540 3.980325 3.590247 4.166058 13 H 4.079318 4.883625 3.575078 4.161849 5.035026 14 C 2.936761 3.405839 2.838731 3.215270 3.854085 15 H 3.006176 3.286047 2.671446 3.689814 4.400831 16 H 2.917630 3.182349 3.196053 3.032216 3.374785 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 C 1.335981 2.111845 0.000000 9 H 2.134260 3.097157 1.081142 0.000000 10 H 2.127481 2.478757 1.079917 1.804683 0.000000 11 C 3.215673 3.854954 2.937139 2.838431 3.406702 12 H 3.032334 3.375585 2.916973 3.194718 3.181859 13 H 3.690468 4.402194 3.006952 2.671041 3.287785 14 C 3.505674 4.243119 3.553955 3.321750 4.298257 15 H 4.162337 5.035377 4.080827 3.576937 4.885542 16 H 3.590242 4.165695 4.012246 3.981190 4.810973 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080890 1.803927 0.000000 14 C 1.327892 2.124291 2.126129 0.000000 15 H 2.126131 3.099713 2.524379 1.080891 0.000000 16 H 2.124291 2.517080 3.099711 1.081758 1.803927 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9822857 2.6630275 1.8763157 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1120577773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000219 -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) = 0.737526481075E-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=1.54D-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=9.74D-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 0.001364728 -0.000000344 0.000421056 2 1 0.000134706 -0.000001555 0.000049308 3 1 0.000123616 -0.000000157 0.000042958 4 6 0.000921465 0.000008009 0.000145833 5 1 0.000058256 -0.000000164 0.000002446 6 6 0.000920760 0.000000398 0.000145411 7 1 0.000058147 0.000000692 0.000002393 8 6 0.001363051 0.000012812 0.000420337 9 1 0.000123502 0.000001298 0.000042905 10 1 0.000134451 0.000002765 0.000049206 11 6 -0.002226809 -0.000016247 -0.000569104 12 1 -0.000144613 0.000002098 -0.000021023 13 1 -0.000230412 0.000001162 -0.000070582 14 6 -0.002226095 -0.000004094 -0.000569453 15 1 -0.000230276 -0.000003179 -0.000070616 16 1 -0.000144476 -0.000003494 -0.000021075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226809 RMS 0.000588384 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 = 0.002398676 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 6.01087 # 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 0.706592 1.509500 0.650621 2 1 0 0.718369 2.588642 0.611220 3 1 0 0.161538 1.119372 1.498868 4 6 0 1.306764 0.739874 -0.261565 5 1 0 1.845628 1.193025 -1.099326 6 6 0 1.313529 -0.728195 -0.261989 7 1 0 1.856637 -1.175876 -1.099949 8 6 0 0.720374 -1.503848 0.649682 9 1 0 0.171656 -1.119252 1.498093 10 1 0 0.742103 -2.582812 0.609660 11 6 0 -1.927830 -0.672158 -0.404771 12 1 0 -1.537381 -1.265516 -1.220663 13 1 0 -2.306425 -1.271663 0.411075 14 6 0 -1.933540 0.655653 -0.405340 15 1 0 -2.317275 1.252580 0.409997 16 1 0 -1.548205 1.251648 -1.221740 --------------------------------------------------------------------- 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 1.335895 2.127417 2.134171 0.000000 5 H 2.111841 2.478795 3.097126 1.094332 0.000000 6 C 2.491688 3.481108 2.800215 1.468085 2.162255 7 H 3.405634 4.288980 3.859453 2.162255 2.368926 8 C 3.013380 4.092671 2.813307 2.491689 3.405634 9 H 2.813309 3.851483 2.238648 2.800218 3.859455 10 H 4.092671 5.171508 3.851482 3.481109 4.288979 11 C 3.579618 4.320581 3.346473 3.532272 4.266181 12 H 4.029620 4.826877 3.996232 3.609795 4.183766 13 H 4.107374 4.908298 3.604329 4.189733 5.059203 14 C 2.968906 3.435471 2.868866 3.244586 3.879754 15 H 3.044286 3.322753 2.710701 3.721226 4.428472 16 H 2.942165 3.206970 3.215964 3.055274 3.396546 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335894 2.111840 0.000000 9 H 2.134171 3.097126 1.081113 0.000000 10 H 2.127417 2.478794 1.079925 1.804641 0.000000 11 C 3.244987 3.880618 2.969270 2.868559 3.436308 12 H 3.055398 3.397347 2.941505 3.214628 3.206462 13 H 3.721887 4.429837 3.045054 2.710299 3.324465 14 C 3.532569 4.266430 3.580471 3.347416 4.321683 15 H 4.190200 5.059534 4.108851 3.606151 4.910182 16 H 3.609768 4.183379 4.030066 3.997072 4.827279 11 12 13 14 15 11 C 0.000000 12 H 1.081760 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327823 2.124284 2.126059 0.000000 15 H 2.126060 3.099693 2.524267 1.080902 0.000000 16 H 2.124284 2.517188 3.099691 1.081759 1.803894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803769 2.6148472 1.8528395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8233040286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000256 -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) = 0.734471942353E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-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=9.75D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.40D-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 0.001122545 -0.000011990 0.000322713 2 1 0.000107643 -0.000002029 0.000037732 3 1 0.000100460 -0.000002149 0.000032181 4 6 0.000837321 0.000005162 0.000133924 5 1 0.000058180 0.000000492 0.000005607 6 6 0.000836730 0.000002475 0.000133601 7 1 0.000058104 0.000000033 0.000005570 8 6 0.001120990 0.000022266 0.000322105 9 1 0.000100335 0.000003078 0.000032131 10 1 0.000107421 0.000002998 0.000037649 11 6 -0.001902821 -0.000016426 -0.000457261 12 1 -0.000119411 0.000003227 -0.000010083 13 1 -0.000203069 0.000002212 -0.000064076 14 6 -0.001902206 -0.000000973 -0.000457566 15 1 -0.000202943 -0.000003990 -0.000064105 16 1 -0.000119277 -0.000004386 -0.000010122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902821 RMS 0.000499887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002840454 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 6.27223 # 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 0.718452 1.509332 0.653918 2 1 0 0.731687 2.588507 0.615751 3 1 0 0.173593 1.119038 1.502187 4 6 0 1.316007 0.739935 -0.260069 5 1 0 1.853671 1.193132 -1.098578 6 6 0 1.322766 -0.728171 -0.260496 7 1 0 1.864672 -1.175910 -1.099206 8 6 0 0.732217 -1.503571 0.652972 9 1 0 0.183694 -1.118805 1.501406 10 1 0 0.755394 -2.582556 0.614180 11 6 0 -1.948332 -0.672221 -0.409515 12 1 0 -1.551408 -1.265628 -1.222251 13 1 0 -2.332860 -1.271724 0.403574 14 6 0 -1.954034 0.655529 -0.410087 15 1 0 -2.343695 1.252408 0.402491 16 1 0 -1.562219 1.251623 -1.223335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079931 0.000000 3 H 1.081093 1.804599 0.000000 4 C 1.335821 2.127371 2.134098 0.000000 5 H 2.111859 2.478879 3.097116 1.094334 0.000000 6 C 2.491539 3.481025 2.799969 1.468122 2.162325 7 H 3.405553 4.289006 3.859246 2.162324 2.369068 8 C 3.012934 4.092247 2.812703 2.491540 3.405553 9 H 2.812704 3.850824 2.237866 2.799972 3.859247 10 H 4.092247 5.171117 3.850823 3.481026 4.289005 11 C 3.605801 4.343504 3.371318 3.559836 4.290638 12 H 4.046316 4.842017 4.010589 3.629069 4.201828 13 H 4.136116 4.933341 3.633869 4.219174 5.085177 14 C 3.000545 3.464368 2.898005 3.274569 3.906617 15 H 3.083175 3.359854 2.750247 3.754336 4.458094 16 H 2.965123 3.229784 3.234052 3.077969 3.418668 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335820 2.111858 0.000000 9 H 2.134098 3.097116 1.081092 0.000000 10 H 2.127371 2.478879 1.079931 1.804599 0.000000 11 C 3.274968 3.907477 3.000894 2.897687 3.465179 12 H 3.078101 3.419473 2.964460 3.232715 3.229259 13 H 3.755002 4.459463 3.083934 2.749848 3.361540 14 C 3.560115 4.290871 3.606626 3.372232 4.344573 15 H 4.219619 5.085487 4.137559 3.635652 4.935191 16 H 3.629020 4.201418 4.046734 4.011403 4.842387 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803889 0.000000 14 C 1.327763 2.124280 2.125996 0.000000 15 H 2.125998 3.099679 2.524156 1.080917 0.000000 16 H 2.124279 2.517274 3.099678 1.081766 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): 3.9794112 2.5677363 1.8295288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5393046583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000288 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731877547108E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=9.74D-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 0.000919265 -0.000013255 0.000240264 2 1 0.000086290 -0.000001823 0.000028031 3 1 0.000080036 -0.000002431 0.000022801 4 6 0.000756616 0.000002996 0.000123666 5 1 0.000057545 0.000000710 0.000008071 6 6 0.000756130 0.000003901 0.000123428 7 1 0.000057495 -0.000000193 0.000008048 8 6 0.000917886 0.000021691 0.000239740 9 1 0.000079914 0.000003175 0.000022753 10 1 0.000086103 0.000002602 0.000027963 11 6 -0.001622673 -0.000017401 -0.000363005 12 1 -0.000097240 0.000004823 0.000000995 13 1 -0.000179110 0.000003751 -0.000060213 14 6 -0.001622160 0.000002546 -0.000363274 15 1 -0.000178990 -0.000005320 -0.000060234 16 1 -0.000097106 -0.000005771 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622673 RMS 0.000424119 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 = 0.004007875 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 6.53358 # 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 0.729880 1.509140 0.656742 2 1 0 0.744290 2.588344 0.619642 3 1 0 0.184746 1.118664 1.504733 4 6 0 1.325810 0.739994 -0.258424 5 1 0 1.862952 1.193257 -1.097231 6 6 0 1.332562 -0.728141 -0.258853 7 1 0 1.873947 -1.175953 -1.097862 8 6 0 0.743627 -1.503274 0.655789 9 1 0 0.194828 -1.118327 1.503944 10 1 0 0.767970 -2.582277 0.618061 11 6 0 -1.968904 -0.672290 -0.413918 12 1 0 -1.564335 -1.265724 -1.222876 13 1 0 -2.360711 -1.271794 0.395716 14 6 0 -1.974598 0.655409 -0.414492 15 1 0 -2.371531 1.252232 0.394626 16 1 0 -1.575133 1.251591 -1.223966 --------------------------------------------------------------------- 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 2.127337 2.134042 0.000000 5 H 2.111884 2.478977 3.097120 1.094334 0.000000 6 C 2.491379 3.480933 2.799715 1.468151 2.162397 7 H 3.405473 4.289041 3.859036 2.162397 2.369235 8 C 3.012446 4.091778 2.812048 2.491379 3.405473 9 H 2.812049 3.850105 2.237014 2.799717 3.859037 10 H 4.091778 5.170676 3.850104 3.480933 4.289041 11 C 3.631581 4.365936 3.395135 3.588016 4.316283 12 H 4.061558 4.855766 4.022989 3.647740 4.220032 13 H 4.165752 4.959016 3.663818 4.250368 5.113189 14 C 3.031601 3.492567 2.925884 3.305178 3.934743 15 H 3.123052 3.397671 2.790113 3.789352 4.489985 16 H 2.986047 3.250465 3.249714 3.099915 3.440915 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335756 2.111883 0.000000 9 H 2.134042 3.097120 1.081079 0.000000 10 H 2.127337 2.478976 1.079937 1.804558 0.000000 11 C 3.305577 3.935601 3.031935 2.925555 3.493353 12 H 3.100056 3.441725 2.985381 3.248373 3.249925 13 H 3.790025 4.491357 3.123802 2.789714 3.399331 14 C 3.588279 4.316501 3.632377 3.396019 4.366974 15 H 4.250791 5.113481 4.167161 3.665561 4.960832 16 H 3.647667 4.219600 4.061946 4.023775 4.856104 11 12 13 14 15 11 C 0.000000 12 H 1.081783 0.000000 13 H 1.080937 1.803910 0.000000 14 C 1.327711 2.124277 2.125943 0.000000 15 H 2.125944 3.099675 2.524050 1.080938 0.000000 16 H 2.124276 2.517338 3.099673 1.081782 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792925 2.5217841 1.8063870 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2603010201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000316 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729674640297E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.58D-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 0.000748995 -0.000010020 0.000171782 2 1 0.000069264 -0.000001352 0.000020074 3 1 0.000062387 -0.000001923 0.000014681 4 6 0.000681179 0.000001494 0.000114268 5 1 0.000056369 0.000000686 0.000010023 6 6 0.000680791 0.000004707 0.000114107 7 1 0.000056341 -0.000000182 0.000010013 8 6 0.000747801 0.000016919 0.000171319 9 1 0.000062271 0.000002507 0.000014632 10 1 0.000069109 0.000001979 0.000020018 11 6 -0.001381464 -0.000019651 -0.000283826 12 1 -0.000078196 0.000007196 0.000012971 13 1 -0.000157928 0.000006108 -0.000059467 14 6 -0.001381063 0.000006988 -0.000284069 15 1 -0.000157802 -0.000007494 -0.000059480 16 1 -0.000078055 -0.000007963 0.000012953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381464 RMS 0.000359551 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 = 0.006620077 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 6.79492 # 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 0.740823 1.508969 0.659036 2 1 0 0.756211 2.588196 0.622844 3 1 0 0.194793 1.118334 1.506367 4 6 0 1.336169 0.740052 -0.256622 5 1 0 1.873577 1.193380 -1.095225 6 6 0 1.342917 -0.728105 -0.257053 7 1 0 1.884568 -1.175981 -1.095856 8 6 0 0.754552 -1.503001 0.658076 9 1 0 0.204853 -1.117902 1.505569 10 1 0 0.779866 -2.582020 0.621252 11 6 0 -1.989495 -0.672362 -0.417929 12 1 0 -1.575729 -1.265801 -1.222254 13 1 0 -2.390278 -1.271876 0.387328 14 6 0 -1.995182 0.655292 -0.418507 15 1 0 -2.401083 1.252054 0.386233 16 1 0 -1.586513 1.251553 -1.223350 --------------------------------------------------------------------- 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 2.111909 2.479068 3.097133 1.094335 0.000000 6 C 2.491231 3.480847 2.799496 1.468173 2.162461 7 H 3.405401 4.289073 3.858859 2.162461 2.369387 8 C 3.012001 4.091349 2.811464 2.491232 3.405401 9 H 2.811464 3.849463 2.236259 2.799497 3.858859 10 H 4.091349 5.170271 3.849463 3.480847 4.289073 11 C 3.656869 4.387863 3.417692 3.616763 4.343161 12 H 4.074924 4.867815 4.032892 3.665384 4.238091 13 H 4.196513 4.985582 3.694313 4.283566 5.143531 14 C 3.061957 3.520041 2.952209 3.336359 3.964187 15 H 3.164174 3.436534 2.830398 3.826547 4.524475 16 H 3.004352 3.268548 3.262232 3.120620 3.462950 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335701 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479067 1.079944 1.804521 0.000000 11 C 3.336758 3.965045 3.062277 2.951865 3.520802 12 H 3.120772 3.463770 3.003683 3.260883 3.267992 13 H 3.827226 4.525853 3.164914 2.829996 3.438170 14 C 3.617009 4.343366 3.657635 3.418543 4.388870 15 H 4.283968 5.143807 4.197887 3.696012 4.987363 16 H 3.665288 4.237639 4.075281 4.033647 4.868120 11 12 13 14 15 11 C 0.000000 12 H 1.081809 0.000000 13 H 1.080964 1.803963 0.000000 14 C 1.327667 2.124276 2.125900 0.000000 15 H 2.125901 3.099682 2.523953 1.080965 0.000000 16 H 2.124276 2.517377 3.099680 1.081808 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800095 2.4770980 1.7834502 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9870162352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000341 -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) = 0.727802426294E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.57D-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=9.67D-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 0.000606770 -0.000006106 0.000115241 2 1 0.000055550 -0.000000888 0.000013699 3 1 0.000047447 -0.000001198 0.000007571 4 6 0.000612090 0.000000711 0.000105392 5 1 0.000054693 0.000000533 0.000011702 6 6 0.000611791 0.000004850 0.000105298 7 1 0.000054684 -0.000000046 0.000011706 8 6 0.000605743 0.000011722 0.000114825 9 1 0.000047339 0.000001646 0.000007516 10 1 0.000055425 0.000001395 0.000013655 11 6 -0.001174776 -0.000023926 -0.000217461 12 1 -0.000062608 0.000010847 0.000026962 13 1 -0.000138673 0.000009797 -0.000062685 14 6 -0.001174495 0.000013145 -0.000217686 15 1 -0.000138530 -0.000011019 -0.000062689 16 1 -0.000062450 -0.000011461 0.000026955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174776 RMS 0.000304866 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 = 0.011562761 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 7.05625 # 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 0.751206 1.508833 0.660741 2 1 0 0.767438 2.588082 0.625317 3 1 0 0.203520 1.118079 1.506946 4 6 0 1.347080 0.740110 -0.254667 5 1 0 1.885644 1.193494 -1.092501 6 6 0 1.353823 -0.728064 -0.255099 7 1 0 1.896636 -1.175988 -1.093130 8 6 0 0.764917 -1.502770 0.659774 9 1 0 0.213555 -1.117563 1.506135 10 1 0 0.791067 -2.581802 0.623717 11 6 0 -2.010029 -0.672437 -0.421486 12 1 0 -1.585050 -1.265854 -1.220016 13 1 0 -2.421918 -1.271974 0.378179 14 6 0 -2.015709 0.655179 -0.422068 15 1 0 -2.432708 1.251872 0.377077 16 1 0 -1.595821 1.251511 -1.221119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079952 0.000000 3 H 1.081069 1.804489 0.000000 