Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8756. 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\E X1_TS_OPT_IRC_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=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=300,44=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=300,44=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 0.38116 -1.40991 0.50966 C 0.37811 1.41047 0.50987 C 1.25948 0.70683 -0.28507 C 1.26097 -0.70429 -0.28518 H 0.26845 -2.48041 0.40073 H 0.26321 2.48077 0.40122 H 1.84512 1.22485 -1.04405 H 1.84754 -1.22092 -1.04438 H 0.06319 1.03996 1.48043 H 0.06538 -1.04028 1.48026 C -1.45717 0.68952 -0.25418 C -1.4558 -0.69225 -0.25387 H -1.98532 1.24532 0.5104 H -1.98281 -1.24869 0.51101 H -1.2938 1.24171 -1.1718 H -1.2915 -1.24452 -1.17125 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 = 300 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 0.381157 -1.409909 0.509658 2 6 0 0.378114 1.410470 0.509871 3 6 0 1.259482 0.706828 -0.285070 4 6 0 1.260973 -0.704290 -0.285177 5 1 0 0.268447 -2.480410 0.400731 6 1 0 0.263206 2.480769 0.401224 7 1 0 1.845116 1.224850 -1.044045 8 1 0 1.847543 -1.220924 -1.044384 9 1 0 0.063191 1.039960 1.480434 10 1 0 0.065383 -1.040278 1.480261 11 6 0 -1.457168 0.689516 -0.254181 12 6 0 -1.455800 -0.692246 -0.253865 13 1 0 -1.985322 1.245318 0.510398 14 1 0 -1.982814 -1.248687 0.511013 15 1 0 -1.293804 1.241707 -1.171798 16 1 0 -1.291500 -1.244518 -1.171250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820381 0.000000 3 C 2.425618 1.379802 0.000000 4 C 1.379760 2.425644 1.411119 0.000000 5 H 1.081915 3.893955 3.407486 2.147133 0.000000 6 H 3.893976 1.081919 2.147192 3.407534 4.961182 7 H 3.391036 2.145042 1.089659 2.153761 4.278109 8 H 2.145006 3.391042 2.153741 1.089665 2.483587 9 H 2.654311 1.085563 2.158493 2.755807 3.687939 10 H 1.085546 2.654359 2.755838 2.158494 1.811243 11 C 2.893177 2.114665 2.716881 3.054823 3.668118 12 C 2.114809 2.892741 3.054691 2.716980 2.568862 13 H 3.556748 2.369199 3.384006 3.869411 4.355749 14 H 2.369463 3.555995 3.869143 3.384145 2.568556 15 H 3.558631 2.377352 2.755295 3.331649 4.332162 16 H 2.377096 3.558474 3.331753 2.755375 2.536136 6 7 8 9 10 6 H 0.000000 7 H 2.483661 0.000000 8 H 4.278135 2.445775 0.000000 9 H 1.811251 3.095551 3.830172 0.000000 10 H 3.687984 3.830193 3.095571 2.080239 0.000000 11 C 2.568624 3.437375 3.898117 2.333065 2.884205 12 C 3.667717 3.898165 3.437513 2.883689 2.332877 13 H 2.567905 4.133880 4.815657 2.275862 3.220244 14 H 4.354940 4.815562 4.134207 3.219289 2.275519 15 H 2.536524 3.141564 3.993601 2.986046 3.753433 16 H 4.332153 3.994035 3.141694 3.753059 2.985524 11 12 13 14 15 11 C 0.000000 12 C 1.381763 0.000000 13 H 1.082794 2.149103 0.000000 14 H 2.149059 1.082778 2.494006 0.000000 15 H 1.083339 2.146862 1.818789 3.083610 0.000000 16 H 2.146846 1.083325 3.083604 1.818775 2.486226 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992633 3.8661115 2.4557135 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720282343632 -2.664341882291 0.963114041434 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 C2 Shell 2 SP 6 bf 5 - 8 0.714531907010 2.665402018651 0.963516553101 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 C3 Shell 3 SP 6 bf 9 - 12 2.380076049299 1.335711343055 -0.538704228702 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 C4 Shell 4 SP 6 bf 13 - 16 2.382893630963 -1.330915218130 -0.538906429398 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 17 - 17 0.507291311195 -4.687295597271 0.757271842957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.497387256532 4.687974008953 0.758203477941 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 H7 Shell 7 S 6 bf 19 - 19 3.486763923405 2.314631053865 -1.972959120409 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 H8 Shell 8 S 6 bf 20 - 20 3.491350288730 -2.307211989067 -1.973599737568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.119413684063 1.965239589156 2.797614817812 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 0.123555963746 -1.965840522066 2.797287895191 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 -2.753648449605 1.302996404243 -0.480332478183 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 C12 Shell 12 SP 6 bf 27 - 30 -2.751063304255 -1.308155356586 -0.479735324725 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 H13 Shell 13 S 6 bf 31 - 31 -3.751714865593 2.353309968353 0.964512438773 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 H14 Shell 14 S 6 bf 32 - 32 -3.746975432452 -2.359676455695 0.965674620344 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.444935229632 2.346486167287 -2.214377303063 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 -2.440581300622 -2.351798187447 -2.213341733142 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 144.0473082480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860196563 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-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 -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.34937 -0.08950 -0.47055 0.36865 0.04139 2 1PX 0.04137 -0.11780 -0.05599 -0.05840 0.16474 3 1PY 0.09851 -0.03995 0.01109 -0.08500 0.02321 4 1PZ -0.05785 0.03549 0.05756 0.12104 -0.05070 5 2 C 1S 0.34936 -0.08915 0.47061 0.36868 -0.04132 6 1PX 0.04157 -0.11786 0.05606 -0.05855 -0.16479 7 1PY -0.09840 0.03969 0.01119 0.08486 0.02294 8 1PZ -0.05786 0.03544 -0.05758 0.12105 0.05064 9 3 C 1S 0.42076 -0.30391 0.28796 -0.26962 -0.18321 10 1PX -0.08911 -0.01595 -0.08331 -0.15010 -0.01591 11 1PY -0.06862 0.06949 0.20452 0.20376 -0.12111 12 1PZ 0.05900 -0.01160 0.06472 0.17741 -0.00873 13 4 C 1S 0.42078 -0.30411 -0.28771 -0.26965 0.18317 14 1PX -0.08926 -0.01573 0.08291 -0.14966 0.01613 15 1PY 0.06841 -0.06938 0.20478 -0.20409 -0.12116 16 1PZ 0.05901 -0.01165 -0.06469 0.17738 0.00870 17 5 H 1S 0.12145 -0.01637 -0.22680 0.21650 -0.00732 18 6 H 1S 0.12145 -0.01620 0.22681 0.21652 0.00740 19 7 H 1S 0.13871 -0.12357 0.13525 -0.18306 -0.11911 20 8 H 1S 0.13872 -0.12366 -0.13514 -0.18308 0.11910 21 9 H 1S 0.16154 -0.00771 0.17523 0.23630 0.03391 22 10 H 1S 0.16154 -0.00783 -0.17524 0.23630 -0.03395 23 11 C 1S 0.27703 0.50623 0.11919 -0.12802 0.40901 24 1PX 0.04600 -0.04469 0.03276 0.05729 -0.03721 25 1PY -0.06281 -0.14404 0.08524 0.08319 0.27841 26 1PZ 0.01257 -0.00507 0.01093 0.06219 -0.00326 27 12 C 1S 0.27704 0.50615 -0.11953 -0.12797 -0.40901 28 1PX 0.04587 -0.04500 -0.03288 0.05746 0.03668 29 1PY 0.06290 0.14400 0.08509 -0.08308 0.27847 30 1PZ 0.01253 -0.00514 -0.01092 0.06220 0.00314 31 13 H 1S 0.11319 0.21071 0.07926 -0.01905 0.28972 32 14 H 1S 0.11320 0.21066 -0.07939 -0.01904 -0.28971 33 15 H 1S 0.11892 0.19666 0.08200 -0.05943 0.27195 34 16 H 1S 0.11894 0.19661 -0.08217 -0.05938 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23983 0.06007 -0.00917 -0.00425 0.02875 2 1PX 0.14975 0.01579 -0.08295 -0.24086 -0.00962 3 1PY 0.11938 -0.34620 -0.09878 -0.04840 -0.04944 4 1PZ -0.25300 -0.15543 0.15887 0.30689 0.14765 5 2 C 1S 0.23980 0.06015 -0.00926 -0.00421 0.02880 6 1PX -0.15001 0.01508 -0.08320 -0.24093 -0.00965 7 1PY 0.11894 0.34628 0.09860 0.04790 0.04858 8 1PZ 0.25306 -0.15528 0.15879 0.30691 0.14788 9 3 C 1S -0.28062 0.00136 0.02509 -0.01993 -0.01970 10 1PX -0.07029 0.12989 0.20769 0.18685 0.14008 11 1PY -0.16676 0.29738 -0.03776 -0.28588 0.05560 12 1PZ 0.11741 -0.23161 -0.13231 -0.16017 -0.07067 13 4 C 1S 0.28062 0.00140 0.02505 -0.01988 -0.01983 14 1PX 0.07062 0.13051 0.20756 0.18626 0.14037 15 1PY -0.16652 -0.29709 0.03825 0.28627 -0.05529 16 1PZ -0.11742 -0.23172 -0.13225 -0.16018 -0.07094 17 5 H 1S -0.18746 0.26313 0.05771 0.03524 0.03416 18 6 H 1S 0.18740 0.26316 0.05770 0.03530 0.03357 19 7 H 1S -0.25965 0.24390 0.13832 0.04723 0.10219 20 8 H 1S 0.25961 0.24395 0.13824 0.04731 0.10231 21 9 H 1S 0.24393 -0.14803 0.10457 0.23690 0.10539 22 10 H 1S -0.24390 -0.14809 0.10468 0.23690 0.10505 23 11 C 1S -0.14378 0.01028 -0.00302 -0.02072 0.02211 24 1PX 0.03189 -0.00565 -0.20034 0.10970 0.11619 25 1PY -0.09364 0.09568 0.04456 0.19067 -0.56133 26 1PZ 0.04982 -0.13621 0.42615 -0.22203 -0.02967 27 12 C 1S 0.14376 0.01037 -0.00305 -0.02075 0.02206 28 1PX -0.03176 -0.00550 -0.20021 0.11009 0.11509 29 1PY -0.09364 -0.09582 -0.04474 -0.19054 0.56156 30 1PZ -0.04960 -0.13624 0.42620 -0.22196 -0.02997 31 13 H 1S -0.07762 -0.02116 0.28218 -0.07461 -0.25516 32 14 H 1S 0.07768 -0.02113 0.28217 -0.07465 -0.25520 33 15 H 1S -0.12478 0.11905 -0.24209 0.19867 -0.17012 34 16 H 1S 0.12464 0.11917 -0.24212 0.19866 -0.17012 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05077 -0.00681 -0.05269 0.00572 0.01052 2 1PX 0.08709 0.31335 -0.11245 0.07456 0.10600 3 1PY 0.48472 0.04663 0.01159 -0.32980 -0.05696 4 1PZ 0.11775 0.22489 0.29573 -0.03710 -0.23684 5 2 C 1S -0.05073 -0.00725 0.05264 0.00575 -0.01051 6 1PX -0.08802 0.31249 0.11510 0.07405 -0.10595 7 1PY 0.48463 -0.04621 0.01132 0.33001 -0.05689 8 1PZ -0.11742 0.22756 -0.29378 -0.03743 0.23669 9 3 C 1S -0.06367 0.02335 -0.06549 0.04695 0.02028 10 1PX 0.14293 0.28549 -0.24993 0.04274 0.14712 11 1PY 0.00432 0.18534 -0.02476 -0.38700 -0.00543 12 1PZ -0.20138 0.27524 0.20776 0.19860 -0.13756 13 4 C 1S 0.06364 0.02280 0.06565 0.04700 -0.02027 14 1PX -0.14265 0.28373 0.25236 0.04223 -0.14719 15 1PY 0.00382 -0.18458 -0.02606 0.38705 -0.00534 16 1PZ 0.20137 0.27694 -0.20558 0.19842 0.13760 17 5 H 1S -0.34732 -0.08476 -0.05425 0.26962 0.06272 18 6 H 1S 0.34736 -0.08529 0.05338 0.26971 -0.06242 19 7 H 1S 0.12706 0.05571 -0.27227 -0.22261 0.16179 20 8 H 1S -0.12690 0.05336 0.27290 -0.22230 -0.16201 21 9 H 1S -0.18661 0.09223 -0.20005 -0.15861 0.18443 22 10 H 1S 0.18674 0.09037 0.20092 -0.15831 -0.18460 23 11 C 1S -0.02235 0.01006 0.00113 0.00357 -0.00032 24 1PX 0.00039 -0.30370 0.11801 -0.16839 0.15861 25 1PY -0.00400 0.03391 0.00203 -0.10884 -0.00089 26 1PZ -0.04550 -0.18856 -0.27058 -0.04928 -0.37572 27 12 C 1S 0.02240 0.01004 -0.00104 0.00358 0.00032 28 1PX -0.00018 -0.30266 -0.12040 -0.16857 -0.15854 29 1PY -0.00308 -0.03459 0.00162 0.10849 -0.00104 30 1PZ 0.04537 -0.19062 0.26904 -0.04946 0.37579 31 13 H 1S -0.03518 0.02584 -0.20535 -0.00881 -0.28237 32 14 H 1S 0.03474 0.02420 0.20554 -0.00891 0.28239 33 15 H 1S 0.02432 0.09095 0.20017 -0.03135 0.27944 34 16 H 1S -0.02456 0.09250 -0.19940 -0.03123 -0.27944 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05780 -0.04410 -0.08129 0.01816 -0.04925 2 1PX 0.46841 0.03234 0.47997 0.03057 0.34805 3 1PY -0.15989 -0.03722 -0.14427 0.00635 -0.09790 4 1PZ 0.26408 -0.04415 0.28356 0.02174 0.17986 5 2 C 1S 0.05727 -0.04482 -0.08130 -0.01826 0.04926 6 1PX -0.46760 0.03809 0.47968 -0.02992 -0.34789 7 1PY -0.16034 0.03925 0.14519 0.00648 -0.09859 8 1PZ -0.26461 -0.04085 0.28363 -0.02131 -0.17990 9 3 C 1S 0.00054 0.00636 -0.00424 0.01677 0.05367 10 1PX -0.20439 0.34308 -0.22906 0.34349 0.30367 11 1PY -0.03534 0.02240 -0.04759 0.00959 0.00317 12 1PZ -0.25226 0.29824 -0.20921 0.29239 0.29853 13 4 C 1S -0.00044 0.00639 -0.00425 -0.01679 -0.05369 14 1PX 0.20879 0.34056 -0.22875 -0.34384 -0.30373 15 1PY -0.03522 -0.02130 0.04713 0.00900 0.00260 16 1PZ 0.25595 0.29500 -0.20881 -0.29261 -0.29847 17 5 H 1S 0.04137 0.00847 0.00708 0.00185 -0.02129 18 6 H 1S -0.04129 0.00894 0.00709 -0.00187 0.02131 19 7 H 1S 0.05369 -0.00698 -0.03355 -0.01099 -0.00098 20 8 H 1S -0.05379 -0.00631 -0.03356 0.01097 0.00103 21 9 H 1S 0.00602 -0.09707 0.01209 -0.07274 -0.01736 22 10 H 1S -0.00723 -0.09700 0.01197 0.07276 0.01733 23 11 C 1S -0.02511 0.07525 0.04529 0.07012 -0.05847 24 1PX 0.22093 0.47579 0.21371 0.48719 -0.34844 25 1PY -0.02181 0.10063 0.04233 0.07082 -0.05667 26 1PZ 0.11014 0.18517 0.09076 0.19713 -0.14656 27 12 C 1S 0.02601 0.07496 0.04542 -0.07007 0.05847 28 1PX -0.21495 0.47877 0.21452 -0.48706 0.34852 29 1PY -0.02360 -0.09933 -0.04195 0.06973 -0.05595 30 1PZ -0.10787 0.18650 0.09100 -0.19699 0.14649 31 13 H 1S -0.05212 0.01042 0.04860 -0.04303 -0.00080 32 14 H 1S 0.05221 0.00973 0.04849 0.04308 0.00079 33 15 H 1S -0.07550 0.02396 0.04275 -0.03122 0.00193 34 16 H 1S 0.07586 0.02305 0.04274 0.03131 -0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03954 -0.14398 -0.02928 -0.01852 0.14520 2 1PX 0.12980 -0.22010 -0.00113 -0.00911 0.10877 3 1PY 0.22599 -0.08955 0.00182 -0.03991 0.40402 4 1PZ -0.02698 0.31189 -0.00553 -0.01830 0.08027 5 2 C 1S -0.03959 -0.14406 0.02909 -0.01872 0.14561 6 1PX -0.13035 -0.22031 0.00103 -0.00925 0.11006 7 1PY 0.22576 0.08896 0.00205 0.03988 -0.40392 8 1PZ 0.02713 0.31201 0.00543 -0.01824 0.07958 9 3 C 1S -0.14341 0.07227 0.00630 0.02406 -0.24234 10 1PX -0.05783 -0.29679 -0.00660 -0.00118 0.07267 11 1PY 0.56919 0.06185 -0.03697 0.01731 -0.15064 12 1PZ 0.04750 0.29519 -0.00631 0.00459 -0.06990 13 4 C 1S 0.14343 0.07209 -0.00617 0.02403 -0.24167 14 1PX 0.05652 -0.29654 0.00660 -0.00112 0.07188 15 1PY 0.56930 -0.06271 -0.03706 -0.01709 0.15078 16 1PZ -0.04731 0.29521 0.00640 0.00452 -0.06951 17 5 H 1S 0.24690 0.04548 0.02653 -0.02826 0.29832 18 6 H 1S -0.24688 0.04563 -0.02663 -0.02810 0.29806 19 7 H 1S -0.11068 0.31069 0.01447 -0.02078 0.16616 20 8 H 1S 0.11079 0.31070 -0.01450 -0.02071 0.16610 21 9 H 1S 0.07514 -0.20592 -0.01937 0.03858 -0.28594 22 10 H 1S -0.07519 -0.20585 0.01964 0.03852 -0.28628 23 11 C 1S -0.01086 0.00309 -0.20525 -0.02443 0.01617 24 1PX -0.00027 0.01145 -0.06832 0.17247 0.00045 25 1PY 0.02358 0.00182 0.62737 -0.02271 0.01622 26 1PZ -0.00048 -0.00453 -0.02718 -0.39926 -0.04763 27 12 C 1S 0.01087 0.00309 0.20512 -0.02536 0.01623 28 1PX 0.00022 0.01141 0.06791 0.17198 0.00049 29 1PY 0.02358 -0.00190 0.62762 0.01987 -0.01618 30 1PZ 0.00049 -0.00453 0.02497 -0.39934 -0.04759 31 13 H 1S -0.00909 0.00540 -0.16444 0.41284 0.02791 32 14 H 1S 0.00907 0.00535 0.16641 0.41195 0.02788 33 15 H 1S -0.00328 -0.00744 -0.16755 -0.36540 -0.06325 34 16 H 1S 0.00330 -0.00749 0.16580 -0.36615 -0.06324 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21351 0.16665 0.39968 -0.00849 -0.18664 2 1PX -0.23202 -0.01946 -0.04570 -0.01069 0.05058 3 1PY -0.03943 0.11586 -0.14266 0.01551 0.36982 4 1PZ 0.34134 0.15119 0.14477 -0.01126 0.00774 5 2 C 1S 0.21330 -0.16687 0.39965 0.00828 0.18656 6 1PX 0.23187 0.01925 -0.04603 0.01077 -0.05127 7 1PY -0.03799 0.11584 0.14272 0.01551 0.36969 8 1PZ -0.34144 -0.15132 0.14485 0.01114 -0.00777 9 3 C 1S -0.35214 0.34017 -0.00607 0.07375 0.15129 10 1PX 0.24852 0.13176 0.05836 0.04243 -0.07838 11 1PY -0.03076 -0.05513 -0.03315 0.00465 -0.28458 12 1PZ -0.17378 -0.15570 -0.08057 -0.07026 0.10169 13 4 C 1S 0.35251 -0.34021 -0.00645 -0.07386 -0.15142 14 1PX -0.24870 -0.13162 0.05824 -0.04251 0.07892 15 1PY -0.03152 -0.05543 0.03319 0.00462 -0.28431 16 1PZ 0.17403 0.15576 -0.08048 0.07036 -0.10168 17 5 H 1S 0.14820 0.00161 -0.38440 0.00038 0.43429 18 6 H 1S -0.14890 -0.00139 -0.38453 -0.00022 -0.43422 19 7 H 1S 0.04829 -0.39979 -0.05194 -0.11404 0.11043 20 8 H 1S -0.04836 0.39985 -0.05163 0.11423 -0.11024 21 9 H 1S 0.20159 0.31428 -0.32114 0.00312 -0.02463 22 10 H 1S -0.20112 -0.31405 -0.32121 -0.00289 0.02477 23 11 C 1S 0.00719 -0.08894 0.09920 0.47094 0.02658 24 1PX -0.01919 0.03846 -0.02260 -0.13193 0.00506 25 1PY -0.00772 0.02374 0.06792 -0.03107 -0.04026 26 1PZ -0.00276 -0.01449 -0.01954 0.06222 -0.02915 27 12 C 1S -0.00717 0.08889 0.09916 -0.47068 -0.02662 28 1PX 0.01922 -0.03850 -0.02240 0.13200 -0.00497 29 1PY -0.00768 0.02370 -0.06788 -0.03105 -0.04022 30 1PZ 0.00276 0.01450 -0.01957 -0.06230 0.02915 31 13 H 1S -0.00313 0.07165 -0.07831 -0.40781 0.02341 32 14 H 1S 0.00312 -0.07162 -0.07815 0.40762 -0.02336 33 15 H 1S -0.00442 0.03598 -0.10347 -0.25324 -0.01874 34 16 H 1S 0.00440 -0.03593 -0.10346 0.25292 0.01876 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09241 0.00159 0.10153 -0.31178 2 1PX 0.12675 0.00443 -0.04621 0.02357 3 1PY -0.14318 0.02444 0.01106 -0.08960 4 1PZ -0.22881 0.01068 0.05677 -0.17367 5 2 C 1S 0.09228 -0.00081 0.10187 0.31159 6 1PX 0.12640 -0.00486 -0.04613 -0.02332 7 1PY 0.14335 0.02429 -0.01143 -0.08966 8 1PZ -0.22864 -0.01020 0.05697 0.17357 9 3 C 1S -0.29818 0.01272 0.01754 0.06274 10 1PX -0.06790 -0.01013 0.03868 0.19787 11 1PY -0.24347 -0.02364 0.01510 0.05232 12 1PZ 0.12824 0.01389 -0.02885 -0.26124 13 4 C 1S -0.29819 -0.01254 0.01754 -0.06273 14 1PX -0.06829 0.01050 0.03836 -0.19800 15 1PY 0.24342 -0.02376 -0.01477 0.05185 16 1PZ 0.12826 -0.01414 -0.02841 0.26132 17 5 H 1S -0.19926 0.02414 -0.06172 0.10425 18 6 H 1S -0.19905 -0.02456 -0.06165 -0.10415 19 7 H 1S 0.39643 0.01072 -0.05151 -0.28371 20 8 H 1S 0.39641 -0.01118 -0.05104 0.28374 21 9 H 1S 0.17199 0.01547 -0.12852 -0.38430 22 10 H 1S 0.17209 -0.01652 -0.12805 0.38451 23 11 C 1S -0.04508 -0.10907 -0.35861 -0.06460 24 1PX 0.00381 -0.16387 0.05313 -0.01041 25 1PY -0.03317 0.00411 -0.27291 -0.01607 26 1PZ 0.00748 0.45130 0.04567 -0.00110 27 12 C 1S -0.04496 0.10604 -0.35984 0.06492 28 1PX 0.00373 0.16430 0.05138 0.01039 29 1PY 0.03316 0.00653 0.27298 -0.01629 30 1PZ 0.00742 -0.45099 0.04929 0.00106 31 13 H 1S 0.04083 -0.26968 0.33243 0.05573 32 14 H 1S 0.04075 0.27255 0.33046 -0.05604 33 15 H 1S 0.04562 0.42783 0.37235 0.05655 34 16 H 1S 0.04549 -0.42474 0.37611 -0.05688 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03116 0.98520 