4 C 1.335655 2.127289 2.133980 0.000000 5 H 2.111930 2.479145 3.097153 1.094338 0.000000 6 C 2.491108 3.480776 2.799329 1.468189 2.162513 7 H 3.405340 4.289098 3.858727 2.162513 2.369507 8 C 3.011634 4.090997 2.810999 2.491109 3.405340 9 H 2.810999 3.848951 2.235664 2.799330 3.858728 10 H 4.090997 5.169938 3.848951 3.480777 4.289098 11 C 3.681518 4.409206 3.438692 3.645997 4.371297 12 H 4.085858 4.877732 4.039609 3.681464 4.255629 13 H 4.228647 5.013292 3.725506 4.319065 5.176537 14 C 3.091443 3.546693 2.976634 3.368023 3.994974 15 H 3.206837 3.476782 2.871272 3.866238 4.561934 16 H 3.019296 3.283404 3.270745 3.139463 3.484324 6 7 8 9 10 6 C 0.000000 7 H 1.094339 0.000000 8 C 1.335654 2.111930 0.000000 9 H 2.133979 3.097153 1.081070 0.000000 10 H 2.127289 2.479145 1.079951 1.804489 0.000000 11 C 3.368424 3.995836 3.091747 2.976271 3.547431 12 H 3.139627 3.485156 3.018623 3.269384 3.282835 13 H 3.866924 4.563318 3.207566 2.870862 3.478392 14 C 3.646229 4.371491 3.682255 3.439506 4.410182 15 H 4.319446 5.176797 4.229985 3.727157 5.015039 16 H 3.681346 4.255160 4.086184 4.040330 4.878006 11 12 13 14 15 11 C 0.000000 12 H 1.081851 0.000000 13 H 1.081001 1.804054 0.000000 14 C 1.327628 2.124278 2.125870 0.000000 15 H 2.125871 3.099706 2.523870 1.081001 0.000000 16 H 2.124277 2.517388 3.099704 1.081850 1.804054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816325 2.4338206 1.7607919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7207551367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000364 -0.000002 -0.000040 Rot= 1.000000 0.000000 0.000080 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) = 0.726206762302E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000488532 -0.000003480 0.000068530 2 1 0.000044427 -0.000000571 0.000008685 3 1 0.000035106 -0.000000501 0.000001152 4 6 0.000549813 0.000000780 0.000097174 5 1 0.000052552 0.000000282 0.000013381 6 6 0.000549608 0.000004197 0.000097148 7 1 0.000052559 0.000000184 0.000013402 8 6 0.000487634 0.000008034 0.000068145 9 1 0.000035005 0.000000837 0.000001089 10 1 0.000044324 0.000000979 0.000008649 11 6 -0.000998701 -0.000031381 -0.000161919 12 1 -0.000051198 0.000016544 0.000044591 13 1 -0.000120141 0.000015613 -0.000071250 14 6 -0.000998554 0.000022204 -0.000162129 15 1 -0.000119961 -0.000016681 -0.000071244 16 1 -0.000051004 -0.000017040 0.000044596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998701 RMS 0.000258977 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 = 0.020685561 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 7.31755 # 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 0.760934 1.508735 0.661795 2 1 0 0.777915 2.588002 0.627030 3 1 0 0.210708 1.117895 1.506317 4 6 0 1.358519 0.740168 -0.252571 5 1 0 1.899229 1.193598 -1.089006 6 6 0 1.365260 -0.728018 -0.253003 7 1 0 1.910225 -1.175971 -1.089628 8 6 0 0.774625 -1.502581 0.660819 9 1 0 0.220714 -1.117308 1.505491 10 1 0 0.801521 -2.581625 0.625422 11 6 0 -2.030394 -0.672514 -0.424518 12 1 0 -1.591656 -1.265879 -1.215696 13 1 0 -2.456021 -1.272092 0.367959 14 6 0 -2.036066 0.655069 -0.425103 15 1 0 -2.466797 1.251687 0.366850 16 1 0 -1.602413 1.251464 -1.216806 --------------------------------------------------------------------- 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 1.335615 2.127273 2.133972 0.000000 5 H 2.111949 2.479211 3.097182 1.094344 0.000000 6 C 2.491010 3.480722 2.799213 1.468202 2.162552 7 H 3.405290 4.289118 3.858641 2.162552 2.369594 8 C 3.011347 4.090723 2.810651 2.491011 3.405290 9 H 2.810652 3.848569 2.235226 2.799214 3.858641 10 H 4.090723 5.169681 3.848569 3.480722 4.289118 11 C 3.705325 4.429821 3.457777 3.675591 4.400665 12 H 4.093670 4.884967 4.042307 3.695317 4.272160 13 H 4.262410 5.042399 3.757571 4.357174 5.212540 14 C 3.119823 3.572352 2.998763 3.400032 4.027074 15 H 3.251355 3.518748 2.912956 3.908757 4.602725 16 H 3.029973 3.294242 3.274239 3.155677 3.504451 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335615 2.111949 0.000000 9 H 2.133971 3.097182 1.081075 0.000000 10 H 2.127273 2.479211 1.079960 1.804462 0.000000 11 C 3.400436 4.027942 3.120112 2.998376 3.573069 12 H 3.155856 3.505303 3.029294 3.272861 3.293661 13 H 3.909450 4.604119 3.252071 2.912533 3.520334 14 C 3.675808 4.400854 3.706030 3.458550 4.430766 15 H 4.357535 5.212790 4.263710 3.759170 5.044110 16 H 3.695179 4.271679 4.093965 4.042990 4.885210 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 H 1.081051 1.804197 0.000000 14 C 1.327595 2.124283 2.125855 0.000000 15 H 2.125855 3.099752 2.523802 1.081052 0.000000 16 H 2.124283 2.517366 3.099751 1.081912 1.804197 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842948 2.3921507 1.7385265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4634757588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000384 -0.000002 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724838975268E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-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 0.000390998 -0.000002860 0.000029579 2 1 0.000035390 -0.000000437 0.000004772 3 1 0.000025241 0.000000134 -0.000004915 4 6 0.000494413 0.000001849 0.000090053 5 1 0.000049963 -0.000000087 0.000015350 6 6 0.000494295 0.000002601 0.000090088 7 1 0.000049978 0.000000530 0.000015392 8 6 0.000390197 0.000006545 0.000029215 9 1 0.000025149 0.000000113 -0.000004992 10 1 0.000035306 0.000000765 0.000004745 11 6 -0.000849844 -0.000043706 -0.000115471 12 1 -0.000045270 0.000025415 0.000068091 13 1 -0.000100592 0.000024709 -0.000087182 14 6 -0.000849867 0.000035886 -0.000115676 15 1 -0.000100346 -0.000025620 -0.000087159 16 1 -0.000045011 -0.000025836 0.000068110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849867 RMS 0.000221123 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 = 0.037022294 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.57882 # 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 0.769890 1.508666 0.662132 2 1 0 0.787559 2.587950 0.627954 3 1 0 0.216141 1.117766 1.504336 4 6 0 1.370435 0.740226 -0.250353 5 1 0 1.914353 1.193694 -1.084696 6 6 0 1.377174 -0.727969 -0.250784 7 1 0 1.925360 -1.175933 -1.085308 8 6 0 0.783561 -1.502428 0.661148 9 1 0 0.226114 -1.117123 1.503491 10 1 0 0.811143 -2.581483 0.626339 11 6 0 -2.050426 -0.672592 -0.426943 12 1 0 -1.594839 -1.265869 -1.208733 13 1 0 -2.492947 -1.272231 0.356275 14 6 0 -2.056090 0.654963 -0.427532 15 1 0 -2.503709 1.251499 0.355160 16 1 0 -1.605582 1.251413 -1.209850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.081087 1.804440 0.000000 4 C 1.335583 2.127263 2.133978 0.000000 5 H 2.111969 2.479271 3.097220 1.094353 0.000000 6 C 2.490934 3.480682 2.799140 1.468211 2.162582 7 H 3.405251 4.289134 3.858593 2.162582 2.369653 8 C 3.011125 4.090514 2.810400 2.490934 3.405251 9 H 2.810400 3.848292 2.234911 2.799140 3.858593 10 H 4.090514 5.169487 3.848292 3.480682 4.289134 11 C 3.728022 4.449505 3.474557 3.705338 4.431154 12 H 4.097576 4.888881 4.040063 3.706179 4.287104 13 H 4.298028 5.073118 3.790685 4.398148 5.251807 14 C 3.146798 3.596780 3.018168 3.432162 4.060359 15 H 3.298002 3.562719 2.955685 3.954370 4.647128 16 H 3.035352 3.300148 3.271596 3.168379 3.522632 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335583 2.111969 0.000000 9 H 2.133978 3.097221 1.081087 0.000000 10 H 2.127263 2.479271 1.079969 1.804441 0.000000 11 C 3.432570 4.061240 3.147070 3.017750 3.597477 12 H 3.168574 3.523510 3.034667 3.270192 3.299557 13 H 3.955070 4.648535 3.298703 2.955242 3.564279 14 C 3.705542 4.431343 3.728697 3.475283 4.450421 15 H 4.398490 5.252050 4.299289 3.792225 5.074794 16 H 3.706022 4.286616 4.097838 4.040704 4.889094 11 12 13 14 15 11 C 0.000000 12 H 1.082004 0.000000 13 H 1.081122 1.804409 0.000000 14 C 1.327567 2.124294 2.125858 0.000000 15 H 2.125859 3.099831 2.523753 1.081122 0.000000 16 H 2.124294 2.517306 3.099830 1.082004 1.804408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881644 2.3523583 1.7168131 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2178204769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000402 -0.000002 -0.000046 Rot= 1.000000 -0.000001 0.000152 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) = 0.723654774603E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-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 0.000311527 -0.000004337 -0.000003448 2 1 0.000028076 -0.000000480 0.000001714 3 1 0.000017733 0.000000767 -0.000010935 4 6 0.000445724 0.000004089 0.000084542 5 1 0.000046923 -0.000000618 0.000017864 6 6 0.000445692 -0.000000113 0.000084643 7 1 0.000046942 0.000001035 0.000017933 8 6 0.000310788 0.000007323 -0.000003802 9 1 0.000017652 -0.000000592 -0.000011036 10 1 0.000028008 0.000000746 0.000001697 11 6 -0.000725301 -0.000063052 -0.000076683 12 1 -0.000046841 0.000038896 0.000100109 13 1 -0.000077627 0.000038556 -0.000112950 14 6 -0.000725543 0.000056370 -0.000076887 15 1 -0.000077273 -0.000039292 -0.000112911 16 1 -0.000046479 -0.000039299 0.000100150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725543 RMS 0.000191065 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 = 0.065017921 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.84005 # 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 0.777953 1.508619 0.661701 2 1 0 0.796270 2.587918 0.628064 3 1 0 0.219652 1.117673 1.500899 4 6 0 1.382726 0.740285 -0.248040 5 1 0 1.930947 1.193786 -1.079559 6 6 0 1.389465 -0.727918 -0.248469 7 1 0 1.941973 -1.175879 -1.080154 8 6 0 0.791604 -1.502304 0.660708 9 1 0 0.229585 -1.116991 1.500030 10 1 0 0.819834 -2.581369 0.626444 11 6 0 -2.069912 -0.672670 -0.428687 12 1 0 -1.593937 -1.265819 -1.198513 13 1 0 -2.532909 -1.272395 0.342672 14 6 0 -2.075570 0.654861 -0.429279 15 1 0 -2.543659 1.251307 0.341551 16 1 0 -1.604667 1.251359 -1.199635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079978 0.000000 3 H 1.081107 1.804425 0.000000 4 C 1.335558 2.127260 2.133999 0.000000 5 H 2.111990 2.479329 3.097271 1.094364 0.000000 6 C 2.490874 3.480655 2.799099 1.468218 2.162604 7 H 3.405221 4.289151 3.858576 2.162604 2.369691 8 C 3.010955 4.090355 2.810219 2.490875 3.405221 9 H 2.810219 3.848092 2.234687 2.799100 3.858575 10 H 4.090355 5.169341 3.848091 3.480655 4.289151 11 C 3.749308 4.468015 3.488659 3.734941 4.462529 12 H 4.096800 4.888841 4.031993 3.713270 4.299839 13 H 4.335623 5.105575 3.824985 4.442074 5.294412 14 C 3.172024 3.619689 3.034441 3.464095 4.094567 15 H 3.346911 3.608842 2.999639 4.003156 4.695206 16 H 3.034409 3.300208 3.261733 3.176672 3.538121 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335558 2.111990 0.000000 9 H 2.133999 3.097271 1.081107 0.000000 10 H 2.127260 2.479329 1.079978 1.804425 0.000000 11 C 3.464509 4.095467 3.172279 3.033984 3.620369 12 H 3.176887 3.539034 3.033717 3.260294 3.299611 13 H 4.003864 4.696629 3.347596 2.999167 3.610378 14 C 3.735136 4.462723 3.749950 3.489331 4.468904 15 H 4.442400 5.294654 4.336844 3.826459 5.107216 16 H 3.713096 4.299351 4.097030 4.032587 4.889027 11 12 13 14 15 11 C 0.000000 12 H 1.082132 0.000000 13 H 1.081218 1.804706 0.000000 14 C 1.327543 2.124312 2.125884 0.000000 15 H 2.125885 3.099949 2.523724 1.081218 0.000000 16 H 2.124312 2.517201 3.099948 1.082131 1.804705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9934068 2.3147767 1.6958519 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9869942560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000415 -0.000002 -0.000046 Rot= 1.000000 -0.000001 0.000194 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) = 0.722613509639E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247935 -0.000007707 -0.000031931 2 1 0.000022214 -0.000000670 -0.000000689 3 1 0.000012422 0.000001460 -0.000017074 4 6 0.000403472 0.000007517 0.000080970 5 1 0.000043462 -0.000001332 0.000021051 6 6 0.000403538 -0.000003967 0.000081145 7 1 0.000043475 0.000001723 0.000021158 8 6 0.000247222 0.000010147 -0.000032288 9 1 0.000012358 -0.000001338 -0.000017208 10 1 0.000022156 0.000000886 -0.000000698 11 6 -0.000622554 -0.000091476 -0.000044408 12 1 -0.000058450 0.000058365 0.000142826 13 1 -0.000048377 0.000058559 -0.000150595 14 6 -0.000623082 0.000085735 -0.000044619 15 1 -0.000047860 -0.000059076 -0.000150533 16 1 -0.000057931 -0.000058826 0.000142893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623082 RMS 0.000169377 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 = 0.106951213 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 8.10125 # 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 0.785028 1.508587 0.660485 2 1 0 0.803965 2.587901 0.627364 3 1 0 0.221175 1.117605 1.495983 4 6 0 1.395238 0.740344 -0.245667 5 1 0 1.948815 1.193875 -1.073631 6 6 0 1.401980 -0.727864 -0.246091 7 1 0 1.959869 -1.175812 -1.074201 8 6 0 0.798657 -1.502204 0.659482 9 1 0 0.231059 -1.116900 1.495083 10 1 0 0.827513 -2.581280 0.625741 11 6 0 -2.088616 -0.672745 -0.429702 12 1 0 -1.588532 -1.265722 -1.184466 13 1 0 -2.575833 -1.272583 0.326680 14 6 0 -2.094267 0.654764 -0.430297 15 1 0 -2.586570 1.251111 0.325553 16 1 0 -1.599249 1.251301 -1.185594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079988 0.000000 3 H 1.081135 1.804416 0.000000 4 C 1.335539 2.127264 2.134032 0.000000 5 H 2.112014 2.479390 3.097333 1.094378 0.000000 6 C 2.490828 3.480639 2.799085 1.468224 2.162622 7 H 3.405200 4.289170 3.858583 2.162622 2.369713 8 C 3.010823 4.090235 2.810092 2.490829 3.405200 9 H 2.810092 3.847949 2.234527 2.799085 3.858582 10 H 4.090235 5.169235 3.847949 3.480639 4.289170 11 C 3.768892 4.485112 3.499821 3.764031 4.494415 12 H 4.090773 4.884382 4.017473 3.715983 4.309841 13 H 4.375125 5.139726 3.860507 4.488748 5.340105 14 C 3.195177 3.640799 3.047301 3.495434 4.129289 15 H 3.397962 3.657025 3.044858 4.054870 4.746652 16 H 3.026381 3.293745 3.243866 3.179857 3.550294 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335539 2.112014 0.000000 9 H 2.134032 3.097333 1.081136 0.000000 10 H 2.127264 2.479390 1.079988 1.804416 0.000000 11 C 3.495857 4.130216 3.195414 3.046796 3.641466 12 H 3.180095 3.551252 3.025680 3.242382 3.293147 13 H 4.055587 4.748097 3.398627 3.044347 3.658536 14 C 3.764218 4.494624 3.769502 3.500433 4.485978 15 H 4.489059 5.340353 4.376302 3.861905 5.141332 16 H 3.715796 4.309362 4.090972 4.018014 4.884545 11 12 13 14 15 11 C 0.000000 12 H 1.082300 0.000000 13 H 1.081342 1.805096 0.000000 14 C 1.327522 2.124337 2.125932 0.000000 15 H 2.125933 3.100110 2.523717 1.081342 0.000000 16 H 2.124337 2.517046 3.100109 1.082299 1.805095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0001390 2.2797435 1.6758574 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7742899475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000422 -0.000002 -0.000044 Rot= 1.000000 -0.000001 0.000237 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) = 0.721678151536E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=9.42D-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 0.000198274 -0.000012483 -0.000056606 2 1 0.000017589 -0.000000961 -0.000002585 3 1 0.000009046 0.000002216 -0.000023226 4 6 0.000367361 0.000011904 0.000079293 5 1 0.000039694 -0.000002196 0.000024791 6 6 0.000367529 -0.000008737 0.000079555 7 1 0.000039699 0.000002563 0.000024952 8 6 0.000197566 0.000014512 -0.000056978 9 1 0.000009000 -0.000002133 -0.000023412 10 1 0.000017543 0.000001140 -0.000002582 11 6 -0.000539312 -0.000129610 -0.000017807 12 1 -0.000082224 0.000084239 0.000196086 13 1 -0.000010407 0.000085154 -0.000199866 14 6 -0.000540192 0.000124634 -0.000018028 15 1 -0.000009672 -0.000085389 -0.000199775 16 1 -0.000081495 -0.000084854 0.000196189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540192 RMS 0.000157401 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 = 0.000000241 at pt 17 Maximum DWI gradient std dev = 0.170871350 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.36242 # 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 0.791081 1.508566 0.658522 2 1 0 0.810621 2.587896 0.625903 3 1 0 0.220808 1.117553 1.489681 4 6 0 1.407785 0.740403 -0.243270 5 1 0 1.967633 1.193963 -1.067011 6 6 0 1.414534 -0.727810 -0.243686 7 1 0 1.978729 -1.175735 -1.067546 8 6 0 0.804688 -1.502125 0.657509 9 1 0 