3 1PY -0.03052 -0.00303 1.08812 4 1PZ 0.03544 -0.02441 0.04790 1.07118 5 2 C 1S -0.03376 0.04143 -0.02943 0.01850 1.12398 6 1PX 0.04134 -0.22932 0.07201 -0.12787 -0.03122 7 1PY 0.02950 -0.07252 0.02697 -0.04470 0.03045 8 1PZ 0.01849 -0.12799 0.04446 -0.11507 0.03545 9 3 C 1S -0.00277 -0.00240 -0.01311 -0.00891 0.29852 10 1PX -0.00710 0.00219 -0.01877 -0.01477 -0.36435 11 1PY 0.00747 0.02565 0.01553 -0.00070 0.23840 12 1PZ -0.01580 -0.02080 -0.00115 -0.01489 0.25178 13 4 C 1S 0.29853 0.33374 0.25645 -0.27037 -0.00277 14 1PX -0.36383 0.19718 -0.34391 0.51639 -0.00708 15 1PY -0.23922 -0.30638 -0.06717 0.18131 -0.00749 16 1PZ 0.25179 0.62748 0.12835 0.07675 -0.01580 17 5 H 1S 0.55287 -0.07205 -0.80679 -0.10568 0.01343 18 6 H 1S 0.01343 -0.01324 0.00995 -0.00218 0.55287 19 7 H 1S 0.03982 0.05908 0.02673 -0.02002 -0.01270 20 8 H 1S -0.01270 -0.01419 -0.00703 0.02011 0.03981 21 9 H 1S 0.00452 -0.00089 0.01641 0.00242 0.55216 22 10 H 1S 0.55216 -0.24699 0.30622 0.70777 0.00452 23 11 C 1S -0.00427 -0.00868 -0.00409 -0.01254 0.01374 24 1PX -0.03245 0.00870 -0.00739 -0.01815 0.13453 25 1PY -0.00095 -0.02250 0.01015 -0.01457 0.01957 26 1PZ -0.01398 0.00303 -0.00282 -0.00980 0.04809 27 12 C 1S 0.01373 -0.10904 0.04816 -0.06667 -0.00427 28 1PX 0.13453 -0.40004 0.14874 -0.22196 -0.03244 29 1PY -0.01928 0.08538 -0.01710 0.04965 0.00088 30 1PZ 0.04804 -0.17389 0.05781 -0.09425 -0.01398 31 13 H 1S 0.00897 -0.03443 0.01415 -0.02080 -0.00043 32 14 H 1S -0.00044 -0.02488 0.00037 -0.01252 0.00896 33 15 H 1S 0.00881 -0.03340 0.01337 -0.01840 0.00666 34 16 H 1S 0.00667 -0.01391 0.00270 -0.01082 0.00883 6 7 8 9 10 6 1PX 0.98518 7 1PY 0.00283 1.08815 8 1PZ -0.02434 -0.04796 1.07112 9 3 C 1S 0.33427 -0.25569 -0.27043 1.10057 10 1PX 0.19570 0.34434 0.51680 0.05274 1.00950 11 1PY 0.30683 -0.06576 -0.18025 0.02905 0.02695 12 1PZ 0.62783 -0.12704 0.07672 -0.03461 -0.00519 13 4 C 1S -0.00242 0.01311 -0.00890 0.28490 0.01712 14 1PX 0.00221 0.01874 -0.01476 0.01608 0.36984 15 1PY -0.02567 0.01551 0.00068 0.48758 0.01465 16 1PZ -0.02080 0.00111 -0.01487 0.03092 0.24244 17 5 H 1S -0.01321 -0.00997 -0.00217 0.04892 0.00316 18 6 H 1S -0.07369 0.80666 -0.10548 -0.01343 0.01605 19 7 H 1S -0.01420 0.00700 0.02012 0.56722 0.42509 20 8 H 1S 0.05915 -0.02660 -0.02001 -0.01954 -0.00769 21 9 H 1S -0.24634 -0.30690 0.70771 0.00167 0.02994 22 10 H 1S -0.00084 -0.01641 0.00241 -0.01653 -0.03884 23 11 C 1S -0.10895 -0.04837 -0.06669 -0.00181 0.02101 24 1PX -0.39954 -0.14945 -0.22194 -0.00221 -0.00772 25 1PY -0.08618 -0.01757 -0.05014 -0.00068 0.02387 26 1PZ -0.17385 -0.05819 -0.09430 0.00572 0.00272 27 12 C 1S -0.00870 0.00407 -0.01255 -0.00625 0.03934 28 1PX 0.00860 0.00735 -0.01818 -0.01331 0.21621 29 1PY 0.02249 0.01021 0.01452 0.00011 -0.02907 30 1PZ 0.00303 0.00281 -0.00978 -0.00548 0.08630 31 13 H 1S -0.02492 -0.00043 -0.01253 0.00801 0.03161 32 14 H 1S -0.03436 -0.01420 -0.02079 0.00203 -0.00866 33 15 H 1S -0.01387 -0.00273 -0.01079 0.00072 0.02821 34 16 H 1S -0.03341 -0.01345 -0.01842 0.00161 -0.00247 11 12 13 14 15 11 1PY 0.99315 12 1PZ -0.02305 1.05071 13 4 C 1S -0.48754 0.03085 1.10057 14 1PX -0.01256 0.24245 0.05282 1.00961 15 1PY -0.64804 0.01668 -0.02893 -0.02690 0.99302 16 1PZ -0.01634 0.31145 -0.03461 -0.00526 0.02303 17 5 H 1S -0.06705 0.00971 -0.01343 0.01603 0.00253 18 6 H 1S -0.00251 -0.00266 0.04892 0.00300 0.06705 19 7 H 1S 0.38059 -0.56408 -0.01954 -0.00764 -0.01996 20 8 H 1S 0.01994 -0.01001 0.56721 0.42581 -0.37958 21 9 H 1S -0.00603 0.00070 -0.01653 -0.03880 -0.01712 22 10 H 1S 0.01704 -0.03440 0.00167 0.02993 0.00610 23 11 C 1S 0.00431 0.02367 -0.00625 0.03933 -0.00575 24 1PX 0.00047 -0.01325 -0.01329 0.21614 -0.02300 25 1PY 0.00601 0.02094 -0.00013 0.02955 -0.00578 26 1PZ 0.00785 0.00325 -0.00548 0.08631 -0.01102 27 12 C 1S 0.00583 0.02949 -0.00181 0.02103 -0.00427 28 1PX 0.02343 0.17260 -0.00221 -0.00765 -0.00050 29 1PY -0.00578 -0.02443 0.00068 -0.02390 0.00596 30 1PZ 0.01118 0.06743 0.00571 0.00272 -0.00784 31 13 H 1S 0.00798 0.03354 0.00203 -0.00865 0.00211 32 14 H 1S -0.00213 -0.00719 0.00802 0.03160 -0.00792 33 15 H 1S 0.00432 0.02076 0.00161 -0.00247 -0.00099 34 16 H 1S 0.00098 -0.00103 0.00072 0.02825 -0.00427 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S -0.00267 0.86534 18 6 H 1S 0.00971 0.00219 0.86534 19 7 H 1S -0.01000 -0.01274 -0.01991 0.86249 20 8 H 1S -0.56421 -0.01991 -0.01274 -0.01510 0.86250 21 9 H 1S -0.03439 0.00060 -0.00635 0.07758 0.00759 22 10 H 1S 0.00069 -0.00634 0.00060 0.00759 0.07758 23 11 C 1S 0.02947 0.00903 -0.00498 0.00421 0.00346 24 1PX 0.17246 -0.00542 -0.00255 0.02530 0.00329 25 1PY 0.02480 -0.01367 0.00106 0.00145 0.00007 26 1PZ 0.06740 -0.00214 -0.00025 0.00861 0.00160 27 12 C 1S 0.02367 -0.00498 0.00903 0.00346 0.00421 28 1PX -0.01319 -0.00257 -0.00547 0.00330 0.02531 29 1PY -0.02096 -0.00107 0.01366 -0.00006 -0.00140 30 1PZ 0.00323 -0.00024 -0.00215 0.00161 0.00861 31 13 H 1S -0.00719 -0.00197 0.00681 0.00015 0.00247 32 14 H 1S 0.03350 0.00681 -0.00197 0.00247 0.00014 33 15 H 1S -0.00104 -0.00232 0.00618 0.00670 0.00308 34 16 H 1S 0.02079 0.00620 -0.00233 0.00308 0.00670 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.04885 0.85079 23 11 C 1S 0.00530 -0.00851 1.11901 24 1PX 0.02221 -0.05382 -0.01119 1.02286 25 1PY -0.00134 -0.00740 0.05836 -0.00965 1.02274 26 1PZ 0.01233 -0.01925 -0.00609 -0.03903 -0.00817 27 12 C 1S -0.00851 0.00531 0.30557 0.07444 -0.49424 28 1PX -0.05383 0.02224 0.07346 0.66160 0.05310 29 1PY 0.00728 0.00137 0.49441 -0.05046 -0.64642 30 1PZ -0.01924 0.01235 0.03017 0.22473 0.02049 31 13 H 1S 0.00607 0.00584 0.55474 -0.38431 0.39838 32 14 H 1S 0.00585 0.00609 -0.00971 -0.01902 0.01498 33 15 H 1S 0.00107 0.00253 0.55444 0.14410 0.39649 34 16 H 1S 0.00253 0.00104 -0.00745 -0.01685 0.01201 26 27 28 29 30 26 1PZ 1.11570 27 12 C 1S 0.03041 1.11901 28 1PX 0.22479 -0.01105 1.02283 29 1PY -0.01968 -0.05839 0.00965 1.02278 30 1PZ 0.19356 -0.00605 -0.03901 0.00813 1.11573 31 13 H 1S 0.59501 -0.00971 -0.01901 -0.01503 -0.01896 32 14 H 1S -0.01897 0.55474 -0.38348 -0.39885 0.59523 33 15 H 1S -0.69519 -0.00744 -0.01682 -0.01204 0.00265 34 16 H 1S 0.00264 0.55444 0.14478 -0.39652 -0.69503 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S -0.02605 0.86255 33 15 H 1S -0.01059 0.07692 0.85615 34 16 H 1S 0.07691 -0.01059 -0.02617 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98520 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98518 7 1PY 0.00000 1.08815 8 1PZ 0.00000 0.00000 1.07112 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99315 12 1PZ 0.00000 1.05071 13 4 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00961 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99302 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02274 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02283 29 1PY 0.00000 0.00000 0.00000 1.02278 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98520 3 1PY 1.08812 4 1PZ 1.07118 5 2 C 1S 1.12398 6 1PX 0.98518 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.10057 10 1PX 1.00950 11 1PY 0.99315 12 1PZ 1.05071 13 4 C 1S 1.10057 14 1PX 1.00961 15 1PY 0.99302 16 1PZ 1.05069 17 5 H 1S 0.86534 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 H 1S 0.85080 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02286 25 1PY 1.02274 26 1PZ 1.11570 27 12 C 1S 1.11901 28 1PX 1.02283 29 1PY 1.02278 30 1PZ 1.11573 31 13 H 1S 0.86254 32 14 H 1S 0.86255 33 15 H 1S 0.85615 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153890 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850800 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280305 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862545 0.000000 0.000000 0.000000 14 H 0.000000 0.862554 0.000000 0.000000 15 H 0.000000 0.000000 0.856146 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268466 2 C -0.268426 3 C -0.153925 4 C -0.153890 5 H 0.134662 6 H 0.134658 7 H 0.137505 8 H 0.137504 9 H 0.149200 10 H 0.149207 11 C -0.280305 12 C -0.280341 13 H 0.137455 14 H 0.137446 15 H 0.143854 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C 0.015431 3 C -0.016419 4 C -0.016386 11 C 0.001005 12 C 0.000965 APT charges: 1 1 C -0.268466 2 C -0.268426 3 C -0.153925 4 C -0.153890 5 H 0.134662 6 H 0.134658 7 H 0.137505 8 H 0.137504 9 H 0.149200 10 H 0.149207 11 C -0.280305 12 C -0.280341 13 H 0.137455 14 H 0.137446 15 H 0.143854 16 H 0.143860 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C 0.015431 3 C -0.016419 4 C -0.016386 11 C 0.001005 12 C 0.000965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0003 Z= 0.1477 Tot= 0.5517 N-N= 1.440473082480D+02 E-N=-2.461446080926D+02 KE=-2.102706372915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952666 -0.971431 3 O -0.926207 -0.941252 4 O -0.805964 -0.818328 5 O -0.751841 -0.777568 6 O -0.656497 -0.680206 7 O -0.619264 -0.613090 8 O -0.588258 -0.586494 9 O -0.530475 -0.499588 10 O -0.512347 -0.489805 11 O -0.501741 -0.505144 12 O -0.462290 -0.453824 13 O -0.461050 -0.480589 14 O -0.440220 -0.447707 15 O -0.429255 -0.457711 16 O -0.327545 -0.360857 17 O -0.325332 -0.354731 18 V 0.017319 -0.260072 19 V 0.030663 -0.254564 20 V 0.098257 -0.218329 21 V 0.184945 -0.168033 22 V 0.193655 -0.188126 23 V 0.209696 -0.151703 24 V 0.210101 -0.237063 25 V 0.216293 -0.211603 26 V 0.218224 -0.178907 27 V 0.224919 -0.243694 28 V 0.229013 -0.244548 29 V 0.234956 -0.245864 30 V 0.238252 -0.189017 31 V 0.239727 -0.207085 32 V 0.244457 -0.201742 33 V 0.244615 -0.228608 34 V 0.249279 -0.209642 Total kinetic energy from orbitals=-2.102706372915D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.480 -0.009 60.148 -7.643 -0.009 24.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005073 -0.000005674 0.000000588 2 6 0.000016977 -0.000006078 -0.000017518 3 6 -0.000011804 0.000003057 0.000020902 4 6 -0.000005874 0.000020931 -0.000009358 5 1 0.000002502 -0.000002686 0.000001381 6 1 0.000007259 0.000000036 -0.000001085 7 1 -0.000003104 -0.000000613 -0.000002959 8 1 0.000004122 -0.000000158 0.000002399 9 1 -0.000011648 0.000001000 -0.000004495 10 1 -0.000004765 0.000000708 0.000005331 11 6 0.000029861 -0.000006656 0.000012756 12 6 -0.000002902 0.000006442 -0.000011780 13 1 -0.000002879 -0.000003441 -0.000000722 14 1 0.000000547 -0.000003403 0.000006150 15 1 -0.000006173 0.000000693 0.000002725 16 1 -0.000007045 -0.000004158 -0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029861 RMS 0.000008714 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 0.337285 -1.405090 0.509390 2 6 0 0.334250 1.405566 0.509597 3 6 0 1.234536 0.700958 -0.283064 4 6 0 1.236014 -0.698470 -0.283169 5 1 0 0.236663 -2.477254 0.401537 6 1 0 0.231441 2.477556 0.402034 7 1 0 1.823773 1.227479 -1.033103 8 1 0 1.826206 -1.223598 -1.033443 9 1 0 0.049919 1.043847 1.493676 10 1 0 0.052127 -1.044191 1.493511 11 6 0 -1.467582 0.696806 -0.243428 12 6 0 -1.466203 -0.699560 -0.243118 13 1 0 -2.022149 1.242605 0.510296 14 1 0 -2.019636 -1.246058 0.510910 15 1 0 -1.330409 1.239009 -1.171791 16 1 0 -1.328130 -1.241892 -1.171256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.810658 0.000000 3 C 2.422495 1.391150 0.000000 4 C 1.391106 2.422525 1.399429 0.000000 5 H 1.082263 3.885550 3.400804 2.152115 0.000000 6 H 3.885571 1.082267 2.152175 3.400855 4.954813 7 H 3.394017 2.151817 1.089487 2.148753 4.278102 8 H 2.151780 3.394025 2.148734 1.089493 2.481424 9 H 2.654938 1.086322 2.162799 2.756750 3.691314 10 H 1.086304 2.654993 2.756784 2.162800 1.811113 11 C 2.870932 2.077496 2.702413 3.042665 3.659931 12 C 2.077646 2.870500 3.042539 2.702515 2.544707 13 H 3.546438 2.362028 3.395409 3.874660 4.353323 14 H 2.362281 3.545686 3.874391 3.395537 2.572682 15 H 3.549484 2.371898 2.767360 3.336166 4.329168 16 H 2.371669 3.549339 3.336287 2.767461 2.539365 6 7 8 9 10 6 H 0.000000 7 H 2.481497 0.000000 8 H 4.278131 2.451078 0.000000 9 H 1.811119 3.092716 3.831818 0.000000 10 H 3.691365 3.831839 3.092739 2.088040 0.000000 11 C 2.544478 3.426109 3.893728 2.332548 2.890942 12 C 3.659547 3.893777 3.426250 2.890425 2.332376 13 H 2.572060 4.144083 4.824430 2.302175 3.240181 14 H 4.352528 4.824329 4.144397 3.239221 2.301837 15 H 2.539744 3.157251 4.005970 3.008008 3.772034 16 H 4.329179 4.006417 3.157398 3.771669 3.007520 11 12 13 14 15 11 C 0.000000 12 C 1.396367 0.000000 13 H 1.083301 2.156088 0.000000 14 H 2.156040 1.083285 2.488664 0.000000 15 H 1.083816 2.153816 1.818772 3.079298 0.000000 16 H 2.153802 1.083802 3.079286 1.818758 2.480902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150644 3.9045720 2.4737322 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1647652249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.050546 -0.000051 0.008200 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) = 0.111550300177 A.U. after 14 cycles NFock= 13 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=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015825140 0.003649118 -0.003213007 2 6 -0.015796667 -0.003690062 -0.003235835 3 6 0.002130372 -0.005690690 -0.002591412 4 6 0.002124032 0.005719541 -0.002620000 5 1 -0.000254618 0.000201434 -0.000172058 6 1 -0.000248595 -0.000204238 -0.000174246 7 1 0.000438725 0.000181066 0.000565407 8 1 0.000446409 -0.000181107 0.000570747 9 1 0.001136900 0.000426084 0.000473147 10 1 0.001145315 -0.000422075 0.000483383 11 6 0.014025277 0.008165554 0.005675792 12 6 0.014006400 -0.008140507 0.005646630 13 1 -0.000801345 -0.000328332 -0.000483784 14 1 -0.000797827 0.000319051 -0.000476765 15 1 -0.000863117 -0.000320880 -0.000220111 16 1 -0.000866123 0.000316041 -0.000227888 ------------------------------------------------------------------- Cartesian Forces: Max 0.015825140 RMS 0.005070123 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 = 0.000020151 at pt 45 Maximum DWI gradient std dev = 0.028279040 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319993 -1.401096 0.505597 2 6 0 0.316977 1.401539 0.505786 3 6 0 1.236817 0.694794 -0.285854 4 6 0 1.238277 -0.692287 -0.285974 5 1 0 0.233797 -2.475023 0.399396 6 1 0 0.228640 2.475324 0.399869 7 1 0 1.830131 1.230263 -1.025782 8 1 0 1.832639 -1.226370 -1.026067 9 1 0 0.064560 1.048946 1.502212 10 1 0 0.066867 -1.049250 1.502101 11 6 0 -1.452134 0.705481 -0.237143 12 6 0 -1.450775 -0.708217 -0.236865 13 1 0 -2.034036 1.239220 0.504907 14 1 0 -2.031473 -1.242752 0.505543 15 1 0 -1.341861 1.235701 -1.176221 16 1 0 -1.339638 -1.238611 -1.175735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.802636 0.000000 3 C 2.420684 1.404382 0.000000 4 C 1.404364 2.420699 1.387081 0.000000 5 H 1.082603 3.878914 3.394607 2.157976 0.000000 6 H 3.878937 1.082606 2.157991 3.394629 4.950350 7 H 3.398482 2.159784 1.089147 2.143316 4.278850 8 H 2.159773 3.398486 2.143313 1.089151 2.479390 9 H 2.657291 1.086692 2.167208 2.758099 3.696377 10 H 1.086687 2.657361 2.758125 2.167218 1.810152 11 C 2.851274 2.041126 2.689414 3.032235 3.655565 12 C 2.041311 2.850885 3.032159 2.689548 2.522740 13 H 3.537332 2.356610 3.408839 3.881268 4.353137 14 H 2.356792 3.536594 3.880994 3.408926 2.580932 15 H 3.541605 2.368204 2.781171 3.341675 4.328365 16 H 2.368049 3.541509 3.341866 2.781329 2.546655 6 7 8 9 10 6 H 0.000000 7 H 2.479401 0.000000 8 H 4.278860 2.456634 0.000000 9 H 1.810148 3.088829 3.833453 0.000000 10 H 3.696446 3.833467 3.088844 2.098198 0.000000 11 C 2.522525 3.416228 3.891553 2.333171 2.900244 12 C 3.655243 3.891585 3.416450 2.899698 2.333140 13 H 2.580444 4.156305 4.834686 2.331293 3.262711 14 H 4.352398 4.834536 4.156617 3.261684 2.331008 15 H 2.546998 3.175562 4.020173 3.030989 3.791955 16 H 4.328435 4.020605 3.175830 3.791582 3.030663 11 12 13 14 15 11 C 0.000000 12 C 1.413698 0.000000 13 H 1.083570 2.164007 0.000000 14 H 2.163984 1.083562 2.481973 0.000000 15 H 1.084048 2.161729 1.818050 3.073536 0.000000 16 H 2.161737 1.084042 3.073499 1.818062 2.474314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260618 3.9383507 2.4887786 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2411477000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000207 -0.000001 0.000165 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293118490 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-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 -0.032920043 0.007822652 -0.007423477 2 6 -0.032902067 -0.007880654 -0.007439730 3 6 0.004044760 -0.010444606 -0.005164345 4 6 0.004018395 0.010458635 -0.005166939 5 1 -0.000490272 0.000406303 -0.000359734 6 1 -0.000486047 -0.000406378 -0.000360220 7 1 0.001041698 0.000453531 0.001253573 8 1 0.001044720 -0.000451424 0.001255762 9 1 0.002346544 0.000873431 0.001117539 10 1 0.002352293 -0.000868436 0.001118207 11 6 0.029491626 0.016288785 0.012097271 12 6 0.029502602 -0.016241574 0.012073135 13 1 -0.001758974 -0.000650360 -0.000959539 14 1 -0.001758266 0.000642971 -0.000958396 15 1 -0.001760512 -0.000638201 -0.000540039 16 1 -0.001766456 0.000635324 -0.000543070 ------------------------------------------------------------------- Cartesian Forces: Max 0.032920043 RMS 0.010511989 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 = 0.000013480 at pt 17 Maximum DWI gradient std dev = 0.010498539 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.52258 # 