0.230633 -1.116843 1.488743 10 1 0 0.834157 -2.581210 0.624281 11 6 0 -2.106334 -0.672818 -0.429994 12 1 0 -1.578670 -1.265578 -1.166212 13 1 0 -2.621253 -1.272794 0.307908 14 6 0 -2.111979 0.654674 -0.430591 15 1 0 -2.631979 1.250913 0.306777 16 1 0 -1.589373 1.251238 -1.167343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079999 0.000000 3 H 1.081170 1.804412 0.000000 4 C 1.335525 2.127274 2.134075 0.000000 5 H 2.112040 2.479452 3.097404 1.094393 0.000000 6 C 2.490794 3.480633 2.799091 1.468229 2.162636 7 H 3.405186 4.289191 3.858609 2.162636 2.369724 8 C 3.010722 4.090147 2.810007 2.490795 3.405186 9 H 2.810007 3.847852 2.234417 2.799092 3.858609 10 H 4.090147 5.169160 3.847851 3.480633 4.289192 11 C 3.786598 4.500644 3.508015 3.792241 4.526352 12 H 4.079369 4.875413 3.996399 3.714121 4.316879 13 H 4.416211 5.175307 3.897134 4.537610 5.388243 14 C 3.216063 3.659934 3.056730 3.525787 4.164024 15 H 3.450717 3.706866 3.091187 4.108876 4.800725 16 H 3.011074 3.280603 3.217826 3.177706 3.558881 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112040 0.000000 9 H 2.134075 3.097405 1.081171 0.000000 10 H 2.127274 2.479452 1.079999 1.804413 0.000000 11 C 3.526222 4.164989 3.216281 3.056162 3.660593 12 H 3.177974 3.559901 3.010367 3.216284 3.280013 13 H 4.109603 4.802200 3.451360 3.090622 3.708355 14 C 3.792425 4.526588 3.787174 3.508553 4.501490 15 H 4.537909 5.388507 4.417342 3.898443 5.176878 16 H 3.713924 4.316423 4.079537 3.996876 4.875558 11 12 13 14 15 11 C 0.000000 12 H 1.082502 0.000000 13 H 1.081486 1.805564 0.000000 14 C 1.327504 2.124365 2.125999 0.000000 15 H 2.126000 3.100304 2.523730 1.081486 0.000000 16 H 2.124364 2.516839 3.100303 1.082502 1.805563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0083827 2.2474854 1.6570010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5821696271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000422 -0.000002 -0.000041 Rot= 1.000000 -0.000001 0.000277 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) = 0.720816284587E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.83D-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 0.000160685 -0.000017829 -0.000077452 2 1 0.000014018 -0.000001287 -0.000004077 3 1 0.000007200 0.000002965 -0.000028937 4 6 0.000337030 0.000016645 0.000078992 5 1 0.000035862 -0.000003101 0.000028636 6 6 0.000337311 -0.000013826 0.000079355 7 1 0.000035844 0.000003452 0.000028872 8 6 0.000159965 0.000019571 -0.000077847 9 1 0.000007188 -0.000002912 -0.000029191 10 1 0.000013977 0.000001438 -0.000004060 11 6 -0.000473347 -0.000175054 0.000003657 12 1 -0.000118229 0.000114903 0.000255455 13 1 0.000036688 0.000116722 -0.000256282 14 6 -0.000474627 0.000170688 0.000003425 15 1 0.000037682 -0.000116600 -0.000256150 16 1 -0.000117246 -0.000115774 0.000255602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474627 RMS 0.000155882 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 = 0.000000394 at pt 19 Maximum DWI gradient std dev = 0.249806554 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 8.62360 # 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 0.796185 1.508555 0.655915 2 1 0 0.816308 2.587900 0.623784 3 1 0 0.218841 1.117517 1.482218 4 6 0 1.420194 0.740461 -0.240881 5 1 0 1.987009 1.194048 -1.059849 6 6 0 1.426954 -0.727758 -0.241286 7 1 0 1.998160 -1.175652 -1.060337 8 6 0 0.809769 -1.502063 0.654890 9 1 0 0.228597 -1.116814 1.481231 10 1 0 0.839836 -2.581158 0.622167 11 6 0 -2.122978 -0.672887 -0.429635 12 1 0 -1.564978 -1.265389 -1.143684 13 1 0 -2.668356 -1.273023 0.286138 14 6 0 -2.128616 0.654589 -0.430233 15 1 0 -2.679071 1.250715 0.285006 16 1 0 -1.575667 1.251168 -1.144815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080011 0.000000 3 H 1.081210 1.804412 0.000000 4 C 1.335513 2.127288 2.134125 0.000000 5 H 2.112065 2.479512 3.097479 1.094408 0.000000 6 C 2.490769 3.480635 2.799114 1.468234 2.162647 7 H 3.405177 4.289215 3.858651 2.162647 2.369727 8 C 3.010648 4.090086 2.809958 2.490770 3.405178 9 H 2.809959 3.847795 2.234352 2.799115 3.858651 10 H 4.090085 5.169112 3.847794 3.480635 4.289215 11 C 3.802449 4.514623 3.513523 3.819326 4.557917 12 H 4.063055 4.862335 3.969334 3.708065 4.321166 13 H 4.458358 5.211872 3.934615 4.587822 5.437881 14 C 3.234724 3.677121 3.063058 3.554896 4.198310 15 H 3.504491 3.757726 3.138303 4.164239 4.856351 16 H 2.989074 3.261341 3.184246 3.170663 3.564147 6 7 8 9 10 6 C 0.000000 7 H 1.094409 0.000000 8 C 1.335514 2.112066 0.000000 9 H 2.134125 3.097481 1.081211 0.000000 10 H 2.127288 2.479512 1.080010 1.804413 0.000000 11 C 3.555348 4.199326 3.234924 3.062416 3.677779 12 H 3.170966 3.565243 2.988362 3.182636 3.260768 13 H 4.164980 4.857865 3.505110 3.137673 3.759195 14 C 3.819511 4.558190 3.802992 3.513975 4.515453 15 H 4.588112 5.438170 4.459440 3.935821 5.213409 16 H 3.707862 4.320745 4.063191 3.969739 4.862469 11 12 13 14 15 11 C 0.000000 12 H 1.082723 0.000000 13 H 1.081634 1.806071 0.000000 14 C 1.327488 2.124386 2.126075 0.000000 15 H 2.126075 3.100506 2.523761 1.081634 0.000000 16 H 2.124386 2.516580 3.100505 1.082722 1.806070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0180336 2.2179890 1.6393409 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4111958080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000416 -0.000002 -0.000038 Rot= 1.000000 -0.000001 0.000311 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) = 0.720001953673E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.34D-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 0.000133363 -0.000022708 -0.000093850 2 1 0.000011365 -0.000001571 -0.000005207 3 1 0.000006381 0.000003592 -0.000033549 4 6 0.000311961 0.000020934 0.000079211 5 1 0.000032280 -0.000003899 0.000031953 6 6 0.000312345 -0.000018418 0.000079680 7 1 0.000032235 0.000004237 0.000032268 8 6 0.000132632 0.000024257 -0.000094267 9 1 0.000006406 -0.000003562 -0.000033875 10 1 0.000011329 0.000001704 -0.000005176 11 6 -0.000422429 -0.000222141 0.000020249 12 1 -0.000163291 0.000146538 0.000312372 13 1 0.000090155 0.000149428 -0.000311289 14 6 -0.000424096 0.000218248 0.000020013 15 1 0.000091415 -0.000148886 -0.000311109 16 1 -0.000162052 -0.000147754 0.000312576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424096 RMS 0.000162763 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 = 0.000000564 at pt 19 Maximum DWI gradient std dev = 0.334879385 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 8.88483 # 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 0.800518 1.508551 0.652813 2 1 0 0.821199 2.587912 0.621154 3 1 0 0.215712 1.117497 1.473901 4 6 0 1.432359 0.740518 -0.238517 5 1 0 2.006577 1.194131 -1.052318 6 6 0 1.439133 -0.727706 -0.238909 7 1 0 2.017795 -1.175566 -1.052749 8 6 0 0.814078 -1.502015 0.651777 9 1 0 0.225390 -1.116813 1.472859 10 1 0 0.844725 -2.581123 0.619546 11 6 0 -2.138627 -0.672951 -0.428761 12 1 0 -1.548600 -1.265163 -1.117173 13 1 0 -2.716161 -1.273265 0.261380 14 6 0 -2.144258 0.654510 -0.429356 15 1 0 -2.726863 1.250520 0.260252 16 1 0 -1.559273 1.251088 -1.118299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080023 0.000000 3 H 1.081252 1.804415 0.000000 4 C 1.335504 2.127303 2.134179 0.000000 5 H 2.112087 2.479568 3.097556 1.094423 0.000000 6 C 2.490752 3.480643 2.799152 1.468240 2.162657 7 H 3.405172 4.289238 3.858705 2.162657 2.369723 8 C 3.010598 4.090049 2.809942 2.490753 3.405172 9 H 2.809943 3.847776 2.234331 2.799153 3.858705 10 H 4.090048 5.169089 3.847774 3.480644 4.289239 11 C 3.816717 4.527264 3.516922 3.845261 4.588849 12 H 4.042858 4.846021 3.937452 3.698772 4.323380 13 H 4.500972 5.248909 3.972635 4.638474 5.487996 14 C 3.251489 3.692635 3.066954 3.582738 4.231867 15 H 3.558524 3.808885 3.185810 4.219953 4.912379 16 H 2.961712 3.237196 3.144506 3.159836 3.566915 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112088 0.000000 9 H 2.134180 3.097558 1.081253 0.000000 10 H 2.127303 2.479568 1.080023 1.804417 0.000000 11 C 3.583212 4.232946 3.251673 3.066227 3.693298 12 H 3.160183 3.568102 2.961002 3.142819 3.236656 13 H 4.220710 4.913942 3.559119 3.185104 3.810339 14 C 3.845450 4.589170 3.817224 3.517277 4.528082 15 H 4.638757 5.488319 4.502000 3.973723 5.250411 16 H 3.698566 4.323004 4.042962 3.937775 4.846148 11 12 13 14 15 11 C 0.000000 12 H 1.082939 0.000000 13 H 1.081765 1.806564 0.000000 14 C 1.327473 2.124392 2.126148 0.000000 15 H 2.126148 3.100688 2.523808 1.081766 0.000000 16 H 2.124392 2.516274 3.100687 1.082938 1.806562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288714 2.1909354 1.6227790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2594058087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000406 -0.000002 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719217635947E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-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=9.30D-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 0.000114749 -0.000026284 -0.000104984 2 1 0.000009510 -0.000001759 -0.000005989 3 1 0.000006185 0.000004001 -0.000036492 4 6 0.000291323 0.000024093 0.000079137 5 1 0.000029158 -0.000004463 0.000034181 6 6 0.000291799 -0.000021835 0.000079716 7 1 0.000029088 0.000004794 0.000034574 8 6 0.000114019 0.000027715 -0.000105416 9 1 0.000006243 -0.000003989 -0.000036889 10 1 0.000009480 0.000001879 -0.000005942 11 6 -0.000384350 -0.000263799 0.000031998 12 1 -0.000211505 0.000174367 0.000357176 13 1 0.000144596 0.000178485 -0.000355267 14 6 -0.000386322 0.000260268 0.000031771 15 1 0.000146081 -0.000177488 -0.000355026 16 1 -0.000210053 -0.000175985 0.000357452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386322 RMS 0.000173228 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 = 0.000000718 at pt 19 Maximum DWI gradient std dev = 0.421765538 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 0.800467 1.508549 0.652866 2 1 0 0.821121 2.587911 0.621195 3 1 0 0.215995 1.117496 1.474144 4 6 0 1.431991 0.740517 -0.238643 5 1 0 2.005900 1.194130 -1.052612 6 6 0 1.438764 -0.727709 -0.239035 7 1 0 2.017117 -1.175571 -1.053044 8 6 0 0.814028 -1.502014 0.651830 9 1 0 0.225676 -1.116809 1.473102 10 1 0 0.844646 -2.581122 0.619587 11 6 0 -2.138235 -0.672950 -0.428697 12 1 0 -1.547244 -1.265135 -1.115102 13 1 0 -2.716736 -1.273259 0.259423 14 6 0 -2.143866 0.654512 -0.429292 15 1 0 -2.727437 1.250509 0.258295 16 1 0 -1.557916 1.251074 -1.116227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080024 0.000000 3 H 1.081215 1.804388 0.000000 4 C 1.335472 2.127287 2.134103 0.000000 5 H 2.112009 2.479507 3.097439 1.094387 0.000000 6 C 2.490735 3.480634 2.799094 1.468241 2.162641 7 H 3.405124 4.289205 3.858610 2.162641 2.369728 8 C 3.010593 4.090045 2.809924 2.490735 3.405125 9 H 2.809925 3.847759 2.234327 2.799094 3.858610 10 H 4.090045 5.169086 3.847758 3.480634 4.289206 11 C 3.816371 4.526950 3.516945 3.844545 4.587932 12 H 4.041136 4.844568 3.935751 3.696845 4.321658 13 H 4.501552 5.249375 3.973936 4.638458 5.487507 14 C 3.251083 3.692248 3.066980 3.581968 4.230871 15 H 3.559266 3.809541 3.187440 4.219938 4.911836 16 H 2.959384 3.235056 3.142392 3.157589 3.564839 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134103 3.097439 1.081216 0.000000 10 H 2.127286 2.479507 1.080024 1.804390 0.000000 11 C 3.582442 4.231948 3.251268 3.066256 3.692912 12 H 3.157937 3.566026 2.958676 3.140708 3.234518 13 H 4.220695 4.913397 3.559860 3.186736 3.810993 14 C 3.844733 4.588251 3.816879 3.517302 4.527768 15 H 4.638740 5.487828 4.502579 3.975025 5.250876 16 H 3.696639 4.321280 4.041242 3.936077 4.844696 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 H 1.080992 1.804743 0.000000 14 C 1.327474 2.123991 2.125749 0.000000 15 H 2.125750 3.099603 2.523790 1.080992 0.000000 16 H 2.123991 2.516232 3.099602 1.082175 1.804741 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0290773 2.1917160 1.6231767 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2707584206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.719202698643E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000103930 0.000000000 -0.000083679 2 1 0.000009872 0.000000037 -0.000006057 3 1 -0.000007260 0.000000000 -0.000018404 4 6 0.000306013 0.000001482 0.000059277 5 1 0.000041638 0.000000159 0.000016303 6 6 0.000306418 0.000001227 0.000059682 7 1 0.000041796 0.000000200 0.000016441 8 6 0.000103334 0.000001057 -0.000083970 9 1 -0.000007436 -0.000000043 -0.000018535 10 1 0.000009874 0.000000062 -0.000006031 11 6 -0.000388640 -0.000002118 0.000027827 12 1 0.000037607 0.000000948 0.000063735 13 1 -0.000103198 -0.000000109 -0.000059143 14 6 -0.000388435 -0.000001460 0.000027928 15 1 -0.000103163 -0.000000839 -0.000059127 16 1 0.000037650 -0.000000605 0.000063755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388640 RMS 0.000109730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000124 Magnitude of corrector gradient = 0.0007617502 Magnitude of analytic gradient = 0.0007602335 Magnitude of difference = 0.0000048994 Angle between gradients (degrees)= 0.3508 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 63 Maximum DWI gradient std dev = 0.694865089 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 9.14610 # 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 0.804354 1.508557 0.649392 2 1 0 0.825559 2.587935 0.618174 3 1 0 0.211968 1.117498 1.465082 4 6 0 1.444265 0.740574 -0.236193 5 1 0 2.026052 1.194211 -1.044606 6 6 0 1.451057 -0.727657 -0.236567 7 1 0 2.037353 -1.175479 -1.044967 8 6 0 0.817890 -1.501981 0.648344 9 1 0 0.221558 -1.116836 1.463974 10 1 0 0.849089 -2.581101 0.616581 11 6 0 -2.153540 -0.673013 -0.427531 12 1 0 -1.531041 -1.264914 -1.087286 13 1 0 -2.763689 -1.273513 0.233905 14 6 0 -2.159162 0.654434 -0.428120 15 1 0 -2.774374 1.250332 0.232789 16 1 0 -1.541693 1.251002 -1.088399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081294 1.804420 0.000000 4 C 1.335494 2.127318 2.134236 0.000000 5 H 2.112106 2.479614 3.097632 1.094438 0.000000 6 C 2.490743 3.480657 2.799205 1.468246 2.162666 7 H 3.405170 4.289261 3.858772 2.162666 2.369716 8 C 3.010568 4.090034 2.809960 2.490744 3.405171 9 H 2.809961 3.847795 2.234355 2.799206 3.858771 10 H 4.090033 5.169089 3.847793 3.480658 4.289261 11 C 3.829901 4.538977 3.519026 3.870277 4.619123 12 H 4.020231 4.827691 3.902378 3.687654 4.324584 13 H 4.543509 5.285939 4.010894 4.688755 5.537678 14 C 3.266953 3.706982 3.069349 3.609563 4.264673 15 H 3.612137 3.859692 3.233331 4.275128 4.967794 16 H 2.930902 3.209932 3.100551 3.146862 3.568466 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112107 0.000000 9 H 2.134237 3.097634 1.081296 0.000000 10 H 2.127318 2.479614 1.080037 1.804423 0.000000 11 C 3.610066 4.265828 3.267124 3.068528 3.707661 12 H 3.147265 3.569766 2.930204 3.098784 3.209444 13 H 4.275908 4.969420 3.612710 3.232541 3.861139 14 C 3.870472 4.619504 3.830371 3.519268 4.539786 15 H 4.689030 5.538044 4.544478 4.011846 5.287405 16 H 3.687447 4.324265 4.020302 3.902604 4.827816 11 12 13 14 15 11 C 0.000000 12 H 1.083111 0.000000 13 H 1.081842 1.806943 0.000000 14 C 1.327459 2.124366 2.126197 0.000000 15 H 2.126197 3.100796 2.523868 1.081842 0.000000 16 H 2.124367 2.515939 3.100796 1.083110 1.806942 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405856 2.1657169 1.6070607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1223937213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.718454614234E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-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=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103750 -0.000028516 -0.000110469 2 1 0.000008351 -0.000001861 -0.000006414 3 1 0.000006528 0.000004199 -0.000037709 4 6 0.000273700 0.000026112 0.000078482 5 1 0.000026368 -0.000004789 0.000035223 6 6 0.000274262 -0.000024086 0.000079176 7 1 0.000026271 0.000005120 0.000035701 8 6 0.000103033 0.000029897 -0.000110907 9 1 0.000006625 -0.000004203 -0.000038179 10 1 0.000008327 0.000001976 -0.000006349 11 6 -0.000356935 -0.000287569 0.000038724 12 1 -0.000248800 0.000189908 0.000375083 13 1 0.000186601 0.000195265 -0.000373324 14 6 -0.000359016 0.000284301 0.000038536 15 1 0.000188193 -0.000193872 -0.000373015 16 1 -0.000247255 -0.000191884 