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 0.302611 -1.397018 0.501570 2 6 0 0.299604 1.397431 0.501751 3 6 0 1.238924 0.689441 -0.288580 4 6 0 1.240370 -0.686927 -0.288701 5 1 0 0.230767 -2.472684 0.397165 6 1 0 0.225632 2.472985 0.397636 7 1 0 1.837062 1.233332 -1.017757 8 1 0 1.839588 -1.229426 -1.018032 9 1 0 0.079025 1.054283 1.509734 10 1 0 0.081362 -1.054556 1.509629 11 6 0 -1.436534 0.714015 -0.230705 12 6 0 -1.435167 -0.716726 -0.230438 13 1 0 -2.045428 1.235318 0.499257 14 1 0 -2.042860 -1.238891 0.499897 15 1 0 -1.352732 1.231845 -1.180016 16 1 0 -1.350545 -1.234773 -1.179548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.794450 0.000000 3 C 2.419572 1.417108 0.000000 4 C 1.417092 2.419587 1.376369 0.000000 5 H 1.083106 3.872139 3.389050 2.163016 0.000000 6 H 3.872163 1.083110 2.163026 3.389070 4.945671 7 H 3.403181 2.167859 1.088709 2.138916 4.279807 8 H 2.167851 3.403185 2.138913 1.088711 2.477252 9 H 2.659937 1.087397 2.170807 2.759511 3.701396 10 H 1.087389 2.660016 2.759534 2.170815 1.808587 11 C 2.831486 2.004426 2.676197 3.021890 3.650913 12 C 2.004621 2.831111 3.021828 2.676338 2.500522 13 H 3.527391 2.350630 3.421350 3.887463 4.352099 14 H 2.350796 3.526661 3.887193 3.421426 2.588857 15 H 3.532536 2.363467 2.793840 3.346686 4.326488 16 H 2.363346 3.532457 3.346905 2.794027 2.553232 6 7 8 9 10 6 H 0.000000 7 H 2.477253 0.000000 8 H 4.279815 2.462760 0.000000 9 H 1.808582 3.083985 3.834646 0.000000 10 H 3.701471 3.834657 3.083992 2.108841 0.000000 11 C 2.500317 3.406696 3.889708 2.332773 2.908714 12 C 3.650614 3.889741 3.406933 2.908169 2.332772 13 H 2.588409 4.168341 4.844634 2.359479 3.284450 14 H 4.351384 4.844478 4.168646 3.283416 2.359207 15 H 2.553557 3.193919 4.034229 3.052247 3.810308 16 H 4.326582 4.034670 3.194224 3.809946 3.051969 11 12 13 14 15 11 C 0.000000 12 C 1.430741 0.000000 13 H 1.084137 2.171485 0.000000 14 H 2.171464 1.084130 2.474210 0.000000 15 H 1.084602 2.169198 1.816535 3.066419 0.000000 16 H 2.169210 1.084594 3.066366 1.816551 2.466619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373041 3.9732069 2.5036734 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3275871413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100371447816 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046287994 0.011377056 -0.011344267 2 6 -0.046263595 -0.011458830 -0.011361820 3 6 0.004989365 -0.012401859 -0.006882007 4 6 0.004959120 0.012416853 -0.006881347 5 1 -0.000732585 0.000571616 -0.000532256 6 1 -0.000727991 -0.000571851 -0.000532351 7 1 0.001585592 0.000716108 0.001897193 8 1 0.001588746 -0.000713188 0.001898725 9 1 0.003166069 0.001238874 0.001417835 10 1 0.003172002 -0.001232080 0.001419069 11 6 0.041951296 0.021977149 0.017465245 12 6 0.041976071 -0.021907654 0.017440011 13 1 -0.002369489 -0.000982738 -0.001336842 14 1 -0.002369199 0.000974159 -0.001336242 15 1 -0.002314843 -0.000965863 -0.000663740 16 1 -0.002322564 0.000962247 -0.000667203 ------------------------------------------------------------------- Cartesian Forces: Max 0.046287994 RMS 0.014734149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006501108 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.78387 # 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 0.285134 -1.392663 0.497090 2 6 0 0.282137 1.393044 0.497266 3 6 0 1.240673 0.685095 -0.291105 4 6 0 1.242109 -0.682576 -0.291225 5 1 0 0.227246 -2.470125 0.394661 6 1 0 0.222131 2.470424 0.395133 7 1 0 1.844446 1.236735 -1.008975 8 1 0 1.846985 -1.232816 -1.009245 9 1 0 0.092761 1.059722 1.515994 10 1 0 0.095123 -1.059965 1.515895 11 6 0 -1.420583 0.722099 -0.224019 12 6 0 -1.419206 -0.724783 -0.223760 13 1 0 -2.055862 1.230882 0.493531 14 1 0 -2.053293 -1.234493 0.494173 15 1 0 -1.362642 1.227464 -1.182958 16 1 0 -1.360489 -1.230408 -1.182506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.785709 0.000000 3 C 2.418964 1.428815 0.000000 4 C 1.428799 2.418981 1.367672 0.000000 5 H 1.083867 3.864921 3.384187 2.166960 0.000000 6 H 3.864945 1.083872 2.166967 3.384206 4.940551 7 H 3.407847 2.175777 1.088203 2.135821 4.280928 8 H 2.175770 3.407854 2.135819 1.088205 2.474963 9 H 2.662586 1.088473 2.173397 2.760914 3.706115 10 H 1.088464 2.662675 2.760937 2.173404 1.806425 11 C 2.810994 1.967149 2.662358 3.011238 3.645325 12 C 1.967349 2.810629 3.011187 2.662504 2.477795 13 H 3.516144 2.343619 3.432300 3.892786 4.349691 14 H 2.343773 3.515423 3.892518 3.432367 2.595679 15 H 3.521760 2.357089 2.804785 3.350847 4.323053 16 H 2.356999 3.521697 3.351088 2.804999 2.558370 6 7 8 9 10 6 H 0.000000 7 H 2.474957 0.000000 8 H 4.280936 2.469553 0.000000 9 H 1.806418 3.078182 3.835344 0.000000 10 H 3.706196 3.835353 3.078186 2.119689 0.000000 11 C 2.477599 3.397266 3.887836 2.330631 2.915547 12 C 3.645046 3.887871 3.397512 2.915003 2.330651 13 H 2.595264 4.179708 4.853902 2.385646 3.304534 14 H 4.348997 4.853741 4.180005 3.303497 2.385386 15 H 2.558677 3.211818 4.047822 3.070941 3.826385 16 H 4.323168 4.048273 3.212152 3.826033 3.070704 11 12 13 14 15 11 C 0.000000 12 C 1.446882 0.000000 13 H 1.085043 2.178179 0.000000 14 H 2.178159 1.085035 2.465377 0.000000 15 H 1.085503 2.175897 1.814161 3.057941 0.000000 16 H 2.175911 1.085494 3.057873 1.814179 2.457872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499723 4.0104846 2.5190331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4352611462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915959512650E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.10D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054827137 0.014188619 -0.014761392 2 6 -0.054795117 -0.014285102 -0.014780304 3 6 0.004814140 -0.011835744 -0.007527097 4 6 0.004785820 0.011850268 -0.007525333 5 1 -0.001004289 0.000719694 -0.000701377 6 1 -0.000999346 -0.000720365 -0.000701337 7 1 0.001975523 0.000928650 0.002427727 8 1 0.001978873 -0.000925088 0.002429074 9 1 0.003497675 0.001461637 0.001366803 10 1 0.003503935 -0.001454249 0.001367950 11 6 0.050497590 0.024512958 0.021352520 12 6 0.050530562 -0.024428507 0.021326088 13 1 -0.002526532 -0.001275740 -0.001559728 14 1 -0.002526929 0.001266488 -0.001559119 15 1 -0.002447940 -0.001254176 -0.000575396 16 1 -0.002456826 0.001250657 -0.000579079 ------------------------------------------------------------------- Cartesian Forces: Max 0.054827137 RMS 0.017438229 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004529800 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.04515 # 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 0.267616 -1.388023 0.492137 2 6 0 0.264629 1.388374 0.492306 3 6 0 1.242034 0.681678 -0.293408 4 6 0 1.243462 -0.679154 -0.293528 5 1 0 0.223090 -2.467326 0.391820 6 1 0 0.217994 2.467622 0.392291 7 1 0 1.852149 1.240439 -0.999448 8 1 0 1.854701 -1.236505 -0.999713 9 1 0 0.105456 1.065146 1.520874 10 1 0 0.107841 -1.065363 1.520779 11 6 0 -1.404299 0.729655 -0.217085 12 6 0 -1.402911 -0.732312 -0.216834 13 1 0 -2.065023 1.225964 0.487877 14 1 0 -2.062457 -1.229609 0.488522 15 1 0 -1.371319 1.222608 -1.184950 16 1 0 -1.369199 -1.225564 -1.184511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.776398 0.000000 3 C 2.418725 1.439474 0.000000 4 C 1.439458 2.418744 1.360833 0.000000 5 H 1.084869 3.857232 3.379942 2.169889 0.000000 6 H 3.857256 1.084875 2.169894 3.379961 4.934950 7 H 3.412386 2.183446 1.087634 2.133931 4.282170 8 H 2.183440 3.412395 2.133929 1.087636 2.472536 9 H 2.665077 1.089846 2.174966 2.762190 3.710385 10 H 1.089836 2.665176 2.762213 2.174972 1.803700 11 C 2.789777 1.929369 2.647868 3.000204 3.638660 12 C 1.929574 2.789423 3.000161 2.648018 2.454509 13 H 3.503449 2.335311 3.441407 3.896941 4.345697 14 H 2.335454 3.502738 3.896677 3.441468 2.600965 15 H 3.509148 2.348828 2.813729 3.353866 4.317865 16 H 2.348767 3.509100 3.354128 2.813968 2.561675 6 7 8 9 10 6 H 0.000000 7 H 2.472526 0.000000 8 H 4.282178 2.476945 0.000000 9 H 1.803691 3.071431 3.835468 0.000000 10 H 3.710472 3.835477 3.071432 2.130510 0.000000 11 C 2.454323 3.387838 3.885792 2.326460 2.920416 12 C 3.638399 3.885827 3.388089 2.919873 2.326498 13 H 2.600580 4.190058 4.862193 2.409134 3.322409 14 H 4.345023 4.862029 4.190348 3.321370 2.408884 15 H 2.561965 3.228851 4.060635 3.086608 3.839752 16 H 4.317998 4.061096 3.229211 3.839410 3.086407 11 12 13 14 15 11 C 0.000000 12 C 1.461968 0.000000 13 H 1.086209 2.184000 0.000000 14 H 2.183980 1.086200 2.455575 0.000000 15 H 1.086671 2.181733 1.810963 3.048204 0.000000 16 H 2.181749 1.086662 3.048121 1.810984 2.448173 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644302 4.0504939 2.5350153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5678961976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817177032923E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059540541 0.016277805 -0.017603182 2 6 -0.059501253 -0.016381497 -0.017622227 3 6 0.003925481 -0.010020068 -0.007431391 4 6 0.003901507 0.010032698 -0.007429042 5 1 -0.001285003 0.000843818 -0.000863603 6 1 -0.001279845 -0.000844990 -0.000863536 7 1 0.002219398 0.001086759 0.002844594 8 1 0.002222885 -0.001082814 0.002845857 9 1 0.003458667 0.001560511 0.001103197 10 1 0.003464961 -0.001553228 0.001104192 11 6 0.055822489 0.024765803 0.023975005 12 6 0.055859807 -0.024672764 0.023948185 13 1 -0.002355617 -0.001503311 -0.001638738 14 1 -0.002356699 0.001494142 -0.001638205 15 1 -0.002273377 -0.001479019 -0.000363703 16 1 -0.002282858 0.001476154 -0.000367403 ------------------------------------------------------------------- Cartesian Forces: Max 0.059540541 RMS 0.018979176 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 = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303604 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30642 # 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 0.250109 -1.383126 0.486717 2 6 0 0.247135 1.383446 0.486882 3 6 0 1.243004 0.679050 -0.295488 4 6 0 1.244426 -0.676524 -0.295607 5 1 0 0.218218 -2.464295 0.388593 6 1 0 0.213139 2.464586 0.389065 7 1 0 1.860065 1.244400 -0.989179 8 1 0 1.862629 -1.240452 -0.989439 9 1 0 0.116895 1.070466 1.524351 10 1 0 0.119300 -1.070659 1.524259 11 6 0 -1.387732 0.736654 -0.209919 12 6 0 -1.386333 -0.739284 -0.209676 13 1 0 -2.072715 1.220636 0.482442 14 1 0 -2.070153 -1.224311 0.483088 15 1 0 -1.378575 1.217342 -1.185978 16 1 0 -1.376488 -1.220306 -1.185552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.766574 0.000000 3 C 2.418730 1.449149 0.000000 4 C 1.449132 2.418750 1.355574 0.000000 5 H 1.086081 3.849105 3.376207 2.171948 0.000000 6 H 3.849129 1.086088 2.171952 3.376226 4.928884 7 H 3.416741 2.190807 1.087010 2.133073 4.283496 8 H 2.190803 3.416752 2.133071 1.087012 2.469991 9 H 2.667310 1.091449 2.175579 2.763249 3.714128 10 H 1.091439 2.667420 2.763272 2.175583 1.800484 11 C 2.767904 1.891206 2.632757 2.988757 3.630891 12 C 1.891412 2.767561 2.988720 2.632910 2.430674 13 H 3.489284 2.325560 3.448548 3.899743 4.340034 14 H 2.325693 3.488586 3.899483 3.448603 2.604444 15 H 3.494704 2.338585 2.820533 3.355536 4.310856 16 H 2.338549 3.494669 3.355817 2.820796 2.562914 6 7 8 9 10 6 H 0.000000 7 H 2.469975 0.000000 8 H 4.283504 2.484853 0.000000 9 H 1.800474 3.063777 3.834981 0.000000 10 H 3.714220 3.834988 3.063773 2.141127 0.000000 11 C 2.430498 3.378348 3.883484 2.320135 2.923166 12 C 3.630645 3.883520 3.378603 2.922625 2.320188 13 H 2.604085 4.199165 4.869325 2.429509 3.337716 14 H 4.339381 4.869159 4.199449 3.336676 2.429269 15 H 2.563188 3.244727 4.072443 3.099014 3.850190 16 H 4.311005 4.072912 3.245111 3.849858 3.098847 11 12 13 14 15 11 C 0.000000 12 C 1.475939 0.000000 13 H 1.087568 2.188934 0.000000 14 H 2.188913 1.087558 2.444948 0.000000 15 H 1.088042 2.186689 1.807059 3.037388 0.000000 16 H 2.186705 1.088031 3.037290 1.807082 2.437649 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808580 4.0933327 2.5516862 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7272183885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712728185463E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 -0.061495794 0.017657461 -0.019816382 2 6 -0.061449940 -0.017762966 -0.019834451 3 6 0.002719013 -0.007920687 -0.006936149 4 6 0.002699691 0.007930774 -0.006933391 5 1 -0.001549053 0.000935472 -0.001012597 6 1 -0.001543817 -0.000937116 -0.001012573 7 1 0.002347405 0.001194113 0.003164929 8 1 0.002350949 -0.001190004 0.003166145 9 1 0.003183618 0.001570457 0.000745760 10 1 0.003189662 -0.001563708 0.000746542 11 6 0.058669672 0.023660113 0.025586592 12 6 0.058709153 -0.023563354 0.025560274 13 1 -0.001993324 -0.001660089 -0.001604310 14 1 -0.001995004 0.001651491 -0.001603921 15 1 -0.001916327 -0.001637240 -0.000106450 16 1 -0.001925905 0.001635283 -0.000110019 ------------------------------------------------------------------- Cartesian Forces: Max 0.061495794 RMS 0.019695517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475525 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56770 # 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 0.232662 -1.378018 0.480858 2 6 0 0.229701 1.378309 0.481018 3 6 0 1.243597 0.677057 -0.297358 4 6 0 1.245014 -0.674528 -0.297476 5 1 0 0.212601 -2.461063 0.384950 6 1 0 0.207540 2.461348 0.385422 7 1 0 1.868120 1.248578 -0.978154 8 1 0 1.870696 -1.244617 -0.978410 9 1 0 0.126959 1.075631 1.526479 10 1 0 0.129384 -1.075803 1.526389 11 6 0 -1.370939 0.743097 -0.202546 12 6 0 -1.369529 -0.745698 -0.202310 13 1 0 -2.078855 1.214974 0.477349 14 1 0 -2.076299 -1.218677 0.477996 15 1 0 -1.384326 1.211728 -1.186090 16 1 0 -1.382271 -1.214698 -1.185676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756329 0.000000 3 C 2.418872 1.457947 0.000000 4 C 1.457930 2.418895 1.351585 0.000000 5 H 1.087468 3.840613 3.372876 2.173314 0.000000 6 H 3.840635 1.087476 2.173316 3.372895 4.922414 7 H 3.420884 2.197823 1.086347 2.133054 4.284885 8 H 2.197821 3.420897 2.133053 1.086348 2.467341 9 H 2.669249 1.093233 2.175344 2.764039 3.717342 10 H 1.093223 2.669369 2.764063 2.175348 1.796874 11 C 2.745488 1.852783 2.617088 2.976891 3.622070 12 C 1.852988 2.745156 2.976860 2.617242 2.406343 13 H 3.473720 2.314330 3.453724 3.901112 4.332731 14 H 2.314454 3.473037 3.900857 3.453777 2.606001 15 H 3.478528 2.326388 2.825190 3.355745 4.302062 16 H 2.326374 3.478506 3.356043 2.825474 2.562013 6 7 8 9 10 6 H 0.000000 7 H 2.467322 0.000000 8 H 4.284893 2.493197 0.000000 9 H 1.796862 3.055280 3.833881 0.000000 10 H 3.717439 3.833887 3.055272 2.151435 0.000000 11 C 2.406178 3.368766 3.880873 2.311667 2.923796 12 C 3.621840 3.880908 3.369022 2.923256 2.311733 13 H 2.605667 4.206926 4.875221 2.446570 3.350293 14 H 4.332098 4.875055 4.207204 3.349255 2.446339 15 H 2.562272 3.259295 4.083128 3.108140 3.857675 16 H 4.302227 4.083606 3.259701 3.857352 3.108004 11 12 13 14 15 11 C 0.000000 12 C 1.488796 0.000000 13 H 1.089068 2.193015 0.000000 14 H 2.192995 1.089059 2.433653 0.000000 15 H 1.089566 2.190790 1.802612 3.025703 0.000000 16 H 2.190806 1.089556 3.025589 1.802636 2.426426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992931 4.1389576 2.5690456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9133976546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606409118398E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061383922 0.018343674 -0.021368533 2 6 -0.061332374 -0.018446949 -0.021384664 3 6 0.001440961 -0.006008118 -0.006254329 4 6 0.001425662 0.006015507 -0.006251250 5 1 -0.001775462 0.000989517 -0.001143816 6 1 -0.001770268 -0.000991568 -0.001143855 7 1 0.002386831 0.001256039 0.003403688 8 1 0.002390329 -0.001251924 0.003404894 9 1 0.002775522 0.001522627 0.000370999 10 1 0.002781081 -0.001516624 0.000371536 11 6 0.059529750 0.021789925 0.026352578 12 6 0.059570272 -0.021693367 0.026327662 13 1 -0.001541041 -0.001749508 -0.001486610 14 1 -0.001543181 0.001741763 -0.001486429 15 1 -0.001472438 -0.001734104 0.000145723 16 1 -0.001481723 0.001733112 0.000142404 ------------------------------------------------------------------- Cartesian Forces: Max 0.061383922 RMS 0.019787920 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= -0.0038853633 Current lowest Hessian eigenvalue = 0.0003142258 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967026 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82899 # 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 0.215316 -1.372757 0.474592 2 6 0 0.212371 1.373019 0.474747 3 6 0 1.243834 0.675550 -0.299038 4 6 0 1.245247 -0.673020 -0.299155 5 1 0 0.206243 -2.457676 0.380858 6 1 0 0.201199 2.457954 0.381330 7 1 0 1.876275 1.252945 -0.966333 8 1 0 1.878862 -1.248969 -0.966585 9 1 0 0.135617 1.080631 1.527359 10 1 0 0.138059 -1.080783 1.527272 11 6 0 -1.353978 0.749002 -0.194987 12 6 0 -1.352557 -0.751576 -0.194758 13 1 0 -2.083448 1.209045 0.472696 14 1 0 -2.080900 -1.212773 0.473343 15 1 0 -1.388571 1.205811 -1.185375 16 1 0 -1.386546 -1.208783 -1.184972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745778 0.000000 3 C 2.419074 1.465989 0.000000 4 C 1.465973 2.419098 1.348571 0.000000 5 H 1.088999 3.831851 3.369861 2.174154 0.000000 6 H 3.831872 1.089006 2.174155 3.369880 4.915633 7 H 3.424815 2.204474 1.085655 2.133696 4.286331 8 H 2.204473 3.424830 2.133696 