0.000375439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375439 RMS 0.000179317 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 = 0.000000887 at pt 24 Maximum DWI gradient std dev = 0.463419720 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 0.804309 1.508554 0.649469 2 1 0 0.825485 2.587933 0.618236 3 1 0 0.212332 1.117497 1.465404 4 6 0 1.443823 0.740572 -0.236352 5 1 0 2.025230 1.194210 -1.044986 6 6 0 1.450614 -0.727660 -0.236726 7 1 0 2.036527 -1.175485 -1.045348 8 6 0 0.817847 -1.501979 0.648421 9 1 0 0.221926 -1.116833 1.464298 10 1 0 0.849014 -2.581100 0.616642 11 6 0 -2.153084 -0.673012 -0.427459 12 1 0 -1.529645 -1.264884 -1.084983 13 1 0 -2.764182 -1.273504 0.231724 14 6 0 -2.158706 0.654437 -0.428048 15 1 0 -2.774867 1.250318 0.230608 16 1 0 -1.540297 1.250985 -1.086095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080038 0.000000 3 H 1.081255 1.804392 0.000000 4 C 1.335459 2.127300 2.134155 0.000000 5 H 2.112022 2.479548 3.097506 1.094399 0.000000 6 C 2.490723 3.480647 2.799142 1.468248 2.162649 7 H 3.405118 4.289225 3.858670 2.162648 2.369721 8 C 3.010564 4.090031 2.809941 2.490724 3.405119 9 H 2.809942 3.847778 2.234351 2.799142 3.858669 10 H 4.090030 5.169087 3.847776 3.480647 4.289226 11 C 3.829514 4.538624 3.519097 3.869430 4.618026 12 H 4.018411 4.826157 3.900603 3.685586 4.322717 13 H 4.544061 5.286378 4.012293 4.688594 5.536973 14 C 3.266499 3.706550 3.069431 3.608654 4.263483 15 H 3.612842 3.860311 3.235076 4.274955 4.967013 16 H 2.928430 3.207662 3.098334 3.144449 3.566216 6 7 8 9 10 6 C 0.000000 7 H 1.094400 0.000000 8 C 1.335459 2.112022 0.000000 9 H 2.134154 3.097506 1.081256 0.000000 10 H 2.127299 2.479547 1.080038 1.804394 0.000000 11 C 3.609156 4.264635 3.266671 3.068615 3.707228 12 H 3.144852 3.567513 2.927733 3.096572 3.207175 13 H 4.275734 4.968635 3.613415 3.234290 3.861755 14 C 3.869624 4.618404 3.829985 3.519344 4.539433 15 H 4.688868 5.537336 4.545030 4.013248 5.287844 16 H 3.685378 4.322394 4.018482 3.900833 4.826282 11 12 13 14 15 11 C 0.000000 12 H 1.082279 0.000000 13 H 1.080997 1.804958 0.000000 14 C 1.327460 2.123929 2.125760 0.000000 15 H 2.125761 3.099612 2.523845 1.080997 0.000000 16 H 2.123929 2.515892 3.099611 1.082278 1.804957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0407672 2.1666010 1.6075218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1350167246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.718437050134E-01 A.U. after 9 cycles NFock= 8 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 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 0.000091530 0.000000182 -0.000086770 2 1 0.000008710 0.000000053 -0.000006420 3 1 -0.000007798 0.000000051 -0.000018546 4 6 0.000290229 0.000001449 0.000056785 5 1 0.000039920 0.000000142 0.000016066 6 6 0.000290722 0.000001107 0.000057277 7 1 0.000040101 0.000000200 0.000016226 8 6 0.000090955 0.000000764 -0.000087044 9 1 -0.000007988 -0.000000099 -0.000018691 10 1 0.000008725 0.000000035 -0.000006382 11 6 -0.000361633 -0.000002185 0.000033251 12 1 0.000037603 0.000001107 0.000068750 13 1 -0.000098700 0.000000049 -0.000063396 14 6 -0.000361379 -0.000001137 0.000033465 15 1 -0.000098655 -0.000000963 -0.000063362 16 1 0.000037656 -0.000000755 0.000068790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361633 RMS 0.000103602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000176 Magnitude of corrector gradient = 0.0007200018 Magnitude of analytic gradient = 0.0007177738 Magnitude of difference = 0.0000064345 Angle between gradients (degrees)= 0.4811 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001003 at pt 90 Maximum DWI gradient std dev = 0.767563921 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 9.40740 # 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 0.807971 1.508570 0.645826 2 1 0 0.829657 2.587966 0.615009 3 1 0 0.208107 1.117521 1.456091 4 6 0 1.455951 0.740629 -0.233894 5 1 0 2.045256 1.194288 -1.036850 6 6 0 1.462765 -0.727610 -0.234246 7 1 0 2.056653 -1.175392 -1.037126 8 6 0 0.821484 -1.501957 0.644767 9 1 0 0.217599 -1.116882 1.454909 10 1 0 0.853197 -2.581090 0.613438 11 6 0 -2.168031 -0.673072 -0.426134 12 1 0 -1.513565 -1.264655 -1.054767 13 1 0 -2.810316 -1.273761 0.204066 14 6 0 -2.173641 0.654360 -0.426711 15 1 0 -2.820979 1.250147 0.202971 16 1 0 -1.524191 1.250907 -1.055854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080053 0.000000 3 H 1.081335 1.804426 0.000000 4 C 1.335485 2.127330 2.134294 0.000000 5 H 2.112119 2.479648 3.097703 1.094452 0.000000 6 C 2.490739 3.480675 2.799270 1.468254 2.162674 7 H 3.405171 4.289281 3.858847 2.162675 2.369707 8 C 3.010558 4.090040 2.810008 2.490740 3.405172 9 H 2.810010 3.847850 2.234424 2.799271 3.858847 10 H 4.090039 5.169110 3.847848 3.480675 4.289281 11 C 3.842558 4.550218 3.520657 3.894709 4.648849 12 H 3.996538 4.808485 3.865659 3.676006 4.325728 13 H 4.585686 5.322707 4.049280 4.738207 5.586387 14 C 3.281771 3.720727 3.071186 3.635734 4.296846 15 H 3.664993 3.909818 3.280740 4.329271 5.022003 16 H 2.898463 3.181212 3.054262 3.133249 3.569947 6 7 8 9 10 6 C 0.000000 7 H 1.094453 0.000000 8 C 1.335485 2.112120 0.000000 9 H 2.134295 3.097705 1.081337 0.000000 10 H 2.127330 2.479648 1.080053 1.804429 0.000000 11 C 3.636273 4.298092 3.281933 3.070264 3.721433 12 H 3.133722 3.571377 2.897789 3.052415 3.180797 13 H 4.330083 5.023706 3.665551 3.279861 3.911268 14 C 3.894911 4.649300 3.842987 3.520770 4.551022 15 H 4.738474 5.586803 4.586588 4.050077 5.324136 16 H 3.675796 4.325474 3.996570 3.865772 4.808608 11 12 13 14 15 11 C 0.000000 12 H 1.083271 0.000000 13 H 1.081900 1.807292 0.000000 14 C 1.327445 2.124329 2.126238 0.000000 15 H 2.126237 3.100881 2.523930 1.081900 0.000000 16 H 2.124330 2.515585 3.100882 1.083270 1.807291 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528426 2.1416638 1.5918888 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9945952965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.717715230059E-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=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-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=2.18D-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 0.000099041 -0.000028714 -0.000109468 2 1 0.000007800 -0.000001823 -0.000006455 3 1 0.000007057 0.000004108 -0.000036743 4 6 0.000258286 0.000026373 0.000076441 5 1 0.000024097 -0.000004776 0.000034613 6 6 0.000258920 -0.000024544 0.000077245 7 1 0.000023982 0.000005109 0.000035164 8 6 0.000098357 0.000030092 -0.000109894 9 1 0.000007182 -0.000004122 -0.000037273 10 1 0.000007783 0.000001937 -0.000006371 11 6 -0.000338125 -0.000305066 0.000040393 12 1 -0.000285315 0.000201126 0.000380701 13 1 0.000226625 0.000207924 -0.000380084 14 6 -0.000340213 0.000301984 0.000040266 15 1 0.000228266 -0.000206107 -0.000379687 16 1 -0.000283740 -0.000203500 0.000381153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381153 RMS 0.000184178 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 = 0.000000962 at pt 26 Maximum DWI gradient std dev = 0.513049948 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 0.807929 1.508568 0.645925 2 1 0 0.829583 2.587965 0.615089 3 1 0 0.208534 1.117522 1.456486 4 6 0 1.455449 0.740628 -0.234080 5 1 0 2.044317 1.194286 -1.037304 6 6 0 1.462262 -0.727613 -0.234433 7 1 0 2.055709 -1.175399 -1.037583 8 6 0 0.821443 -1.501956 0.644867 9 1 0 0.218031 -1.116880 1.455307 10 1 0 0.853122 -2.581090 0.613517 11 6 0 -2.167523 -0.673071 -0.426058 12 1 0 -1.512149 -1.264626 -1.052247 13 1 0 -2.810730 -1.273750 0.201663 14 6 0 -2.173132 0.654363 -0.426635 15 1 0 -2.821392 1.250132 0.200569 16 1 0 -1.522775 1.250891 -1.053335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080054 0.000000 3 H 1.081296 1.804398 0.000000 4 C 1.335449 2.127311 2.134212 0.000000 5 H 2.112034 2.479581 3.097577 1.094413 0.000000 6 C 2.490720 3.480664 2.799208 1.468256 2.162657 7 H 3.405118 4.289244 3.858746 2.162657 2.369713 8 C 3.010554 4.090037 2.809990 2.490721 3.405120 9 H 2.809992 3.847835 2.234422 2.799208 3.858746 10 H 4.090036 5.169109 3.847833 3.480665 4.289245 11 C 3.842136 4.549833 3.520772 3.893754 4.647605 12 H 3.994641 4.806888 3.863822 3.673837 4.323762 13 H 4.586213 5.323123 4.050767 4.737919 5.585492 14 C 3.281277 3.720256 3.071318 3.634711 4.295499 15 H 3.665666 3.910402 3.282586 4.328959 5.021013 16 H 2.895870 3.178834 3.051953 3.130713 3.567577 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134212 3.097577 1.081297 0.000000 10 H 2.127310 2.479579 1.080054 1.804401 0.000000 11 C 3.635249 4.296741 3.281440 3.070402 3.720960 12 H 3.131186 3.569003 2.895199 3.050112 3.178420 13 H 4.329770 5.022711 3.666223 3.281711 3.911850 14 C 3.893956 4.648052 3.842566 3.520891 4.550636 15 H 4.738185 5.585905 4.587117 4.051569 5.324551 16 H 3.673626 4.323503 3.994673 3.863940 4.807012 11 12 13 14 15 11 C 0.000000 12 H 1.082389 0.000000 13 H 1.081002 1.805183 0.000000 14 C 1.327446 2.123866 2.125773 0.000000 15 H 2.125774 3.099624 2.523905 1.081002 0.000000 16 H 2.123866 2.515540 3.099623 1.082388 1.805182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0529961 2.1426268 1.5923998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0081790310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.717695626639E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000086647 0.000000355 -0.000084830 2 1 0.000008160 0.000000069 -0.000006385 3 1 -0.000007213 0.000000105 -0.000017889 4 6 0.000275476 0.000001419 0.000054497 5 1 0.000037792 0.000000125 0.000015470 6 6 0.000276053 0.000000993 0.000055078 7 1 0.000037996 0.000000196 0.000015654 8 6 0.000086098 0.000000548 -0.000085076 9 1 -0.000007415 -0.000000146 -0.000018048 10 1 0.000008186 0.000000015 -0.000006334 11 6 -0.000343080 -0.000002330 0.000033473 12 1 0.000034207 0.000001246 0.000071039 13 1 -0.000092242 0.000000253 -0.000065819 14 6 -0.000342757 -0.000000816 0.000033830 15 1 -0.000092184 -0.000001114 -0.000065761 16 1 0.000034273 -0.000000918 0.000071102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343080 RMS 0.000098673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000232 Magnitude of corrector gradient = 0.0006865426 Magnitude of analytic gradient = 0.0006836294 Magnitude of difference = 0.0000079855 Angle between gradients (degrees)= 0.6218 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001146 at pt 92 Maximum DWI gradient std dev = 0.823197396 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 9.66868 # 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 0.811683 1.508592 0.642291 2 1 0 0.833796 2.588006 0.611822 3 1 0 0.204632 1.117568 1.447247 4 6 0 1.467526 0.740684 -0.231596 5 1 0 2.064109 1.194363 -1.029167 6 6 0 1.474367 -0.727564 -0.231921 7 1 0 2.075618 -1.175308 -1.029342 8 6 0 0.825173 -1.501941 0.641223 9 1 0 0.214016 -1.116948 1.445982 10 1 0 0.857353 -2.581088 0.610281 11 6 0 -2.182517 -0.673132 -0.424767 12 1 0 -1.497598 -1.264404 -1.020592 13 1 0 -2.855455 -1.274002 0.172431 14 6 0 -2.188111 0.654287 -0.425326 15 1 0 -2.866089 1.249965 0.171372 16 1 0 -1.508191 1.250811 -1.021641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080071 0.000000 3 H 1.081372 1.804431 0.000000 4 C 1.335474 2.127338 2.134352 0.000000 5 H 2.112127 2.479668 3.097769 1.094465 0.000000 6 C 2.490741 3.480695 2.799347 1.468264 2.162683 7 H 3.405174 4.289298 3.858933 2.162684 2.369699 8 C 3.010563 4.090062 2.810084 2.490742 3.405175 9 H 2.810086 3.847939 2.234536 2.799348 3.858933 10 H 4.090060 5.169148 3.847936 3.480695 4.289298 11 C 3.855356 4.561544 3.522716 3.919057 4.678319 12 H 3.973344 4.789702 3.829048 3.665358 4.327975 13 H 4.627256 5.358987 4.087652 4.786477 5.633717 14 C 3.296727 3.734551 3.073497 3.661786 4.328704 15 H 3.716807 3.958977 3.327870 4.382005 5.074567 16 H 2.866519 3.152966 3.007811 3.120783 3.572753 6 7 8 9 10 6 C 0.000000 7 H 1.094467 0.000000 8 C 1.335475 2.112129 0.000000 9 H 2.134353 3.097772 1.081374 0.000000 10 H 2.127337 2.479667 1.080070 1.804434 0.000000 11 C 3.662371 4.330059 3.296886 3.072465 3.735296 12 H 3.121342 3.574337 2.865888 3.005886 3.152649 13 H 4.382860 5.076365 3.717357 3.326898 3.960446 14 C 3.919268 4.678850 3.855739 3.522680 4.562344 15 H 4.786734 5.634193 4.628083 4.088270 5.360376 16 H 3.665144 4.327794 3.973329 3.829026 4.789824 11 12 13 14 15 11 C 0.000000 12 H 1.083386 0.000000 13 H 1.081913 1.807532 0.000000 14 C 1.327430 2.124270 2.126254 0.000000 15 H 2.126253 3.100903 2.523989 1.081912 0.000000 16 H 2.124272 2.515238 3.100904 1.083386 1.807531 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652721 2.1179824 1.5768915 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8694211015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.717005759257E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-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=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099447 -0.000027443 -0.000102452 2 1 0.000007731 -0.000001705 -0.000006122 3 1 0.000007838 0.000003806 -0.000034040 4 6 0.000243496 0.000025327 0.000073084 5 1 0.000022029 -0.000004513 0.000032647 6 6 0.000244193 -0.000023682 0.000074003 7 1 0.000021901 0.000004849 0.000033268 8 6 0.000098803 0.000028860 -0.000102861 9 1 0.000007985 -0.000003829 -0.000034627 10 1 0.000007723 0.000001822 -0.000006018 11 6 -0.000325356 -0.000307158 0.000037120 12 1 -0.000308371 0.000201906 0.000365369 13 1 0.000252583 0.000210023 -0.000366433 14 6 -0.000327281 0.000304200 0.000037086 15 1 0.000254158 -0.000207854 -0.000365940 16 1 -0.000306879 -0.000204611 0.000365917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366433 RMS 0.000182856 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 = 0.553977927 at pt 95 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 0.811639 1.508590 0.642402 2 1 0 0.833718 2.588006 0.611910 3 1 0 0.205092 1.117570 1.447691 4 6 0 1.466987 0.740683 -0.231804 5 1 0 2.063101 1.194361 -1.029675 6 6 0 1.473827 -0.727567 -0.232130 7 1 0 2.074604 -1.175315 -1.029853 8 6 0 0.825130 -1.501940 0.641334 9 1 0 0.214482 -1.116946 1.446429 10 1 0 0.857274 -2.581089 0.610368 11 6 0 -2.181972 -0.673130 -0.424682 12 1 0 -1.496168 -1.264378 -1.017895 13 1 0 -2.855816 -1.273989 0.169858 14 6 0 -2.187566 0.654290 -0.425241 15 1 0 -2.866449 1.249950 0.168799 16 1 0 -1.506761 1.250798 -1.018944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080072 0.000000 3 H 1.081335 1.804406 0.000000 4 C 1.335440 2.127319 2.134274 0.000000 5 H 2.112046 2.479602 3.097650 1.094428 0.000000 6 C 2.490723 3.480685 2.799289 1.468265 2.162667 7 H 3.405124 4.289262 3.858837 2.162667 2.369704 8 C 3.010561 4.090060 2.810069 2.490724 3.405126 9 H 2.810071 3.847928 2.234537 2.799289 3.858837 10 H 4.090059 5.169148 3.847925 3.480685 4.289263 11 C 3.854903 4.561131 3.522848 3.918031 4.676984 12 H 3.971387 4.788058 3.827150 3.663127 4.325961 13 H 4.627772 5.359392 4.089202 4.786112 5.632706 14 C 3.296198 3.734045 3.073648 3.660688 4.327261 15 H 3.717463 3.959543 3.329783 4.381610 5.073450 16 H 2.863827 3.150500 3.005408 3.118170 3.570324 6 7 8 9 10 6 C 0.000000 7 H 1.094429 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134274 3.097650 1.081337 0.000000 10 H 2.127318 2.479601 1.080071 1.804409 0.000000 11 C 3.661271 4.328610 3.296358 3.072624 3.734789 12 H 3.118729 3.571903 2.863198 3.003490 3.150184 13 H 4.382463 5.075243 3.718012 3.328817 3.961009 14 C 3.918242 4.677510 3.855288 3.522819 4.561930 15 H 4.786368 5.633177 4.628601 4.089825 5.360779 16 H 3.662910 4.325774 3.971373 3.827133 4.788180 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 H 1.081007 1.805407 0.000000 14 C 1.327432 2.123807 2.125785 0.000000 15 H 2.125786 3.099638 2.523962 1.081007 0.000000 16 H 2.123807 2.515198 3.099637 1.082497 1.805405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654024 2.1189922 1.5774335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8834653953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.716986030423E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000087794 0.000000499 -0.000077993 2 1 0.000008097 0.000000080 -0.000005961 3 1 -0.000005661 0.000000150 -0.000016436 4 6 0.000260436 0.000001377 0.000052008 5 1 0.000035166 0.000000111 0.000014461 6 6 0.000261102 0.000000892 0.000052683 