1.085656 2.464596 9 H 2.670915 1.095160 2.174388 2.764548 3.720091 10 H 1.095149 2.671044 2.764571 2.174390 1.792972 11 C 2.722661 1.814219 2.600933 2.964620 3.612295 12 C 1.814420 2.722341 2.964593 2.601087 2.381589 13 H 3.456881 2.301669 3.457022 3.901043 4.323883 14 H 2.301783 3.456214 3.900794 3.457071 2.605640 15 H 3.460774 2.312354 2.827778 3.354458 4.291580 16 H 2.312359 3.460767 3.354772 2.828082 2.559010 6 7 8 9 10 6 H 0.000000 7 H 2.464573 0.000000 8 H 4.286340 2.501915 0.000000 9 H 1.792959 3.045995 3.832193 0.000000 10 H 3.720192 3.832198 3.045982 2.161416 0.000000 11 C 2.381436 3.359087 3.877952 2.301163 2.922408 12 C 3.612079 3.877987 3.359343 2.921872 2.301239 13 H 2.605328 4.213328 4.879884 2.460296 3.360140 14 H 4.323271 4.879719 4.213599 3.359107 2.460075 15 H 2.559257 3.272525 4.092669 3.114121 3.862327 16 H 4.291759 4.093153 3.272950 3.862012 3.114012 11 12 13 14 15 11 C 0.000000 12 C 1.500579 0.000000 13 H 1.090673 2.196300 0.000000 14 H 2.196279 1.090663 2.421819 0.000000 15 H 1.091210 2.194079 1.797794 3.013339 0.000000 16 H 2.194095 1.091200 3.013209 1.797819 2.414595 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196722 4.1872461 2.5870477 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1256139460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501170966238E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059578282 0.018348189 -0.022233057 2 6 -0.059522050 -0.018445969 -0.022246420 3 6 0.000226410 -0.004438224 -0.005498343 4 6 0.000214164 0.004443060 -0.005494992 5 1 -0.001948706 0.001002846 -0.001254272 6 1 -0.001943664 -0.001005192 -0.001254383 7 1 0.002358217 0.001277547 0.003569613 8 1 0.002361575 -0.001273559 0.003570824 9 1 0.002306775 0.001441319 0.000024599 10 1 0.002311684 -0.001436147 0.000024861 11 6 0.058669483 0.019478391 0.026356962 12 6 0.058710421 -0.019385368 0.026334284 13 1 -0.001068044 -0.001777896 -0.001311154 14 1 -0.001070485 0.001771118 -0.001311204 15 1 -0.001009407 -0.001777164 0.000362837 16 1 -0.001018094 0.001777048 0.000359844 ------------------------------------------------------------------- Cartesian Forces: Max 0.059578282 RMS 0.019353629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660488 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09028 # 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 0.198107 -1.367404 0.467949 2 6 0 0.195179 1.367638 0.468101 3 6 0 1.243738 0.674408 -0.300549 4 6 0 1.245147 -0.671876 -0.300665 5 1 0 0.199157 -2.454189 0.376268 6 1 0 0.194130 2.454458 0.376740 7 1 0 1.884529 1.257483 -0.953631 8 1 0 1.887129 -1.253494 -0.953879 9 1 0 0.142902 1.085499 1.527115 10 1 0 0.145361 -1.085634 1.527028 11 6 0 -1.336900 0.754391 -0.187263 12 6 0 -1.335466 -0.756939 -0.187040 13 1 0 -2.086557 1.202892 0.468553 14 1 0 -2.084017 -1.206642 0.469200 15 1 0 -1.391368 1.199607 -1.183937 16 1 0 -1.389372 -1.202578 -1.183544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.735044 0.000000 3 C 2.419282 1.473386 0.000000 4 C 1.473370 2.419308 1.346284 0.000000 5 H 1.090646 3.822933 3.367098 2.174621 0.000000 6 H 3.822953 1.090654 2.174621 3.367117 4.908650 7 H 3.428548 2.210737 1.084946 2.134854 4.287846 8 H 2.210739 3.428565 2.134853 1.084947 2.461750 9 H 2.672379 1.097199 2.172829 2.764794 3.722500 10 H 1.097189 2.672518 2.764817 2.172829 1.788878 11 C 2.699549 1.775625 2.584361 2.951960 3.601670 12 C 1.775818 2.699244 2.951937 2.584514 2.356490 13 H 3.438912 2.287676 3.458565 3.899577 4.313612 14 H 2.287780 3.438264 3.899335 3.458612 2.603439 15 H 3.441614 2.296649 2.828425 3.351690 4.279514 16 H 2.296669 3.441620 3.352018 2.828748 2.554011 6 7 8 9 10 6 H 0.000000 7 H 2.461724 0.000000 8 H 4.287855 2.510978 0.000000 9 H 1.788864 3.035942 3.829954 0.000000 10 H 3.722606 3.829957 3.035924 2.171135 0.000000 11 C 2.356349 3.349333 3.874747 2.288785 2.919175 12 C 3.601470 3.874781 3.349586 2.918643 2.288868 13 H 2.603149 4.218426 4.883372 2.470794 3.367370 14 H 4.313022 4.883208 4.218690 3.366343 2.470580 15 H 2.554245 3.284493 4.101118 3.117179 3.864349 16 H 4.279706 4.101608 3.284935 3.864043 3.117094 11 12 13 14 15 11 C 0.000000 12 C 1.511331 0.000000 13 H 1.092352 2.198835 0.000000 14 H 2.198813 1.092342 2.409536 0.000000 15 H 1.092951 2.196588 1.792769 3.000443 0.000000 16 H 2.196601 1.092940 3.000296 1.792793 2.402186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418778 4.2380511 2.6056207 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3625701593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399601225490E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-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 -0.056241025 0.017667832 -0.022375741 2 6 -0.056181356 -0.017757235 -0.022385648 3 6 -0.000850260 -0.003216003 -0.004721387 4 6 -0.000860417 0.003218589 -0.004717819 5 1 -0.002057208 0.000973203 -0.001341879 6 1 -0.002052425 -0.000975712 -0.001342056 7 1 0.002276015 0.001262031 0.003665457 8 1 0.002279140 -0.001258270 0.003666685 9 1 0.001827547 0.001344867 -0.000266889 10 1 0.001831697 -0.001340514 -0.000266916 11 6 0.056194221 0.016880848 0.025624722 12 6 0.056235051 -0.016794414 0.025605005 13 1 -0.000620883 -0.001751578 -0.001098375 14 1 -0.000623457 0.001745771 -0.001098660 15 1 -0.000574389 -0.001773153 0.000528059 16 1 -0.000582251 0.001773738 0.000525443 ------------------------------------------------------------------- Cartesian Forces: Max 0.056241025 RMS 0.018425775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001488864 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35158 # 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 0.181072 -1.362028 0.460951 2 6 0 0.178163 1.362235 0.461100 3 6 0 1.243321 0.673532 -0.301910 4 6 0 1.244727 -0.670999 -0.302025 5 1 0 0.191343 -2.450666 0.371099 6 1 0 0.186333 2.450925 0.371570 7 1 0 1.892933 1.262196 -0.939893 8 1 0 1.895544 -1.258194 -0.940136 9 1 0 0.148894 1.090318 1.525865 10 1 0 0.151367 -1.090438 1.525778 11 6 0 -1.319751 0.759276 -0.179387 12 6 0 -1.318304 -0.761798 -0.179170 13 1 0 -2.088273 1.196529 0.464976 14 1 0 -2.085742 -1.200300 0.465621 15 1 0 -1.392814 1.193093 -1.181880 16 1 0 -1.390846 -1.196061 -1.181497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724264 0.000000 3 C 2.419469 1.480222 0.000000 4 C 1.480208 2.419496 1.344532 0.000000 5 H 1.092388 3.813986 3.364552 2.174840 0.000000 6 H 3.814004 1.092396 2.174839 3.364572 4.901594 7 H 3.432111 2.216580 1.084225 2.136420 4.289459 8 H 2.216583 3.432129 2.136420 1.084226 2.458787 9 H 2.673776 1.099327 2.170770 2.764827 3.724762 10 H 1.099318 2.673923 2.764850 2.170767 1.784685 11 C 2.676271 1.737104 2.567431 2.938924 3.590287 12 C 1.737285 2.675981 2.938904 2.567580 2.331117 13 H 3.419965 2.272489 3.458491 3.896774 4.302034 14 H 2.272581 3.419339 3.896538 3.458536 2.599513 15 H 3.421207 2.279466 2.827278 3.347478 4.265944 16 H 2.279497 3.421227 3.347818 2.827615 2.547137 6 7 8 9 10 6 H 0.000000 7 H 2.458759 0.000000 8 H 4.289469 2.520392 0.000000 9 H 1.784672 3.025091 3.827200 0.000000 10 H 3.724873 3.827202 3.025067 2.180758 0.000000 11 C 2.330991 3.339556 3.871310 2.274729 2.914312 12 C 3.590103 3.871343 3.339805 2.913786 2.274815 13 H 2.599244 4.222318 4.885776 2.478242 3.372167 14 H 4.301467 4.885613 4.222576 3.371149 2.478035 15 H 2.547363 3.295371 4.108594 3.117582 3.863991 16 H 4.266148 4.109089 3.295827 3.863695 3.117517 11 12 13 14 15 11 C 0.000000 12 C 1.521074 0.000000 13 H 1.094085 2.200641 0.000000 14 H 2.200617 1.094076 2.396831 0.000000 15 H 1.094774 2.198312 1.787683 2.987096 0.000000 16 H 2.198322 1.094763 2.986933 1.787707 2.389155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657671 4.2912326 2.6246766 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6228144323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304219346605E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051398870 0.016279514 -0.021748460 2 6 -0.051337433 -0.016357855 -0.021754418 3 6 -0.001742083 -0.002288732 -0.003943543 4 6 -0.001751003 0.002289480 -0.003939833 5 1 -0.002091440 0.000898376 -0.001404872 6 1 -0.002087025 -0.000900898 -0.001405113 7 1 0.002149842 0.001210507 0.003688211 8 1 0.002152639 -0.001207062 0.003689457 9 1 0.001372965 0.001247059 -0.000488250 10 1 0.001376304 -0.001243457 -0.000488567 11 6 0.052094640 0.014057282 0.024138974 12 6 0.052134598 -0.013980355 0.024122757 13 1 -0.000231374 -0.001675028 -0.000864074 14 1 -0.000233918 0.001670118 -0.000864572 15 1 -0.000200484 -0.001726228 0.000632256 16 1 -0.000207357 0.001727280 0.000630046 ------------------------------------------------------------------- Cartesian