7 1 0.000035392 0.000000186 0.000014672 8 6 0.000087264 0.000000418 -0.000078207 9 1 -0.000005878 -0.000000177 -0.000016608 10 1 0.000008135 0.000000003 -0.000005896 11 6 -0.000330275 -0.000002521 0.000028978 12 1 0.000028029 0.000001340 0.000069975 13 1 -0.000083957 0.000000476 -0.000065670 14 6 -0.000329868 -0.000000505 0.000029508 15 1 -0.000083885 -0.000001264 -0.000065584 16 1 0.000028109 -0.000001065 0.000070067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330275 RMS 0.000094255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000275 Magnitude of corrector gradient = 0.0006563555 Magnitude of analytic gradient = 0.0006530182 Magnitude of difference = 0.0000091029 Angle between gradients (degrees)= 0.7412 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001217 at pt 96 Maximum DWI gradient std dev = 0.856890369 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.92990 # 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 0.815782 1.508621 0.638956 2 1 0 0.838258 2.588054 0.608773 3 1 0 0.202021 1.117637 1.438870 4 6 0 1.479078 0.740740 -0.229294 5 1 0 2.082511 1.194437 -1.021700 6 6 0 1.485953 -0.727519 -0.229585 7 1 0 2.094154 -1.175228 -1.021754 8 6 0 0.829247 -1.501927 0.637878 9 1 0 0.211279 -1.117026 1.437506 10 1 0 0.861839 -2.581090 0.607272 11 6 0 -2.197371 -0.673193 -0.423607 12 1 0 -1.484227 -1.264179 -0.985779 13 1 0 -2.898767 -1.274229 0.139669 14 6 0 -2.202944 0.654212 -0.424137 15 1 0 -2.909362 1.249785 0.138663 16 1 0 -1.494776 1.250719 -0.986771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080089 0.000000 3 H 1.081403 1.804435 0.000000 4 C 1.335463 2.127340 2.134408 0.000000 5 H 2.112130 2.479672 3.097829 1.094477 0.000000 6 C 2.490746 3.480715 2.799432 1.468275 2.162694 7 H 3.405178 4.289311 3.859024 2.162694 2.369694 8 C 3.010578 4.090094 2.810180 2.490747 3.405180 9 H 2.810183 3.848054 2.234682 2.799434 3.859024 10 H 4.090093 5.169198 3.848050 3.480715 4.289311 11 C 3.868907 4.573465 3.526043 3.943760 4.707776 12 H 3.951990 4.772445 3.794127 3.656932 4.332171 13 H 4.668128 5.394687 4.125995 4.833401 5.679457 14 C 3.312535 3.749074 3.077242 3.688189 4.360511 15 H 3.767490 4.007071 3.374716 4.433162 5.125261 16 H 2.836931 3.126864 2.963202 3.110894 3.577901 6 7 8 9 10 6 C 0.000000 7 H 1.094479 0.000000 8 C 1.335463 2.112132 0.000000 9 H 2.134409 3.097833 1.081406 0.000000 10 H 2.127339 2.479671 1.080089 1.804439 0.000000 11 C 3.688831 4.361996 3.312698 3.076089 3.749873 12 H 3.111560 3.579667 2.836361 2.961200 3.126674 13 H 4.434074 5.127180 3.768043 3.373645 4.008578 14 C 3.943982 4.708402 3.869237 3.525829 4.574262 15 H 4.833646 5.680003 4.668868 4.126401 5.396031 16 H 3.656707 4.332074 3.951914 3.793937 4.772564 11 12 13 14 15 11 C 0.000000 12 H 1.083457 0.000000 13 H 1.081887 1.807667 0.000000 14 C 1.327417 2.124199 2.126248 0.000000 15 H 2.126246 3.100871 2.524037 1.081886 0.000000 16 H 2.124201 2.514920 3.100873 1.083457 1.807666 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774882 2.0940053 1.5617585 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7407058357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.716336151800E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.93D-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=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-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 0.000102946 -0.000024761 -0.000090183 2 1 0.000007983 -0.000001517 -0.000005459 3 1 0.000008601 0.000003316 -0.000029846 4 6 0.000228349 0.000022990 0.000068083 5 1 0.000020165 -0.000004015 0.000029380 6 6 0.000229110 -0.000021530 0.000069132 7 1 0.000020027 0.000004357 0.000030079 8 6 0.000102332 0.000026253 -0.000090586 9 1 0.000008762 -0.000003347 -0.000030496 10 1 0.000007982 0.000001639 -0.000005336 11 6 -0.000315574 -0.000296156 0.000029749 12 1 -0.000316987 0.000193947 0.000334325 13 1 0.000263890 0.000203024 -0.000337108 14 6 -0.000317204 0.000293284 0.000029826 15 1 0.000265294 -0.000200585 -0.000336520 16 1 -0.000315678 -0.000196899 0.000334961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337108 RMS 0.000175778 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 = 0.000000874 at pt 26 Maximum DWI gradient std dev = 0.580699306 at pt 101 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 0.815731 1.508620 0.639064 2 1 0 0.838172 2.588055 0.608854 3 1 0 0.202471 1.117641 1.439321 4 6 0 1.478537 0.740738 -0.229511 5 1 0 2.081506 1.194435 -1.022225 6 6 0 1.485410 -0.727522 -0.229803 7 1 0 2.093141 -1.175235 -1.022284 8 6 0 0.829197 -1.501927 0.637987 9 1 0 0.211736 -1.117026 1.437962 10 1 0 0.861752 -2.581091 0.607352 11 6 0 -2.196815 -0.673191 -0.423510 12 1 0 -1.482821 -1.264158 -0.982972 13 1 0 -2.899087 -1.274216 0.137000 14 6 0 -2.202388 0.654215 -0.424040 15 1 0 -2.909682 1.249770 0.135994 16 1 0 -1.493371 1.250709 -0.983964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080090 0.000000 3 H 1.081372 1.804414 0.000000 4 C 1.335432 2.127323 2.134339 0.000000 5 H 2.112056 2.479612 3.097722 1.094444 0.000000 6 C 2.490730 3.480706 2.799381 1.468276 2.162679 7 H 3.405133 4.289278 3.858939 2.162679 2.369698 8 C 3.010578 4.090095 2.810170 2.490731 3.405136 9 H 2.810172 3.848047 2.234687 2.799382 3.858940 10 H 4.090094 5.169200 3.848044 3.480706 4.289280 11 C 3.868436 4.573035 3.526158 3.942721 4.706434 12 H 3.950017 4.770792 3.792186 3.654716 4.330201 13 H 4.668631 5.395080 4.127552 4.833008 5.678411 14 C 3.311984 3.748548 3.077374 3.687077 4.359061 15 H 3.768127 4.007619 3.376628 4.432739 5.124109 16 H 2.834199 3.124364 2.960726 3.108296 3.575524 6 7 8 9 10 6 C 0.000000 7 H 1.094445 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134338 3.097722 1.081373 0.000000 10 H 2.127322 2.479610 1.080090 1.804417 0.000000 11 C 3.687717 4.360540 3.312149 3.076229 3.749345 12 H 3.108960 3.577284 2.833631 2.958731 3.124174 13 H 4.433648 5.126020 3.768679 3.375564 4.009122 14 C 3.942941 4.707054 3.868767 3.525953 4.573831 15 H 4.833252 5.678952 4.669374 4.127965 5.396424 16 H 3.654489 4.330097 3.949943 3.792003 4.770910 11 12 13 14 15 11 C 0.000000 12 H 1.082602 0.000000 13 H 1.081013 1.805616 0.000000 14 C 1.327418 2.123755 2.125794 0.000000 15 H 2.125795 3.099653 2.524008 1.081013 0.000000 16 H 2.123755 2.514889 3.099653 1.082601 1.805615 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0776084 2.0950144 1.5623030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7546318485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.716317968111E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092854 0.000000596 -0.000067100 2 1 0.000008354 0.000000086 -0.000005204 3 1 -0.000003429 0.000000178 -0.000014306 4 6 0.000244089 0.000001303 0.000048940 5 1 0.000032049 0.000000101 0.000013049 6 6 0.000244855 0.000000812 0.000049721 7 1 0.000032304 0.000000167 0.000013288 8 6 0.000092318 0.000000376 -0.000067290 9 1 -0.000003667 -0.000000184 -0.000014497 10 1 0.000008405 0.000000001 -0.000005123 11 6 -0.000320159 -0.000002653 0.000020934 12 1 0.000020263 0.000001342 0.000065618 13 1 -0.000074503 0.000000646 -0.000062764 14 6 -0.000319673 -0.000000284 0.000021645 15 1 -0.000074416 -0.000001348 -0.000062650 16 1 0.000020357 -0.000001138 0.000065739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320159 RMS 0.000089866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000283 Magnitude of corrector gradient = 0.0006258830 Magnitude of analytic gradient = 0.0006226130 Magnitude of difference = 0.0000093368 Angle between gradients (degrees)= 0.8027 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001176 at pt 96 Maximum DWI gradient std dev = 0.873206694 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 10.19104 # 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 0.820499 1.508655 0.635968 2 1 0 0.843267 2.588106 0.606002 3 1 0 0.200656 1.117722 1.431239 4 6 0 1.490665 0.740796 -0.226990 5 1 0 2.100362 1.194511 -1.014593 6 6 0 1.497582 -0.727475 -0.227239 7 1 0 2.112170 -1.175155 -1.014496 8 6 0 0.833936 -1.501911 0.634881 9 1 0 0.209761 -1.117107 1.429756 10 1 0 0.866882 -2.581090 0.604553 11 6 0 -2.212877 -0.673258 -0.422799 12 1 0 -1.474224 -1.263994 -0.951343 13 1 0 -2.940033 -1.274439 0.106520 14 6 0 -2.218424 0.654134 -0.423290 15 1 0 -2.950579 1.249606 0.105589 16 1 0 -1.484721 1.250635 -0.952258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081429 1.804437 0.000000 4 C 1.335450 2.127336 2.134460 0.000000 5 H 2.112129 2.479662 3.097882 1.094488 0.000000 6 C 2.490751 3.480732 2.799521 1.468287 2.162706 7 H 3.405184 4.289319 3.859117 2.162706 2.369695 8 C 3.010596 4.090130 2.810286 2.490753 3.405185 9 H 2.810289 3.848183 2.234849 2.799523 3.859118 10 H 4.090128 5.169250 3.848178 3.480732 4.289320 11 C 3.883697 4.586387 3.531319 3.969146 4.737385 12 H 3.933560 4.757601 3.762246 3.651635 4.338884 13 H 4.708240 5.429742 4.164282 4.878882 5.723477 14 C 3.329758 3.764790 3.083203 3.715291 4.392443 15 H 3.816993 4.054043 3.421260 4.482649 5.173958 16 H 2.811240 3.104277 2.922194 3.104653 3.586064 6 7 8 9 10 6 C 0.000000 7 H 1.094490 0.000000 8 C 1.335451 2.112130 0.000000 9 H 2.134462 3.097885 1.081432 0.000000 10 H 2.127334 2.479661 1.080107 1.804442 0.000000 11 C 3.716005 4.394092 3.329929 3.081906 3.765660 12 H 3.105448 3.588050 2.810750 2.920106 3.104244 13 H 4.483636 5.176031 3.817558 3.420075 4.055610 14 C 3.969380 4.738129 3.883962 3.530886 4.587183 15 H 4.879114 5.724114 4.708879 4.164432 5.431040 16 H 3.651397 4.338888 3.933406 3.761843 4.757710 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807701 0.000000 14 C 1.327403 2.124121 2.126220 0.000000 15 H 2.126218 3.100793 2.524067 1.081827 0.000000 16 H 2.124123 2.514651 3.100797 1.083485 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): 4.0891282 2.0692617 1.5462759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6035507325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.715714840730E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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 0.000107090 -0.000021089 -0.000074514 2 1 0.000008341 -0.000001290 -0.000004575 3 1 0.000009148 0.000002714 -0.000024766 4 6 0.000212030 0.000019704 0.000061491 5 1 0.000018426 -0.000003357 0.000025185 6 6 0.000212874 -0.000018450 0.000062712 7 1 0.000018285 0.000003711 0.000025982 8 6 0.000106471 0.000022682 -0.000074949 9 1 0.000009316 -0.000002760 -0.000025503 10 1 0.000008347 0.000001420 -0.000004429 11 6 -0.000305338 -0.000273981 0.000019938 12 1 -0.000310205 0.000178715 0.000292795 13 1 0.000259893 0.000188118 -0.000296841 14 6 -0.000306577 0.000271182 0.000020146 15 1 0.000261046 -0.000185525 -0.000296172 16 1 -0.000309149 -0.000181795 0.000293500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310205 RMS 0.000163548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.588167808 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 0.820438 1.508655 0.636062 2 1 0 0.843173 2.588108 0.606067 3 1 0 0.201061 1.117728 1.431662 4 6 0 1.490152 0.740794 -0.227204 5 1 0 2.099419 1.194508 -1.015101 6 6 0 1.497066 -0.727477 -0.227455 7 1 0 2.111218 -1.175160 -1.015009 8 6 0 0.833876 -1.501912 0.634975 9 1 0 0.210175 -1.117110 1.430185 10 1 0 0.866785 -2.581093 0.604616 11 6 0 -2.212337 -0.673256 -0.422690 12 1 0 -1.472872 -1.263978 -0.948492 13 1 0 -2.940331 -1.274426 0.103828 14 6 0 -2.217884 0.654137 -0.423181 15 1 0 -2.950877 1.249592 0.102897 16 1 0 -1.483370 1.250629 -0.949406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080109 0.000000 3 H 1.081402 1.804420 0.000000 4 C 1.335424 2.127320 2.134402 0.000000 5 H 2.112065 2.479609 3.097791 1.094461 0.000000 6 C 2.490738 3.480724 2.799479 1.468288 2.162694 7 H 3.405146 4.289291 3.859047 2.162693 2.369698 8 C 3.010598 4.090133 2.810282 2.490740 3.405148 9 H 2.810284 3.848181 2.234858 2.799480 3.859047 10 H 4.090131 5.169255 3.848177 3.480725 4.289293 11 C 3.883222 4.585954 3.531393 3.968145 4.736109 12 H 3.931612 4.755973 3.760281 3.649504 4.337033 13 H 4.708736 5.430130 4.165800 4.878512 5.722475 14 C 3.329204 3.764261 3.083287 3.714222 4.391068 15 H 3.817616 4.054580 3.423116 4.482252 5.172856 16 H 2.808525 3.101797 2.919667 3.102151 3.583830 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134402 3.097791 1.081404 0.000000 10 H 2.127319 2.479607 1.080109 1.804424 0.000000 11 C 3.714933 4.392708 3.329376 3.081999 3.765128 12 H 3.102944 3.585808 2.808037 2.917588 3.101763 13 H 4.483235 5.174921 3.818182 3.421938 4.056143 14 C 3.968377 4.736846 3.883489 3.530970 4.586748 15 H 4.878743 5.723106 4.709378 4.165960 5.431428 16 H 3.649262 4.337029 3.931460 3.759885 4.756081 11 12 13 14 15 11 C 0.000000 12 H 1.082695 0.000000 13 H 1.081019 1.805803 0.000000 14 C 1.327404 2.123713 2.125799 0.000000 15 H 2.125800 3.099669 2.524040 1.081020 0.000000 16 H 2.123713 2.514630 3.099668 1.082694 1.805802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0892511 2.0702252 1.5467959 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6168261826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.715699374587E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000099110 0.000000625 -0.000053808 2 1 0.000008719 0.000000085 -0.000004236 3 1 -0.000000919 0.000000187 -0.000011766 4 6 0.000225816 0.000001199 0.000045043 5 1 0.000028557 0.000000095 0.000011328 6 6 0.000226715 0.000000751 0.000045961 7 1 0.000028855 0.000000141 0.000011608 8 6 0.000098516 0.000000418 -0.000054004 9 1 -0.000001193 -0.000000166 -0.000011986 10 1 0.000008781 0.000000006 -0.000004138 11 6 -0.000309447 -0.000002697 0.000011208 12 1 0.000012373 0.000001264 0.000058923 13 1 -0.000064783 0.000000741 -0.000057723 14 6 -0.000308893 -0.000000159 0.000012096 15 1 -0.000064683 -0.000001353 -0.000057580 16 1 0.000012477 -0.000001136 0.000059072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309447 RMS 0.000085149 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 = 0.0005927084 Magnitude of analytic gradient = 0.0005899280 Magnitude of difference = 0.0000087758 Angle between gradients (degrees)= 0.8065 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001015 at pt 96 Maximum DWI gradient std dev = 0.868814801 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.45211 # 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 0.825964 1.508690 0.633439 2 1 0 0.848949 2.588160 0.603621 3 1 0 0.200785 1.117819 1.424578 4 6 0 1.502271 0.740852 -0.224713 5 1 0 2.117513 1.194584 -1.007995 6 6 0 1.509241 -0.727431 -0.224907 7 1 0 2.129537 -1.175089 -1.007702 8 6 0 0.839365 -1.501889 0.632340 9 1 0 0.209692 -1.117183 1.422940 10 1 0 0.872607 -2.581083 0.602241 11 6 0 -2.229150 -0.673327 -0.422434 12 1 0 -1.467828 -1.263854 -0.918016 13 1 0 -2.979225 -1.274630 0.073568 14 6 0 -2.234665 0.654052 -0.422873 15 1 0 -2.989710 1.249427 0.072735 16 1 0 -1.478262 1.250561 -0.918827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080126 0.000000 3 H 1.081447 1.804436 0.000000 4 C 1.335437 2.127325 2.134508 0.000000 5 H 2.112124 2.479640 3.097926 1.094499 0.000000 6 C 2.490755 3.480745 2.799607 1.468299 2.162721 7 H 3.405189 4.289325 3.859208 2.162721 2.369703 8 C 3.010609 4.090161 2.810390 2.490757 3.405191 9 H 2.810393 3.848311 2.235020 2.799610 3.859209 10 H 4.090158 5.169298 3.848306 3.480745 4.289326 11 C 3.899973 4.600520 3.538961 3.995310 4.767123 12 H 3.918609 4.745614 3.734217 3.649795 4.348182 13 H 4.747609 5.464158 4.202560 4.922900 5.765721 14 C 3.348678 3.781949 3.091855 3.743193 4.424477 15 H 3.865355 4.099921 3.467573 4.530454 5.220605 16 H 2.790272 3.085925 2.885891 3.102446 3.597316 6 7 8 9 10 6 C 0.000000 7 H 1.094501 0.000000 8 C 1.335437 2.112127 0.000000 9 H 2.134511 3.097931 1.081450 0.000000 10 H 2.127324 2.479639 1.080126 1.804441 0.000000 11 C 3.743998 4.426337 3.348858 3.090366 3.782908 12 H 3.103400 3.599577 2.789875 2.883688 3.086083 13 H 4.531539 5.222882 3.865941 3.466235 4.101577 14 C 3.995563 4.768022 3.900156 3.538245 4.601315 15 H 4.923121 5.766481 4.748127 4.202388 5.465408 16 H 3.649541 4.348320 3.918353 3.733533 4.745707 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 H 1.081755 1.807671 0.000000 14 C 1.327391 2.124046 2.126180 0.000000 15 H 2.126177 3.100693 2.524079 1.081754 0.000000 16 H 2.124049 2.514437 3.100698 1.083485 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): 4.0999089 2.0435989 1.5303873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4555078532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000409 -0.000002 -0.000056 Rot= 1.000000 -0.000001 0.000269 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) = 0.715146776780E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 0.000109585 -0.000016849 -0.000057696 2 1 0.000008599 -0.000001041 -0.000003613 3 1 0.000009303 0.000002077 -0.000019411 4 6 0.000194273 0.000015858 0.000053596 5 1 0.000016794 -0.000002619 0.000020505 6 6 0.000195243 -0.000014847 0.000055064 7 1 0.000016658 0.000002997 0.000021444 8 6 0.000108904 0.000018563 -0.000058229 9 1 0.000009470 -0.000002145 -0.000020278 10 1 0.000008615 0.000001180 -0.000003439 11 6 -0.000291882 -0.000246564 0.000009801 12 1 -0.000293074 0.000160261 0.000248998 13 1 0.000245822 0.000169375 -0.000253694 14 6 -0.000292688 0.000243850 0.000010152 15 1 0.000246680 -0.000166709 -0.000252959 16 1 -0.000292304 -0.000163387 0.000249759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293074 RMS 0.000148715 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 = 0.000000672 at pt 128 Maximum DWI gradient std dev = 0.573462317 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 0.825895 1.508692 0.633514 2 1 0 0.848850 2.588163 0.603665 3 1 0 0.201128 1.117827 1.424951 4 6 0 1.501807 0.740850 -0.224913 5 1 0 2.116675 1.194581 -1.008460 6 6 0 1.508775 -0.727433 -0.225109 7 1 0 2.128687 -1.175093 -1.008174 8 6 0 0.839298 -1.501891 0.632415 9 1 0 0.210044 -1.117188 1.423320 10 1 0 0.872506 -2.581087 0.602283 11 6 0 -2.228649 -0.673325 -0.422318 12 1 0 -1.466575 -1.263843 -0.915198 13 1 0 -2.979501 -1.274618 0.070925 14 6 0 -2.234164 0.654055 -0.422757 15 1 0 -2.989986 1.249415 0.070093 16 1 0 -1.477010 1.250559 -0.916010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080128 0.000000 3 H 1.081427 1.804423 0.000000 4 C 1.335415 2.127313 2.134463 0.000000 5 H 2.112074 2.479596 3.097855 1.094477 0.000000 6 C 2.490745 3.480739 2.799576 1.468300 2.162711 7 H 3.405159 4.289301 3.859153 2.162710 2.369705 8 C 3.010613 4.090166 2.810391 2.490747 3.405162 9 H 2.810393 3.848315 2.235033 2.799577 3.859154 10 H 4.090164 5.169304 3.848311 3.480739 4.289303 11 C 3.899515 4.600103 3.538989 3.994392 4.765971 12 H 3.916744 4.744058 3.732276 3.647820 4.346519 13 H 4.748090 5.464536 4.203995 4.922576 5.764809 14 C 3.348145 3.781440 3.091885 3.742213 4.423236 15 H 3.865956 4.100440 3.469317 4.530108 5.219604 16 H 2.787656 3.083540 2.883377 3.100124 3.595309 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335415 2.112073 0.000000 9 H 2.134463 3.097855 1.081429 0.000000 10 H 2.127311 2.479593 1.080127 1.804427 0.000000 11 C 3.743015 4.425085 3.348325 3.090407 3.782397 12 H 3.101076 3.597560 2.787262 2.881185 3.083696 13 H 4.531189 5.221872 3.866542 3.467989 4.102092 14 C 3.994643 4.766862 3.899700 3.538284 4.600897 15 H 4.922797 5.765563 4.748611 4.203834 5.465786 16 H 3.647562 4.346646 3.916489 3.731600 4.744149 11 12 13 14 15 11 C 0.000000 12 H 1.082774 0.000000 13 H 1.081027 1.805962 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099685 2.524055 1.081028 0.000000 16 H 2.123682 2.514424 3.099684 1.082774 1.805962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1000393 2.0444775 1.5308604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4677137195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.715134260861E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000103958 0.000000600 -0.000040118 2 1 0.000008983 0.000000079 -0.000003213 3 1 0.000001462 0.000000178 -0.000009138 4 6 0.000205577 0.000001075 0.000040299 5 1 0.000024880 0.000000089 0.000009454 6 6 0.000206676 0.000000698 0.000041412 7 1 0.000025246 0.000000113 0.000009794 8 6 0.000103228 0.000000512 -0.000040368 9 1 0.000001124 -0.000000133 -0.000009407 10 1 0.000009059 0.000000017 -0.000003095 11 6 -0.000295508 -0.000002620 0.000001813 12 1 0.000005646 0.000001118 0.000051314 13 1 -0.000055652 0.000000744 -0.000051641 14 6 -0.000294895 -0.000000140 0.000002872 15 1 -0.000055544 -0.000001270 -0.000051470 16 1 0.000005759 -0.000001059 0.000051490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295508 RMS 0.000079841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005552392 Magnitude of analytic gradient = 0.0005531534 Magnitude of difference = 0.0000076745 Angle between gradients (degrees)= 0.7636 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000829 at pt 120 Maximum DWI gradient std dev = 0.854781948 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.71318 # 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 0.832195 1.508725 0.631427 2 1 0 0.855322 2.588213 0.601686 3 1 0 0.202495 1.117921 1.419019 4 6 0 1.513826 0.740908 -0.222501 5 1 0 2.133818 1.194657 -1.002033 6 6 0 1.520872 -0.727387 -0.222620 7 1 0 2.146141 -1.175032 -1.001469 8 6 0 0.845546 -1.501857 0.630309 9 1 0 0.211123 -1.117245 1.417165 10 1 0 0.879040 -2.581067 0.600399 11 6 0 -2.246148 -0.673402 -0.422536 12 1 0 -1.464810 -1.263758 -0.886108 13 1 0 -3.016472 -1.274806 0.041100 14 6 0 -2.251624 0.653967 -0.422907 15 1 0 -3.026883 1.249250 0.040396 16 1 0 -1.475167 1.250494 -0.886788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080145 0.000000 3 H 1.081458 1.804432 0.000000 4 C 1.335423 2.127310 2.134552 0.000000 5 H 2.112120 2.479610 3.097965 1.094508 0.000000 6 C 2.490756 3.480752 2.799689 1.468312 2.162738 7 H 3.405195 4.289328 3.859294 2.162739 2.369721 8 C 3.010612 4.090181 2.810483 2.490758 3.405197 9 H 2.810487 3.848430 2.235183 2.799691 3.859295 10 H 4.090178 5.169334 3.848424 3.480752 4.289329 11 C 3.917744 4.615872 3.549087 4.022150 4.796828 12 H 3.907149 4.736478 3.710244 3.651209 4.359744 13 H 4.786311 5.497995 4.240937 4.965499 5.806191 14 C 3.369298 3.800553 3.103328 3.771781 4.456437 15 H 3.912688 4.144801 3.513791 4.576632 5.265213 16 H 2.774091 3.071844 2.854623 3.104035 3.611256 6 7 8 9 10 6 C 0.000000 7 H 1.094510 0.000000 8 C 1.335424 2.112122 0.000000 9 H 2.134555 3.097971 1.081462 0.000000 10 H 2.127308 2.479608 1.080144 1.804438 0.000000 11 C 3.772707 4.458587 3.369479 3.101561 3.801629 12 H 3.105190 3.613882 2.773798 2.852242 3.072236 13 H 4.577849 5.267777 3.913298 3.512229 4.146583 14 C 4.022434 4.797948 3.917818 3.547982 4.616672 15 H 4.965716 5.807133 4.786678 4.240339 5.499197 16 H 3.650942 4.360069 3.906754 3.709173 4.736547 11 12 13 14 15 11 C 0.000000 12 H 1.083471 0.000000 13 H 1.081685 1.807621 0.000000 14 C 1.327381 2.123983 2.126137 0.000000 15 H 2.126134 3.100596 2.524077 1.081683 0.000000 16 H 2.123987 2.514274 3.100602 1.083473 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096736 2.0171409 1.5141681 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2966192457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000407 -0.000002 -0.000057 Rot= 1.000000 -0.000001 0.000243 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) = 0.714633138113E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000109115 -0.000012592 -0.000041819 2 1 0.000008625 -0.000000794 -0.000002706 3 1 0.000009080 0.000001482 -0.000014355 4 6 0.000175159 0.000011970 0.000045003 5 1 0.000015186 -0.000001898 0.000015862 6 6 0.000176351 -0.000011261 0.000046854 7 1 0.000015062 0.000002314 0.000017018 8 6 0.000108293 0.000014457 -0.000042546 9 1 0.000009239 -0.000001585 -0.000015424 10 1 0.000008654 0.000000943 -0.000002493 11 6 -0.000273924 -0.000219901 0.000001115 12 1 -0.000272436 0.000142540 0.000209436 13 1 0.000228643 0.000151017 -0.000214313 14 6 -0.000274273 0.000217298 0.000001620 15 1 0.000229192 -0.000148290 -0.000213513 16 1 -0.000271965 -0.000145701 0.000210259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274273 RMS 0.000133883 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 = 0.000000511 at pt 128 Maximum DWI gradient std dev = 0.547697719 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 0.832123 1.508728 0.631483 2 1 0 0.855222 2.588216 0.601713 3 1 0 0.202776 1.117930 1.419340 4 6 0 1.513418 0.740907 -0.222683 5 1 0 2.133090 1.194654 -1.002447 6 6 0 1.520461 -0.727389 -0.222805 7 1 0 2.145400 -1.175035 -1.001892 8 6 0 0.845476 -1.501860 0.630367 9 1 0 0.211416 -1.117252 1.417494 10 1 0 0.878938 -2.581072 0.600423 11 6 0 -2.245695 -0.673400 -0.422419 12 1 0 -1.463685 -1.263751 -0.883380 13 1 0 -3.016714 -1.274795 0.038553 14 6 0 -2.251171 0.653969 -0.422790 15 1 0 -3.027125 1.249240 0.037849 16 1 0 -1.474043 1.250494 -0.884059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080146 0.000000 3 H 1.081444 1.804423 0.000000 4 C 1.335407 2.127300 2.134519 0.000000 5 H 2.112081 2.479576 3.097912 1.094492 0.000000 6 C 2.490750 3.480748 2.799667 1.468312 2.162731 7 H 3.405172 4.289309 3.859255 2.162730 2.369721 8 C 3.010618 4.090189 2.810488 2.490752 3.405176 9 H 2.810491 3.848439 2.235199 2.799668 3.859256 10 H 4.090186 5.169343 3.848433 3.480748 4.289312 11 C 3.917316 4.615483 3.549078 4.021330 4.795813 12 H 3.905405 4.735028 3.708371 3.649427 4.358294 13 H 4.786764 5.498354 4.242266 4.965218 5.805372 14 C 3.368799 3.800079 3.103314 3.770906 4.455344 15 H 3.913251 4.145289 3.515397 4.576332 5.264316 16 H 2.771634 3.069609 2.852182 3.101938 3.609507 6 7 8 9 10 6 C 0.000000 7 H 1.094493 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134519 3.097913 1.081446 0.000000 10 H 2.127298 2.479573 1.080145 1.804428 0.000000 11 C 3.771829 4.457482 3.368982 3.101561 3.801151 12 H 3.103090 3.612120 2.771344 2.849815 3.069998 13 H 4.577544 5.266868 3.913861 3.513847 4.147066 14 C 4.021610 4.796922 3.917392 3.547986 4.616280 15 H 4.965434 5.806306 4.787136 4.241680 5.499555 16 H 3.649155 4.358606 3.905011 3.707309 4.735093 11 12 13 14 15 11 C 0.000000 12 H 1.082839 0.000000 13 H 1.081036 1.806095 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099699 2.524056 1.081037 0.000000 16 H 2.123660 2.514267 3.099699 1.082839 1.806096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1098073 2.0179213 1.5145873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3076171858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.714623112348E-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 0.000105765 0.000000552 -0.000027636 2 1 0.000009010 0.000000070 -0.000002272 3 1 0.000003436 0.000000163 -0.000006686 4 6 0.000183844 0.000000947 0.000034904 5 1 0.000021211 0.000000082 0.000007581 6 6 0.000185259 0.000000641 0.000036312 7 1 0.000021683 0.000000086 0.000008014 8 6 0.000104799 0.000000614 -0.000028008 9 1 0.000002995 -0.000000094 -0.000007035 10 1 0.000009105 0.000000029 -0.000002127 11 6 -0.000277159 -0.000002466 -0.000005821 12 1 0.000000693 0.000000954 0.000044081 13 1 -0.000047547 0.000000692 -0.000045608 14 6 -0.000276479 -0.000000175 -0.000004580 15 1 -0.000047429 -0.000001141 -0.000045407 16 1 0.000000815 -0.000000951 0.000044287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277159 RMS 0.000073822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000163 Magnitude of corrector gradient = 0.0005129127 Magnitude of analytic gradient = 0.0005114547 Magnitude of difference = 0.0000064940 Angle between gradients (degrees)= 0.7079 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000686 at pt 128 Maximum DWI gradient std dev = 0.848676335 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 10.97428 # 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 0.839138 1.508761 0.629941 2 1 0 0.862324 2.588265 0.600206 3 1 0 0.205761 1.118028 1.414622 4 6 0 1.525233 0.740963 -0.220401 5 1 0 2.149138 1.194727 -0.996809 6 6 0 1.532390 -0.727343 -0.220412 7 1 0 2.161905 -1.174985 -0.995849 8 6 0 0.852412 -1.501814 0.628791 9 1 0 0.213974 -1.117290 1.412444 10 1 0 0.886130 -2.581039 0.599047 11 6 0 -2.263728 -0.673483 -0.423080 12 1 0 -1.464638 -1.263701 -0.855502 13 1 0 -3.052014 -1.274969 0.009064 14 6 0 -2.269154 0.653878 -0.423361 15 1 0 -3.062331 1.249077 0.008530 16 1 0 -1.474899 1.250430 -0.856008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080162 0.000000 3 H 1.081464 1.804424 0.000000 4 C 1.335410 2.127291 2.134593 0.000000 5 H 2.112116 2.479575 3.097999 1.094518 0.000000 6 C 2.490755 3.480755 2.799764 1.468324 2.162758 7 H 3.405201 4.289329 3.859375 2.162759 2.369746 8 C 3.010604 4.090190 2.810562 2.490756 3.405204 9 H 2.810567 3.848535 2.235334 2.799766 3.859377 10 H 4.090187 5.169359 3.848528 3.480754 4.289331 11 C 3.936854 4.632312 3.561606 4.049440 4.826258 12 H 3.898778 4.729849 3.690031 3.655319 4.373010 13 H 4.824490 5.531371 4.279618 5.006778 5.844926 14 C 3.391423 3.820432 3.117503 3.800809 4.488058 15 H 3.959173 4.188846 3.560154 4.621292 5.307832 16 H 2.762164 3.061531 2.828058 3.108753 3.627200 6 7 8 9 10 6 C 0.000000 7 H 1.094520 0.000000 8 C 1.335411 2.112119 0.000000 9 H 2.134596 3.098006 1.081469 0.000000 10 H 2.127289 2.479574 1.080162 1.804431 0.000000 11 C 3.801906 4.490634 3.391591 3.115304 3.821664 12 H 3.110176 3.630342 2.761982 2.825377 3.062222 13 H 4.622696 5.310819 3.959806 3.558232 4.190809 14 C 4.049777 4.827708 3.936776 3.559935 4.633123 15 H 5.007007 5.846152 4.824659 4.278416 5.532526 16 H 3.655046 4.373618 3.898186 3.688396 4.729884 11 12 13 14 15 11 C 0.000000 12 H 1.083462 0.000000 13 H 1.081632 1.807585 0.000000 14 C 1.327372 2.123935 2.126102 0.000000 15 H 2.126098 3.100520 2.524067 1.081629 0.000000 16 H 2.123939 2.514151 3.100529 1.083466 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183839 1.9901750 1.4977673 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1286893992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000401 -0.000002 -0.000055 Rot= 1.000000 -0.000001 0.000219 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) = 0.714172871286E-01 A.U. after 11 cycles NFock= 10 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=1.53D-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 0.000105500 -0.000008702 -0.000028074 2 1 0.000008382 -0.000000564 -0.000001932 3 1 0.000008584 0.000000969 -0.000009906 4 6 0.000155081 0.000008413 0.000036291 5 1 0.000013539 -0.000001254 0.000011596 6 6 0.000156658 -0.000008075 0.000038733 7 1 0.000013445 0.000001730 0.000013079 8 6 0.000104427 0.000010765 -0.000029123 9 1 0.000008718 -0.000001124 -0.000011277 10 1 0.000008433 0.000000725 -0.000001663 11 6 -0.000251794 -0.000198539 -0.000005272 12 1 -0.000254644 0.000128441 0.000177593 13 1 0.000214787 0.000136308 -0.000182436 14 6 -0.000251621 0.000196069 -0.000004584 15 1 0.000215004 -0.000133434 -0.000181543 16 1 -0.000254499 -0.000131730 0.000178517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254644 RMS 0.000121028 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 = 0.580348808 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 0.839064 1.508765 0.629985 2 1 0 0.862227 2.588269 0.600221 3 1 0 0.205993 1.118039 1.414902 4 6 0 1.524871 0.740962 -0.220568 5 1 0 2.148500 1.194724 -0.997183 6 6 0 1.532023 -0.727345 -0.220582 7 1 0 2.161250 -1.174987 -0.996234 8 6 0 0.852341 -1.501819 0.628837 9 1 0 0.214222 -1.117298 1.412735 10 1 0 0.886029 -2.581045 0.599060 11 6 0 -2.263315 -0.673481 -0.422965 12 1 0 -1.463637 -1.263697 -0.852865 13 1 0 -3.052210 -1.274958 0.006608 14 6 0 -2.268742 0.653880 -0.423246 15 1 0 -3.062527 1.249069 0.006074 16 1 0 -1.473899 1.250431 -0.853371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080163 0.000000 3 H 1.081454 1.804419 0.000000 4 C 1.335399 2.127284 2.134570 0.000000 5 H 2.112089 2.479550 3.097963 1.094507 0.000000 6 C 2.490751 3.480753 2.799751 1.468324 2.162753 7 H 3.405185 4.289315 3.859349 2.162752 2.369746 8 C 3.010613 4.090200 2.810572 2.490753 3.405189 9 H 2.810575 3.848548 2.235353 2.799752 3.859351 10 H 4.090196 5.169369 3.848541 3.480752 4.289319 11 C 3.936453 4.631948 3.561570 4.048700 4.825354 12 H 3.897156 4.728504 3.688238 3.653715 4.371750 13 H 4.824907 5.531701 4.280842 5.006517 5.844169 14 C 3.390956 3.819989 3.117458 3.800021 4.487087 15 H 3.959688 4.189292 3.561627 4.621013 5.307004 16 H 2.759870 3.059449 2.825708 3.106867 3.625681 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134570 3.097964 1.081457 0.000000 10 H 2.127281 2.479546 1.080163 1.804424 0.000000 11 C 3.801113 4.489646 3.391127 3.115278 3.821218 12 H 3.108286 3.628805 2.759692 2.823046 3.060135 13 H 4.622412 5.309976 3.960322 3.559723 4.191251 14 C 4.049033 4.826789 3.936378 3.559917 4.632756 15 H 5.006744 5.845384 4.825082 4.279658 5.532857 16 H 3.653435 4.372341 3.896564 3.686615 4.728533 11 12 13 14 15 11 C 0.000000 12 H 1.082891 0.000000 13 H 1.081046 1.806207 0.000000 14 C 1.327372 2.123645 2.125797 0.000000 15 H 2.125797 3.099713 2.524049 1.081047 0.000000 16 H 2.123644 2.514149 3.099712 1.082892 1.806208 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1185134 1.9908726 1.4981422 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1386515541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.714164590248E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104199 0.000000517 -0.000017109 2 1 0.000008765 0.000000063 -0.000001485 3 1 0.000004921 0.000000150 -0.000004530 4 6 0.000161318 0.000000821 0.000029128 5 1 0.000017673 0.000000072 0.000005799 6 6 0.000163239 0.000000580 0.000030999 7 1 0.000018317 0.000000063 0.000006381 8 6 0.000102863 0.000000690 -0.000017691 9 1 0.000004316 -0.000000061 -0.000005009 10 1 0.000008892 0.000000038 -0.000001300 11 6 -0.000254756 -0.000002313 -0.000011219 12 1 -0.000002555 0.000000819 0.000037902 13 1 -0.000040478 0.000000643 -0.000040257 14 6 -0.000253957 -0.000000197 -0.000009740 15 1 -0.000040341 -0.000001023 -0.000040016 16 1 -0.000002414 -0.000000863 0.000038147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254756 RMS 0.000067162 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 = 0.0004663367 Magnitude of analytic gradient = 0.0004653085 Magnitude of difference = 0.0000055956 Angle between gradients (degrees)= 0.6765 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000532 at pt 128 Maximum DWI gradient std dev = 0.860751426 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 11.23545 # 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 0.846715 1.508799 0.628972 2 1 0 0.869865 2.588318 0.599155 3 1 0 0.210544 1.118144 1.411429 4 6 0 1.536386 0.741018 -0.218468 5 1 0 2.163326 1.194793 -0.992434 6 6 0 1.543718 -0.727299 -0.218312 7 1 0 2.176792 -1.174947 -0.990856 8 6 0 0.859867 -1.501761 0.627767 9 1 0 0.218100 -1.117317 1.408737 10 1 0 0.893808 -2.581001 0.598189 11 6 0 -2.281721 -0.673571 -0.424018 12 1 0 -1.466717 -1.263677 -0.825812 13 1 0 -3.086117 -1.275121 -0.022840 14 6 0 -2.287079 0.653784 -0.424176 15 1 0 -3.096305 1.248909 -0.023141 16 1 0 -1.476846 1.250360 -0.826078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 H 1.081463 1.804412 0.000000 4 C 1.335399 2.127270 2.134630 0.000000 5 H 2.112113 2.479538 3.098030 1.094527 0.000000 6 C 2.490751 3.480754 2.799833 1.468335 2.162780 7 H 3.405208 4.289330 3.859452 2.162781 2.369779 8 C 3.010589 4.090191 2.810631 2.490752 3.405211 9 H 2.810636 3.848630 2.235475 2.799836 3.859454 10 H 4.090187 5.169374 3.848620 3.480753 4.289333 11 C 3.957100 4.649656 3.576380 4.076917 4.855133 12 H 3.892942 4.725253 3.673081 3.661461 4.387374 13 H 4.862329 5.564426 4.318891 5.046842 5.881941 14 C 3.414797 3.841345 3.134198 3.829988 4.519039 15 H 4.005022 4.232230 3.606985 4.664540 5.348474 16 H 2.753707 3.054255 2.805567 3.115797 3.644395 6 7 8 9 10 6 C 0.000000 7 H 1.094530 0.000000 8 C 1.335399 2.112117 0.000000 9 H 2.134635 3.098039 1.081470 0.000000 10 H 2.127267 2.479536 1.080178 1.804422 0.000000 11 C 3.831343 4.522281 3.414927 3.131294 3.842809 12 H 3.117608 3.648325 2.753647 2.802363 3.055356 13 H 4.666229 5.352130 4.005676 3.604464 4.234478 14 C 4.077349 4.857111 3.956795 3.573834 4.650495 15 H 5.047109 5.883630 4.862218 4.316779 5.565543 16 H 3.661192 4.388433 3.892052 3.670577 4.725237 11 12 13 14 15 11 C 0.000000 12 H 1.083464 0.000000 13 H 1.081600 1.807581 0.000000 14 C 1.327365 2.123902 2.126078 0.000000 15 H 2.126071 3.100472 2.524051 1.081596 0.000000 16 H 2.123908 2.514058 3.100484 1.083469 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): 4.1260615 1.9630192 1.4813451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9541606846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.chk" B after Tr= -0.000393 -0.000002 -0.000052 Rot= 1.000000 0.000000 0.000198 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) = 0.713764072707E-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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099312 -0.000005321 -0.000016703 2 1 0.000007901 -0.000000363 -0.000001317 3 1 0.000007935 0.000000547 -0.000006115 4 6 0.000134516 0.000005328 0.000027783 5 1 0.000011823 -0.000000706 0.000007811 6 6 0.000136776 -0.000005443 0.000031162 7 1 0.000011811 0.000001272 0.000009789 8 6 0.000097813 0.000007658 -0.000018256 9 1 0.000008001 -0.000000768 -0.000007933 10 1 0.000007993 0.000000538 -0.000000960 11 6 -0.000226733 -0.000184155 -0.000009402 12 1 -0.000242952 0.000118924 0.000153612 13 1 0.000207537 0.000126515 -0.000158400 14 6 -0.000225833 0.000181820 -0.000008459 15 1 0.000207335 -0.000123278 -0.000157336 16 1 -0.000243234 -0.000122568 0.000154725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243234 RMS 0.000110968 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 = 0.575465754 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 0.846638 1.508803 0.629009 2 1 0 0.869768 2.588323 0.599165 3 1 0 0.210740 1.118155 1.411684 4 6 0 1.536050 0.741016 -0.218626 5 1 0 2.162743 1.194790 -0.992783 6 6 0 1.543375 -0.727301 -0.218474 7 1 0 2.176184 -1.174948 -0.991223 8 6 0 0.859794 -1.501766 0.627806 9 1 0 0.218321 -1.117327 1.409009 10 1 0 0.893706 -2.581007 0.598194 11 6 0 -2.281329 -0.673569 -0.423904 12 1 0 -1.465807 -1.263676 -0.823211 13 1 0 -3.086260 -1.275111 -0.025260 14 6 0 -2.286688 0.653786 -0.424063 15 1 0 -3.096449 1.248904 -0.025560 16 1 0 -1.475937 1.250361 -0.823476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080180 0.000000 3 H 1.081458 1.804410 0.000000 4 C 1.335392 2.127265 2.134616 0.000000 5 H 2.112096 2.479520 3.098007 1.094521 0.000000 6 C 2.490749 3.480753 2.799828 1.468335 2.162777 7 H 3.405197 4.289320 3.859437 2.162776 2.369777 8 C 3.010599 4.090202 2.810645 2.490751 3.405202 9 H 2.810649 3.848646 2.235497 2.799829 3.859439 10 H 4.090197 5.169385 3.848637 3.480752 4.289325 11 C 3.956710 4.649303 3.576321 4.076220 4.854294 12 H 3.891400 4.723978 3.671333 3.659981 4.386250 13 H 4.862709 5.564727 4.320040 5.046574 5.881203 14 C 3.414344 3.840917 3.134127 3.829247 4.518137 15 H 4.005489 4.232636 3.608361 4.664255 5.347668 16 H 2.751520 3.052275 2.803266 3.114055 3.643041 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112095 0.000000 9 H 2.134617 3.098009 1.081462 0.000000 10 H 2.127262 2.479516 1.080179 1.804418 0.000000 11 C 3.830594 4.521355 3.414478 3.131252 3.842376 12 H 3.115860 3.646944 2.751465 2.800091 3.053368 13 H 4.665935 5.351302 4.006147 3.605868 4.234878 14 C 4.076647 4.856250 3.956410 3.573802 4.650139 15 H 5.046838 5.882876 4.862606 4.317956 5.565845 16 H 3.659703 4.387283 3.890510 3.668849 4.723953 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806301 0.000000 14 C 1.327365 2.123635 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123634 2.514058 3.099725 1.082936 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261818 1.9636681 1.4816953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9634665411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 1 (butadienee-ethylene DA)\TS-IRC-PM6.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) = 0.713756834666E-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 0.000099848 0.000000516 -0.000008530 2 1 0.000008284 0.000000059 -0.000000864 3 1 0.000005982 0.000000144 -0.000002668 4 6 0.000138617 0.000000705 0.000023176 5 1 0.000014310 0.000000058 0.000004132 6 6 0.000141372 0.000000514 0.000025800 7 1 0.000015232 0.000000045 0.000004954 8 6 0.000097937 0.000000736 -0.000009455 9 1 0.000005116 -0.000000034 -0.000003357 10 1 0.000008467 0.000000045 -0.000000614 11 6 -0.000229517 -0.000002228 -0.000014638 12 1 -0.000004521 0.000000744 0.000032854 13 1 -0.000034234 0.000000642 -0.000035733 14 6 -0.000228490 -0.000000159 -0.000012786 15 1 -0.000034061 -0.000000955 -0.000035432 16 1 -0.000004344 -0.000000834 0.000033161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229517 RMS 0.000060066 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 = 0.0004169423 Magnitude of analytic gradient = 0.0004161516 Magnitude of difference = 0.0000051566 Angle between gradients (degrees)= 0.7009 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.868692860 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 11.49667 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001466 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 -11.49667 2 -0.04144 -11.23545 3 -0.04140 -10.97428 4 -0.04135 -10.71318 5 -0.04129 -10.45211 6 -0.04123 -10.19104 7 -0.04116 -9.92990 8 -0.04109 -9.66868 9 -0.04102 -9.40740 10 -0.04094 -9.14610 11 -0.04086 -8.88483 12 -0.04078 -8.62360 13 -0.04069 -8.36242 14 -0.04060 -8.10125 15 -0.04049 -7.84005 16 -0.04038 -7.57882 17 -0.04024 -7.31755 18 -0.04008 -7.05625 19 -0.03989 -6.79492 20 -0.03967 -6.53358 21 -0.03941 -6.27223 22 -0.03911 -6.01087 23 -0.03875 -5.74950 24 -0.03833 -5.48814 25 -0.03783 -5.22678 26 -0.03725 -4.96542 27 -0.03658 -4.70405 28 -0.03579 -4.44269 29 -0.03488 -4.18133 30 -0.03383 -3.91996 31 -0.03262 -3.65859 32 -0.03124 -3.39721 33 -0.02967 -3.13583 34 -0.02790 -2.87445 35 -0.02592 -2.61307 36 -0.02371 -2.35170 37 -0.02127 -2.09032 38 -0.01861 -1.82896 39 -0.01573 -1.56761 40 -0.01267 -1.30628 41 -0.00949 -1.04498 42 -0.00631 -0.78371 43 -0.00334 -0.52246 44 -0.00100 -0.26124 45 0.00000 0.00000 46 -0.00129 0.26136 47 -0.00552 0.52270 48 -0.01243 0.78404 49 -0.02120 1.04537 50 -0.03107 1.30670 51 -0.04152 1.56803 52 -0.05215 1.82937 53 -0.06268 2.09072 54 -0.07284 2.35207 55 -0.08238 2.61342 56 -0.09105 2.87478 57 -0.09855 3.13612 58 -0.10458 3.39742 59 -0.10884 3.65843 60 -0.11119 3.91644 61 -0.11225 4.16682 62 -0.11300 4.42750 63 -0.11357 4.68884 64 -0.11401 4.95023 65 -0.11432 5.21162 66 -0.11452 5.47302 67 -0.11462 5.73444 -------------------------------------------------------------------------- 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 0.846638 1.508803 0.629009 2 1 0 0.869768 2.588323 0.599165 3 1 0 0.210740 1.118155 1.411684 4 6 0 1.536050 0.741016 -0.218626 5 1 0 2.162743 1.194790 -0.992783 6 6 0 1.543375 -0.727301 -0.218474 7 1 0 2.176184 -1.174948 -0.991223 8 6 0 0.859794 -1.501766 0.627806 9 1 0 0.218321 -1.117327 1.409009 10 1 0 0.893706 -2.581007 0.598194 11 6 0 -2.281329 -0.673569 -0.423904 12 1 0 -1.465807 -1.263676 -0.823211 13 1 0 -3.086260 -1.275111 -0.025260 14 6 0 -2.286688 0.653786 -0.424063 15 1 0 -3.096449 1.248904 -0.025560 16 1 0 -1.475937 1.250361 -0.823476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080180 0.000000 3 H 1.081458 1.804410 0.000000 4 C 1.335392 2.127265 2.134616 0.000000 5 H 2.112096 2.479520 3.098007 1.094521 0.000000 6 C 2.490749 3.480753 2.799828 1.468335 2.162777 7 H 3.405197 4.289320 3.859437 2.162776 2.369777 8 C 3.010599 4.090202 2.810645 2.490751 3.405202 9 H 2.810649 3.848646 2.235497 2.799829 3.859439 10 H 4.090197 5.169385 3.848637 3.480752 4.289325 11 C 3.956710 4.649303 3.576321 4.076220 4.854294 12 H 3.891400 4.723978 3.671333 3.659981 4.386250 13 H 4.862709 5.564727 4.320040 5.046574 5.881203 14 C 3.414344 3.840917 3.134127 3.829247 4.518137 15 H 4.005489 4.232636 3.608361 4.664255 5.347668 16 H 2.751520 3.052275 2.803266 3.114055 3.643041 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112095 0.000000 9 H 2.134617 3.098009 1.081462 0.000000 10 H 2.127262 2.479516 1.080179 1.804418 0.000000 11 C 3.830594 4.521355 3.414478 3.131252 3.842376 12 H 3.115860 3.646944 2.751465 2.800091 3.053368 13 H 4.665935 5.351302 4.006147 3.605868 4.234878 14 C 4.076647 4.856250 3.956410 3.573802 4.650139 15 H 5.046838 5.882876 4.862606 4.317956 5.565845 16 H 3.659703 4.387283 3.890510 3.668849 4.723953 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806301 0.000000 14 C 1.327365 2.123635 2.125794 0.000000 15 H 2.125795 3.099726 2.524036 1.081057 0.000000 16 H 2.123634 2.514058 3.099725 1.082936 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261818 1.9636681 1.4816953 ********************************************************************** 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 -0.58441 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43671 Alpha occ. eigenvalues -- -0.38750 -0.35092 Alpha virt. eigenvalues -- 0.01103 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21534 0.21585 0.21613 Alpha virt. eigenvalues -- 0.23046 0.23256 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 0.36986 -0.03666 -0.47502 0.36556 -0.00404 2 1PX 0.06599 -0.02047 -0.06618 -0.08833 -0.02685 3 1PY -0.11088 0.01420 0.01956 0.09051 0.00634 4 1PZ -0.08314 0.01210 0.08272 0.10789 0.01289 5 2 H 1S 0.12372 -0.01017 -0.21239 0.21837 0.00277 6 3 H 1S 0.15105 -0.00536 -0.16745 0.23257 0.01434 7 4 C 1S 0.49952 -0.07295 -0.32679 -0.29069 -0.03021 8 1PX -0.06083 -0.00095 0.06897 -0.15502 -0.00608 9 1PY -0.05646 0.01109 -0.22254 0.22117 -0.01836 10 1PZ 0.07409 -0.00770 -0.08354 0.18968 -0.00142 11 5 H 1S 0.17748 -0.02866 -0.14404 -0.20639 -0.01943 12 6 C 1S 0.49951 -0.07294 0.32681 -0.29069 0.03013 13 1PX -0.06151 -0.00083 -0.06701 -0.15307 0.00620 14 1PY 0.05588 -0.01111 -0.22319 -0.22267 -0.01842 15 1PZ 0.07397 -0.00767 0.08338 0.18951 0.00147 16 7 H 1S 0.17748 -0.02867 0.14405 -0.20639 0.01939 17 8 C 1S 0.36985 -0.03660 0.47503 0.36556 0.00414 18 1PX 0.06507 -0.02037 0.06614 -0.08760 0.02683 19 1PY 0.11152 -0.01439 0.02021 -0.09136 0.00652 20 1PZ -0.08300 0.01209 -0.08261 0.10777 -0.01288 21 9 H 1S 0.15105 -0.00528 0.16745 0.23257 -0.01437 22 10 H 1S 0.12371 -0.01015 0.21239 0.21836 -0.00267 23 11 C 1S 0.07331 0.59535 0.01434 -0.02054 -0.44376 24 1PX 0.00909 -0.00233 0.00518 0.01377 -0.00011 25 1PY 0.01898 0.18298 -0.01085 -0.01309 0.32417 26 1PZ 0.00006 0.00070 -0.00043 0.00121 -0.00100 27 12 H 1S 0.04036 0.22584 0.01958 0.00589 -0.30988 28 13 H 1S 0.02615 0.22913 0.00769 -0.01071 -0.31487 29 14 C 1S 0.07331 0.59535 -0.01439 -0.02064 0.44376 30 1PX 0.00925 -0.00085 -0.00509 0.01365 -0.00251 31 1PY -0.01891 -0.18299 -0.01088 0.01312 0.32415 32 1PZ 0.00006 0.00074 0.00044 0.00120 0.00093 33 15 H 1S 0.02615 0.22913 -0.00771 -0.01078 0.31488 34 16 H 1S 0.04037 0.22583 -0.01960 0.00580 0.30988 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58441 -0.55038 -0.52669 1 1 C 1S 0.23732 0.05450 -0.01199 0.01604 -0.01092 2 1PX -0.20621 0.08657 -0.04074 -0.27956 0.00134 3 1PY 0.13504 0.36367 0.02524 0.11543 -0.01111 4 1PZ 0.25501 -0.10577 -0.00070 0.34566 -0.05084 5 2 H 1S 0.19624 0.26262 0.01188 0.08463 -0.01184 6 3 H 1S 0.26026 -0.14080 0.00851 0.27945 -0.02787 7 4 C 1S -0.30567 -0.01049 -0.00470 -0.01040 -0.00036 8 1PX -0.08667 0.19247 0.00647 0.19628 -0.03780 9 1PY -0.16514 0.30731 -0.00616 -0.29621 0.02582 10 1PZ 0.10875 -0.23653 -0.05708 -0.23909 -0.00242 11 5 H 1S -0.26381 0.26117 0.02702 0.11401 -0.00727 12 6 C 1S 0.30568 -0.01049 -0.00454 -0.01041 -0.00010 13 1PX 0.08874 0.19575 0.00649 0.19358 -0.03821 14 1PY -0.16427 -0.30542 0.00616 0.29811 -0.02616 15 1PZ -0.10836 -0.23627 -0.05705 -0.23891 -0.00158 16 7 H 1S 0.26380 0.26117 0.02709 0.11400 -0.00788 17 8 C 1S -0.23732 0.05450 -0.01208 0.01604 -0.01080 18 1PX 0.20552 0.09027 -0.04045 -0.27926 0.00126 19 1PY 0.13705 -0.36281 -0.02532 -0.11816 0.01321 20 1PZ -0.25449 -0.10564 -0.00084 0.34498 -0.05071 21 9 H 1S -0.26025 -0.14080 0.00853 0.27945 -0.02722 22 10 H 1S -0.19625 0.26262 0.01161 0.08464 -0.01329 23 11 C 1S 0.02867 0.00436 0.00075 -0.00657 -0.00168 24 1PX -0.00687 -0.03106 0.49879 -0.02987 0.00917 25 1PY -0.02050 0.00071 0.00773 -0.05571 -0.61011 26 1PZ 0.00012 0.00623 -0.24581 0.03326 -0.00374 27 12 H 1S 0.01245 -0.01485 0.30130 -0.00138 0.24881 28 13 H 1S 0.02386 0.01772 -0.30531 0.04288 0.24458 29 14 C 1S -0.02859 0.00429 0.00075 -0.00649 -0.00168 30 1PX 0.00684 -0.03101 0.49883 -0.03042 0.00424 31 1PY -0.02053 -0.00101 -0.00377 0.05553 0.61016 32 1PZ -0.00007 0.00623 -0.24580 0.03328 -0.00389 33 15 H 1S -0.02375 0.01764 -0.30532 0.04300 0.24458 34 16 H 1S -0.01260 -0.01486 0.30130 -0.00143 0.24882 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43671 1 1 C 1S -0.04192 -0.03546 0.00249 -0.00779 -0.00077 2 1PX 0.01964 -0.25049 -0.09400 -0.01984 0.33111 3 1PY 0.49533 -0.11315 -0.32711 0.00851 -0.01908 4 1PZ -0.02563 0.30182 0.07856 -0.05952 0.27896 5 2 H 1S 0.33670 -0.11975 -0.27385 0.00530 -0.01649 6 3 H 1S -0.15311 0.28757 0.20865 -0.02734 0.01250 7 4 C 1S -0.04869 0.08272 -0.05112 -0.00749 -0.00337 8 1PX 0.18230 0.22028 0.06858 -0.04035 0.43510 9 1PY 0.01481 -0.00397 0.42081 0.00198 0.02715 10 1PZ -0.22525 -0.27824 -0.13529 -0.00507 0.33978 11 5 H 1S 0.16874 0.31506 0.23527 -0.02007 0.01553 12 6 C 1S 0.04869 -0.08272 -0.05117 0.00689 -0.00381 13 1PX -0.18366 -0.22352 0.07259 0.03884 0.43319 14 1PY 0.01315 -0.00617 -0.42013 -0.00235 -0.02274 15 1PZ 0.22417 0.27556 -0.13533 0.00166 0.34277 16 7 H 1S -0.16872 -0.31504 0.23518 0.02277 0.01329 17 8 C 1S 0.04197 0.03546 0.00236 0.00782 -0.00021 18 1PX -0.02513 0.25036 -0.09777 0.01658 0.33181 19 1PY 0.49507 -0.11069 0.32604 0.01241 0.02273 20 1PZ 0.02527 -0.30277 0.07769 0.05906 0.27831 21 9 H 1S 0.15322 -0.28754 0.20842 0.02980 0.01134 22 10 H 1S -0.33665 0.11972 -0.27379 -0.00841 -0.01637 23 11 C 1S -0.00140 0.00414 -0.00351 -0.00236 0.01224 24 1PX 0.00400 -0.03655 0.01253 -0.44941 0.01490 25 1PY 0.00256 -0.00299 0.00475 0.00010 -0.03783 26 1PZ -0.00002 0.01404 0.03535 0.22265 -0.05559 27 12 H 1S 0.00063 -0.02514 -0.00442 -0.34863 0.02764 28 13 H 1S -0.00390 0.02953 -0.00105 0.34665 -0.00034 29 14 C 1S 0.00134 -0.00417 -0.00351 0.00225 0.01227 30 1PX -0.00433 0.03643 0.00727 0.44946 0.01726 31 1PY -0.00008 -0.00284 -0.00466 0.00339 0.03797 32 1PZ 0.00029 -0.01400 0.03795 -0.22181 -0.05692 33 15 H 1S 0.00303 -0.02952 0.00305 -0.34663 -0.00239 34 16 H 1S -0.00188 0.02505 -0.00851 0.34839 0.02969 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35092 0.01103 0.04679 0.07396 1 1 C 1S -0.00807 -0.00061 -0.00033 -0.00459 0.00082 2 1PX 0.03113 0.43724 0.43161 -0.00818 -0.32935 3 1PY 0.01791 0.00045 0.00064 0.00192 -0.00067 4 1PZ -0.00185 0.35396 0.35041 -0.01400 -0.26794 5 2 H 1S 0.01232 0.00016 0.00090 0.00063 -0.00121 6 3 H 1S -0.01792 -0.00074 -0.00038 0.00095 0.00046 7 4 C 1S 0.00264 -0.00008 0.00030 -0.00018 -0.00126 8 1PX 0.02543 0.32887 -0.33933 0.02298 0.43859 9 1PY -0.01201 0.00127 -0.00082 0.00086 0.00222 10 1PZ 0.03112 0.26704 -0.27487 0.01888 0.35519 11 5 H 1S -0.01022 0.00012 -0.00022 -0.00105 0.00056 12 6 C 1S 0.00261 0.00005 0.00036 0.00017 0.00121 13 1PX 0.02525 -0.32847 -0.33872 -0.02297 -0.43776 14 1PY 0.01225 -0.00198 -0.00261 0.00064 -0.00213 15 1PZ 0.03135 -0.26751 -0.27559 -0.01896 -0.35623 16 7 H 1S -0.01035 -0.00046 0.00008 0.00104 -0.00097 17 8 C 1S -0.00808 0.00074 -0.00046 0.00462 -0.00060 18 1PX 0.03156 -0.43636 0.43069 0.00816 0.32893 19 1PY -0.01765 -0.00377 0.00359 0.00203 0.00280 20 1PZ -0.00185 -0.35502 0.35150 0.01408 0.26846 21 9 H 1S -0.01803 0.00071 -0.00038 -0.00098 -0.00043 22 10 H 1S 0.01237 -0.00023 0.00094 -0.00064 0.00115 23 11 C 1S 0.00087 -0.01343 0.00672 0.00031 0.00604 24 1PX 0.31412 -0.04051 0.01158 -0.31196 0.02064 25 1PY -0.00019 0.00914 -0.00700 -0.00176 -0.00395 26 1PZ 0.63056 0.02649 0.00115 -0.63363 0.02655 27 12 H 1S 0.00207 -0.02823 -0.00306 -0.00096 -0.00292 28 13 H 1S -0.00094 0.02569 0.00072 0.00060 -0.00279 29 14 C 1S 0.00085 0.01345 0.00671 -0.00032 -0.00601 30 1PX 0.31404 0.04055 0.01147 0.31196 -0.02057 31 1PY 0.00287 0.00949 0.00709 0.00090 -0.00410 32 1PZ 0.63058 -0.02634 0.00109 0.63365 -0.02657 33 15 H 1S -0.00090 -0.02569 0.00073 -0.00059 0.00279 34 16 H 1S 0.00203 0.02825 -0.00305 0.00097 0.00289 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21534 1 1 C 1S 0.01078 -0.09656 0.00392 0.13926 -0.03104 2 1PX 0.00309 -0.20153 -0.01269 -0.02761 -0.07885 3 1PY 0.14221 0.02321 0.01075 -0.17592 0.03599 4 1PZ -0.00266 0.24739 -0.00077 0.03516 0.08532 5 2 H 1S -0.22332 0.08132 -0.00870 0.06345 0.00035 6 3 H 1S 0.09148 -0.23753 -0.00122 -0.23451 -0.06952 7 4 C 1S -0.27561 -0.02255 0.00701 -0.37255 0.06024 8 1PX 0.01216 -0.25491 -0.00398 -0.12639 -0.05867 9 1PY 0.58454 0.01397 0.00371 -0.02195 0.03648 10 1PZ -0.01935 0.31480 0.00415 0.15446 0.07338 11 5 H 1S -0.05691 0.40065 0.00006 0.45729 0.02018 12 6 C 1S 0.27562 -0.02253 0.00693 0.37240 -0.05992 13 1PX -0.01799 -0.25575 -0.00393 0.12691 0.05828 14 1PY 0.58439 -0.01644 -0.00374 -0.02062 0.03685 15 1PZ 0.01923 0.31395 0.00417 -0.15435 -0.07315 16 7 H 1S 0.05690 0.40061 0.00013 -0.45725 -0.02030 17 8 C 1S -0.01078 -0.09655 0.00396 -0.13917 0.03088 18 1PX -0.00452 -0.20165 -0.01260 0.02953 0.07864 19 1PY 0.14216 -0.02518 -0.01082 -0.17542 0.03623 20 1PZ 0.00261 0.24705 -0.00080 -0.03508 -0.08505 21 9 H 1S -0.09147 -0.23750 -0.00126 0.23443 0.06973 22 10 H 1S 0.22331 0.08131 -0.00869 -0.06330 -0.00072 23 11 C 1S -0.00069 0.00048 -0.01226 -0.00170 0.05293 24 1PX -0.00025 -0.00228 0.38678 0.00005 0.00443 25 1PY 0.00064 0.00005 0.01312 -0.01900 0.57259 26 1PZ 0.00124 0.00321 -0.19029 -0.00289 -0.00447 27 12 H 1S 0.00133 0.00358 -0.38524 -0.01015 0.25445 28 13 H 1S 0.00048 -0.00295 0.40621 -0.00835 0.26430 29 14 C 1S 0.00070 0.00046 -0.01227 0.00166 -0.05295 30 1PX 0.00025 -0.00231 0.38687 0.00017 -0.00906 31 1PY 0.00064 -0.00010 -0.01005 -0.01903 0.57252 32 1PZ -0.00124 0.00319 -0.19027 0.00285 0.00434 33 15 H 1S -0.00048 -0.00293 0.40621 0.00846 -0.26429 34 16 H 1S -0.00133 0.00360 -0.38522 0.01010 -0.25443 26 27 28 29 30 V V V V V Eigenvalues -- 0.21585 0.21613 0.23046 0.23256 0.23402 1 1 C 1S -0.15723 0.10574 0.43897 -0.19606 0.10555 2 1PX -0.26293 0.06024 -0.09104 -0.04397 0.20293 3 1PY 0.14417 -0.44915 0.05158 -0.37606 0.14164 4 1PZ 0.32563 -0.07395 0.11192 0.05442 -0.24872 5 2 H 1S 0.01018 0.34637 -0.33396 0.46261 -0.21572 6 3 H 1S -0.22127 -0.17018 -0.37978 -0.04947 0.22308 7 4 C 1S 0.26254 -0.25838 -0.05480 -0.04479 -0.29542 8 1PX -0.20432 0.09932 0.08366 0.07958 -0.06416 9 1PY 0.14777 -0.15947 -0.06647 0.23940 -0.23811 10 1PZ 0.25220 -0.12197 -0.10338 -0.09850 0.07936 11 5 H 1S 0.01705 0.10690 -0.03587 -0.15101 0.33742 12 6 C 1S -0.26226 -0.25890 -0.05486 0.04529 -0.29538 13 1PX 0.20315 0.09827 0.08337 -0.08196 -0.06684 14 1PY 0.14957 0.16067 0.06711 0.23822 0.23791 15 1PZ -0.25183 -0.12195 -0.10316 0.09810 0.07930 16 7 H 1S -0.01722 0.10712 -0.03595 0.15037 0.33769 17 8 C 1S 0.15712 0.10601 0.43877 0.19621 0.10593 18 1PX 0.26221 0.05624 -0.09080 0.04737 0.20497 19 1PY 0.14630 0.44995 -0.05217 -0.37545 -0.14030 20 1PZ -0.32494 -0.07434 0.11172 -0.05374 -0.24838 21 9 H 1S 0.22144 -0.16999 -0.37975 0.04880 0.22317 22 10 H 1S -0.01050 0.34636 -0.33358 -0.46252 -0.21655 23 11 C 1S -0.01788 -0.00382 0.02480 0.02379 -0.01409 24 1PX -0.00368 0.00864 0.00001 0.00595 -0.00095 25 1PY -0.15576 0.00370 -0.01866 0.01383 0.01066 26 1PZ -0.00008 -0.00315 0.00483 -0.00236 -0.00157 27 12 H 1S -0.06679 -0.00488 -0.01679 -0.01313 0.01182 28 13 H 1S -0.07079 0.01304 -0.02543 -0.00509 0.01352 29 14 C 1S 0.01786 -0.00391 0.02471 -0.02374 -0.01404 30 1PX 0.00490 0.00864 -0.00017 -0.00605 -0.00088 31 1PY -0.15573 -0.00308 0.01873 0.01382 -0.01068 32 1PZ 0.00011 -0.00315 0.00479 0.00236 -0.00154 33 15 H 1S 0.07078 0.01280 -0.02541 0.00504 0.01347 34 16 H 1S 0.06682 -0.00510 -0.01676 0.01309 0.01182 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S 0.00457 -0.04413 0.01728 0.35962 2 1PX -0.00919 0.02051 -0.00306 -0.10525 3 1PY -0.01796 0.01872 0.00354 -0.08908 4 1PZ -0.00026 -0.01110 0.02249 0.13207 5 2 H 1S 0.01594 0.00717 -0.01743 -0.14272 6 3 H 1S -0.01049 0.05130 -0.03074 -0.41803 7 4 C 1S -0.00187 -0.00100 0.00816 0.01970 8 1PX 0.00924 -0.02437 0.00792 0.18528 9 1PY 0.00847 -0.00436 0.00593 0.00464 10 1PZ -0.01042 0.02972 -0.00696 -0.22818 11 5 H 1S -0.01104 0.02716 -0.01534 -0.21096 12 6 C 1S 0.00190 0.00052 0.00815 -0.01971 13 1PX -0.00932 0.02397 0.00898 -0.18571 14 1PY 0.00836 -0.00377 -0.00609 0.00284 15 1PZ 0.01037 -0.02921 -0.00819 0.22793 16 7 H 1S 0.01100 -0.02622 -0.01642 0.21102 17 8 C 1S -0.00450 0.04301 0.01908 -0.35973 18 1PX 0.00933 -0.02052 -0.00407 0.10642 19 1PY -0.01784 0.01870 -0.00264 -0.08806 20 1PZ 0.00034 0.00969 0.02282 -0.13191 21 9 H 1S 0.01036 -0.04934 -0.03287 0.41818 22 10 H 1S -0.01593 -0.00611 -0.01750 0.14279 23 11 C 1S -0.53880 0.09656 -0.36941 0.02314 24 1PX 0.07433 0.43524 0.00023 0.04814 25 1PY -0.20225 0.01706 0.29803 0.00424 26 1PZ -0.03622 -0.21303 -0.00043 -0.02857 27 12 H 1S 0.21930 -0.41084 0.36806 -0.05805 28 13 H 1S 0.33564 0.28955 0.36320 0.02503 29 14 C 1S 0.53883 -0.07406 -0.37458 -0.02230 30 1PX -0.07268 -0.43474 -0.02380 -0.04816 31 1PY -0.20281 0.03158 -0.29668 0.00453 32 1PZ 0.03627 0.21266 0.01256 0.02853 33 15 H 1S -0.33566 -0.31098 0.34497 -0.02584 34 16 H 1S -0.21934 0.38787 0.39234 0.05716 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX -0.03322 1.04331 3 1PY 0.03603 0.03269 1.10319 4 1PZ 0.04076 -0.02946 -0.04194 1.05715 5 2 H 1S 0.55677 0.03683 0.80892 -0.04686 0.85257 6 3 H 1S 0.55286 -0.46997 -0.31932 0.58013 -0.00078 7 4 C 1S 0.32463 0.26001 -0.30486 -0.31989 -0.01507 8 1PX -0.26835 0.43212 0.22088 0.65718 0.00768 9 1PY 0.27714 0.21269 -0.10757 -0.25772 0.00180 10 1PZ 0.32968 0.65690 -0.26966 0.15655 -0.00787 11 5 H 1S -0.00895 -0.01567 0.00379 0.02032 -0.02247 12 6 C 1S -0.00330 0.00407 0.02078 -0.00516 0.05296 13 1PX 0.00692 0.00669 0.00147 -0.00186 -0.00535 14 1PY -0.01261 -0.00802 0.03177 0.01030 0.07931 15 1PZ -0.00858 -0.00136 -0.00207 0.00717 0.00591 16 7 H 1S 0.03978 0.02523 -0.03279 -0.03170 -0.01331 17 8 C 1S -0.01945 0.00506 0.01249 -0.00604 0.00669 18 1PX 0.00502 -0.16357 -0.00255 -0.11481 -0.00334 19 1PY -0.01244 0.00100 0.00438 -0.00380 0.00202 20 1PZ -0.00617 -0.11569 0.00275 -0.11538 0.00377 21 9 H 1S 0.00206 0.00032 -0.01239 -0.00007 -0.00271 22 10 H 1S 0.00669 -0.00336 -0.00205 0.00374 0.00712 23 11 C 1S -0.00076 -0.00156 0.00083 -0.00234 0.00058 24 1PX -0.00345 -0.00033 0.00128 -0.00530 0.00073 25 1PY 0.00052 0.00245 -0.00008 0.00208 0.00027 26 1PZ -0.00534 0.00542 0.00231 -0.00444 0.00091 27 12 H 1S 0.00019 -0.00070 -0.00045 -0.00089 0.00036 28 13 H 1S -0.00063 0.00032 -0.00050 0.00026 -0.00045 29 14 C 1S -0.00764 0.00578 0.00013 -0.00002 -0.00095 30 1PX -0.00576 -0.00333 -0.00150 -0.00461 -0.00027 31 1PY -0.00455 0.00168 0.00017 -0.00076 -0.00050 32 1PZ 0.00270 -0.01060 -0.00029 -0.00608 0.00129 33 15 H 1S 0.00076 -0.00159 -0.00023 -0.00059 0.00013 34 16 H 1S 0.00615 -0.01979 -0.00025 -0.01628 0.00642 6 7 8 9 10 6 3 H 1S 0.84516 7 4 C 1S 0.00440 1.10525 8 1PX 0.01004 0.03904 1.00656 9 1PY -0.01011 0.01525 0.02147 0.98090 10 1PZ -0.01287 -0.04881 -0.03356 -0.02643 1.02184 11 5 H 1S 0.08889 0.56175 0.46202 0.33377 -0.57074 12 6 C 1S -0.02034 0.26360 -0.01637 -0.47557 0.02259 13 1PX 0.00062 -0.02117 0.18814 0.02274 0.08519 14 1PY -0.02745 0.47539 -0.01414 -0.67123 0.02242 15 1PZ -0.00047 0.02245 0.08553 -0.02139 0.15228 16 7 H 1S 0.00670 -0.02343 0.00344 0.02482 -0.00382 17 8 C 1S 0.00206 -0.00330 0.00679 0.01268 -0.00859 18 1PX 0.00026 0.00433 0.00668 0.00783 -0.00157 19 1PY 0.01239 -0.02074 -0.00178 0.03183 0.00201 20 1PZ -0.00001 -0.00510 -0.00159 -0.01027 0.00712 21 9 H 1S 0.03339 -0.02034 0.00036 0.02746 -0.00046 22 10 H 1S -0.00271 0.05296 -0.00456 -0.07936 0.00593 23 11 C 1S 0.00057 -0.00059 0.00084 0.00033 0.00051 24 1PX 0.00062 -0.00061 0.00426 0.00026 0.00398 25 1PY 0.00128 0.00045 -0.00252 -0.00026 -0.00177 26 1PZ 0.00025 0.00009 0.00629 0.00012 0.00577 27 12 H 1S 0.00144 0.00087 -0.00176 -0.00106 -0.00059 28 13 H 1S 0.00019 -0.00006 0.00169 -0.00026 0.00140 29 14 C 1S -0.00004 -0.00208 0.01072 -0.00045 0.00801 30 1PX 0.00418 -0.00217 0.01191 -0.00092 0.00924 31 1PY -0.00106 -0.00156 0.00917 -0.00024 0.00672 32 1PZ 0.00914 0.00126 -0.00548 0.00016 -0.00427 33 15 H 1S 0.00225 0.00064 -0.00234 0.00019 -0.00140 34 16 H 1S 0.00901 0.00291 -0.00703 0.00097 -0.00246 11 12 13 14 15 11 5 H 1S 0.86293 12 6 C 1S -0.02343 1.10525 13 1PX 0.00357 0.03929 1.00713 14 1PY -0.02478 -0.01488 -0.02126 0.98048 15 1PZ -0.00391 -0.04873 -0.03386 0.02607 1.02167 16 7 H 1S -0.01268 0.56175 0.46650 -0.32925 -0.56972 17 8 C 1S 0.03978 0.32463 -0.26626 -0.27974 0.32918 18 1PX 0.02532 0.25764 0.43353 -0.20777 0.65484 19 1PY 0.03304 0.30738 -0.21594 -0.11174 0.27577 20 1PZ -0.03137 -0.31939 0.65521 0.26383 0.15931 21 9 H 1S 0.00670 0.00440 0.00996 0.01020 -0.01284 22 10 H 1S -0.01331 -0.01507 0.00770 -0.00173 -0.00786 23 11 C 1S 0.00014 -0.00207 0.01070 0.00055 0.00803 24 1PX -0.00011 -0.00218 0.01197 0.00103 0.00932 25 1PY -0.00001 0.00153 -0.00905 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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 1.02800 27 12 H 1S 0.00000 0.85181 28 13 H 1S 0.00000 0.00000 0.85995 29 14 C 1S 0.00000 0.00000 0.00000 1.11725 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11014 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 1.03320 32 1PZ 0.00000 1.02798 33 15 H 1S 0.00000 0.00000 0.85995 34 16 H 1S 0.00000 0.00000 0.00000 0.85181 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 1.04331 3 1PY 1.10319 4 1PZ 1.05715 5 2 H 1S 0.85257 6 3 H 1S 0.84516 7 4 C 1S 1.10525 8 1PX 1.00656 9 1PY 0.98090 10 1PZ 1.02184 11 5 H 1S 0.86293 12 6 C 1S 1.10525 13 1PX 1.00713 14 1PY 0.98048 15 1PZ 1.02167 16 7 H 1S 0.86293 17 8 C 1S 1.12079 18 1PX 1.04416 19 1PY 1.10255 20 1PZ 1.05696 21 9 H 1S 0.84515 22 10 H 1S 0.85257 23 11 C 1S 1.11725 24 1PX 1.11020 25 1PY 1.03316 26 1PZ 1.02800 27 12 H 1S 0.85181 28 13 H 1S 0.85995 29 14 C 1S 1.11725 30 1PX 1.11014 31 1PY 1.03320 32 1PZ 1.02798 33 15 H 1S 0.85995 34 16 H 1S 0.85181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324437 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.852575 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845159 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 0.862931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114532 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862931 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.324469 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852573 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288605 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851812 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859949 0.000000 0.000000 0.000000 14 C 0.000000 4.288562 0.000000 0.000000 15 H 0.000000 0.000000 0.859953 0.000000 16 H 0.000000 0.000000 0.000000 0.851812 Mulliken charges: 1 1 C -0.324437 2 H 0.147425 3 H 0.154841 4 C -0.114554 5 H 0.137069 6 C -0.114532 7 H 0.137069 8 C -0.324469 9 H 0.154854 10 H 0.147427 11 C -0.288605 12 H 0.148188 13 H 0.140051 14 C -0.288562 15 H 0.140047 16 H 0.148188 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022171 4 C 0.022516 6 C 0.022537 8 C -0.022188 11 C -0.000367 14 C -0.000326 APT charges: 1 1 C -0.324437 2 H 0.147425 3 H 0.154841 4 C -0.114554 5 H 0.137069 6 C -0.114532 7 H 0.137069 8 C -0.324469 9 H 0.154854 10 H 0.147427 11 C -0.288605 12 H 0.148188 13 H 0.140051 14 C -0.288562 15 H 0.140047 16 H 0.148188 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022171 4 C 0.022516 6 C 0.022537 8 C -0.022188 11 C -0.000367 14 C -0.000326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0869 Y= 0.0006 Z= -0.0384 Tot= 0.0950 N-N= 1.329634665411D+02 E-N=-2.239750312654D+02 KE=-2.079561672905D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035322 -1.031975 2 O -0.981819 -0.986465 3 O -0.940473 -0.934244 4 O -0.809429 -0.811146 5 O -0.752261 -0.773714 6 O -0.676068 -0.681786 7 O -0.620689 -0.599654 8 O -0.584406 -0.577313 9 O -0.550379 -0.498391 10 O -0.526688 -0.485382 11 O -0.520764 -0.505437 12 O -0.455672 -0.459176 13 O -0.439383 -0.442312 14 O -0.438292 -0.466736 15 O -0.436706 -0.417865 16 O -0.387500 -0.375509 17 O -0.350916 -0.350704 18 V 0.011033 -0.262944 19 V 0.046789 -0.239681 20 V 0.073959 -0.220876 21 V 0.161490 -0.180546 22 V 0.190056 -0.207060 23 V 0.205626 -0.232554 24 V 0.213642 -0.242721 25 V 0.215345 -0.156355 26 V 0.215854 -0.145939 27 V 0.216128 -0.181607 28 V 0.230463 -0.239181 29 V 0.232563 -0.194289 30 V 0.234017 -0.193594 31 V 0.236313 -0.217050 32 V 0.243668 -0.191228 33 V 0.243685 -0.218503 34 V 0.245510 -0.208690 Total kinetic energy from orbitals=-2.079561672905D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.012 -0.126 52.733 -15.580 -0.066 24.002 This type of calculation cannot be archived. The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 3 minutes 22.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:42:49 2018.