Forces: Max 0.052134598 RMS 0.016997851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006751 at pt 29 Maximum DWI gradient std dev = 0.001431207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61288 # 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 0.164254 -1.356714 0.453601 2 6 0 0.161367 1.356897 0.453749 3 6 0 1.242588 0.672849 -0.303137 4 6 0 1.243992 -0.670317 -0.303251 5 1 0 0.182765 -2.447186 0.365199 6 1 0 0.177773 2.447435 0.365668 7 1 0 1.901604 1.267110 -0.924847 8 1 0 1.904226 -1.263094 -0.925085 9 1 0 0.153709 1.095242 1.523718 10 1 0 0.156193 -1.095349 1.523629 11 6 0 -1.302574 0.763641 -0.171362 12 6 0 -1.301114 -0.766138 -0.171150 13 1 0 -2.088699 1.189935 0.462021 14 1 0 -2.086178 -1.193724 0.462664 15 1 0 -1.393025 1.186197 -1.179306 16 1 0 -1.391083 -1.189161 -1.178931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713612 0.000000 3 C 2.419625 1.486552 0.000000 4 C 1.486539 2.419653 1.343167 0.000000 5 H 1.094206 3.805173 3.362219 2.174923 0.000000 6 H 3.805189 1.094213 2.174922 3.362239 4.894624 7 H 3.435543 2.221939 1.083499 2.138331 4.291226 8 H 2.221946 3.435563 2.138331 1.083500 2.455674 9 H 2.675322 1.101524 2.168288 2.764729 3.727171 10 H 1.101516 2.675477 2.764752 2.168282 1.780486 11 C 2.652936 1.698776 2.550188 2.925513 3.578203 12 C 1.698940 2.652664 2.925496 2.550333 2.305534 13 H 3.400190 2.256267 3.456924 3.892686 4.289239 14 H 2.256346 3.399589 3.892459 3.456966 2.593987 15 H 3.399691 2.261004 2.824475 3.341852 4.250892 16 H 2.261042 3.399728 3.342203 2.824825 2.538496 6 7 8 9 10 6 H 0.000000 7 H 2.455645 0.000000 8 H 4.291237 2.530206 0.000000 9 H 1.780473 3.013328 3.823963 0.000000 10 H 3.727285 3.823965 3.013297 2.190592 0.000000 11 C 2.305427 3.329862 3.867728 2.259207 2.908065 12 C 3.578035 3.867760 3.330103 2.907546 2.259292 13 H 2.593740 4.225149 4.887215 2.482853 3.374770 14 H 4.288697 4.887055 4.225398 3.373765 2.482651 15 H 2.538715 3.305432 4.115279 3.115605 3.861527 16 H 4.251109 4.115777 3.305899 3.861242 3.115557 11 12 13 14 15 11 C 0.000000 12 C 1.529780 0.000000 13 H 1.095853 2.201685 0.000000 14 H 2.201659 1.095845 2.383660 0.000000 15 H 1.096670 2.199191 1.782675 2.973307 0.000000 16 H 2.199196 1.096661 2.973127 1.782698 2.375359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911854 4.3466773 2.6441084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9048982116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217654811334E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044994163 0.014140490 -0.020288710 2 6 -0.044933351 -0.014205213 -0.020290524 3 6 -0.002408145 -0.001589903 -0.003165201 4 6 -0.002416496 0.001589307 -0.003161466 5 1 -0.002041740 0.000775821 -0.001441258 6 1 -0.002037813 -0.000778208 -0.001441556 7 1 0.001985044 0.001120551 0.003628196 8 1 0.001987406 -0.001117490 0.003629458 9 1 0.000968286 0.001158528 -0.000630339 10 1 0.000970813 -0.001155566 -0.000630922 11 6 0.046279521 0.011020185 0.021853264 12 6 0.046317271 -0.010955623 0.021840813 13 1 0.000077719 -0.001549505 -0.000620316 14 1 0.000075353 0.001545374 -0.000621001 15 1 0.000088036 -0.001636435 0.000670677 16 1 0.000082259 0.001637687 0.000668884 ------------------------------------------------------------------- Cartesian Forces: Max 0.046317271 RMS 0.015038850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509357 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87418 # 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 0.147722 -1.351592 0.445873 2 6 0 0.144858 1.351752 0.446021 3 6 0 1.241525 0.672307 -0.304237 4 6 0 1.242925 -0.669775 -0.304349 5 1 0 0.173320 -2.443865 0.358277 6 1 0 0.168346 2.444103 0.358745 7 1 0 1.910775 1.272274 -0.908015 8 1 0 1.913407 -1.268244 -0.908248 9 1 0 0.157492 1.100550 1.520750 10 1 0 0.159987 -1.100645 1.520658 11 6 0 -1.285431 0.767427 -0.163179 12 6 0 -1.283956 -0.769902 -0.162971 13 1 0 -2.087933 1.183040 0.459772 14 1 0 -2.085423 -1.186847 0.460411 15 1 0 -1.392132 1.178775 -1.176300 16 1 0 -1.390215 -1.181733 -1.175933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703345 0.000000 3 C 2.419760 1.492385 0.000000 4 C 1.492374 2.419788 1.342082 0.000000 5 H 1.096078 3.796737 3.360135 2.174977 0.000000 6 H 3.796751 1.096084 2.174976 3.360156 4.887970 7 H 3.438902 2.226700 1.082776 2.140558 4.293243 8 H 2.226709 3.438923 2.140559 1.082777 2.452360 9 H 2.677397 1.103768 2.165432 2.764634 3.730211 10 H 1.103760 2.677559 2.764656 2.165422 1.776386 11 C 2.629660 1.660808 2.532677 2.911711 3.565427 12 C 1.660950 2.629409 2.911697 2.532813 2.279804 13 H 3.379749 2.239198 3.453962 3.887341 4.275278 14 H 2.239260 3.379178 3.887123 3.454001 2.586976 15 H 3.377181 2.241470 2.820134 3.334811 4.234275 16 H 2.241508 3.377237 3.335172 2.820494 2.528126 6 7 8 9 10 6 H 0.000000 7 H 2.452330 0.000000 8 H 4.293254 2.540520 0.000000 9 H 1.776375 3.000398 3.820269 0.000000 10 H 3.730328 3.820269 3.000359 2.201196 0.000000 11 C 2.279718 3.320449 3.864149 2.242457 2.900729 12 C 3.565276 3.864179 3.320680 2.900221 2.242536 13 H 2.586752 4.227111 4.887841 2.484837 3.375476 14 H 4.274764 4.887685 4.227350 3.374489 2.484637 15 H 2.528342 3.315104 4.121449 3.111517 3.857254 16 H 4.234505 4.121949 3.315578 3.856983 3.111479 11 12 13 14 15 11 C 0.000000 12 C 1.537330 0.000000 13 H 1.097639 2.201855 0.000000 14 H 2.201827 1.097633 2.369888 0.000000 15 H 1.098639 2.199063 1.777889 2.958994 0.000000 16 H 2.199063 1.098630 2.958799 1.777910 2.360509 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179532 4.4043031 2.6637659 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2072914914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142745864831E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036930828 0.011195302 -0.017924841 2 6 -0.036874157 -0.011244103 -0.017922802 3 6 -0.002796153 -0.001056590 -0.002371780 4 6 -0.002804419 0.001055256 -0.002368183 5 1 -0.001895580 0.000602848 -0.001448040 6 1 -0.001892288 -0.000604949 -0.001448392 7 1 0.001782267 0.000984513 0.003465931 8 1 0.001784071 -0.000981899 0.003467188 9 1 0.000632655 0.001087987 -0.000687230 10 1 0.000634426 -0.001085528 -0.000688028 11 6 0.038606977 0.007775624 0.018703954 12 6 0.038640245 -0.007726130 0.018695103 13 1 0.000288546 -0.001371423 -0.000376678 14 1 0.000286485 0.001367929 -0.000377506 15 1 0.000271188 -0.001497734 0.000641348 16 1 0.000266567 0.001498897 0.000639958 ------------------------------------------------------------------- Cartesian Forces: Max 0.038640245 RMS 0.012506903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001814437 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.13547 # 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 0.131610 -1.346904 0.437678 2 6 0 0.128773 1.347043 0.437828 3 6 0 1.240092 0.671866 -0.305193 4 6 0 1.241487 -0.669335 -0.305303 5 1 0 0.162783 -2.440911 0.349722 6 1 0 0.157826 2.441139 0.350188 7 1 0 1.920921 1.277764 -0.888496 8 1 0 1.923562 -1.273719 -0.888722 9 1 0 0.160447 1.106815 1.516986 10 1 0 0.162951 -1.106896 1.516889 11 6 0 -1.268431 0.770482 -0.154800 12 6 0 -1.266942 -0.772935 -0.154596 13 1 0 -2.086054 1.175712 0.458400 14 1 0 -2.083554 -1.179539 0.459034 15 1 0 -1.390297 1.170559 -1.172933 16 1 0 -1.388404 -1.173511 -1.172573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.693949 0.000000 3 C 2.419921 1.497656 0.000000 4 C 1.497648 2.419950 1.341201 0.000000 5 H 1.097980 3.789132 3.358406 2.175119 0.000000 6 H 3.789143 1.097984 2.175120 3.358427 4.882052 7 H 3.442274 2.230634 1.082074 2.143114 4.295670 8 H 2.230647 3.442296 2.143115 1.082074 2.448760 9 H 2.680760 1.106026 2.162209 2.764795 3.734818 10 H 1.106021 2.680925 2.764816 2.162194 1.772533 11 C 2.606620 1.623519 2.514961 2.897484 3.551895 12 C 1.623631 2.606395 2.897472 2.515087 2.254017 13 H 3.358877 2.221539 3.449663 3.880717 4.260169 14 H 2.221580 3.358341 3.880510 3.449698 2.578573 15 H 3.353787 2.221097 2.814358 3.326301 4.215834 16 H 2.221130 3.353866 3.326673 2.814726 2.515923 6 7 8 9 10 6 H 0.000000 7 H 2.448731 0.000000 8 H 4.295683 2.551484 0.000000 9 H 1.772525 2.985772 3.816143 0.000000 10 H 3.734938 3.816142 2.985724 2.213712 0.000000 11 C 2.253956 3.311739 3.860857 2.224788 2.892740 12 C 3.551766 3.860887 3.311954 2.892246 2.224856 13 H 2.578374 4.228521 4.887890 2.484375 3.374717 14 H 4.259687 4.887739 4.228746 3.373754 2.484173 15 H 2.516139 3.325141 4.127582 3.105565 3.851560 16 H 4.216079 4.128084 3.325618 3.851306 3.105534 11 12 13 14 15 11 C 0.000000 12 C 1.543417 0.000000 13 H 1.099424 2.200894 0.000000 14 H 2.200863 1.099420 2.355252 0.000000 15 H 1.100685 2.197588 1.773514 2.943956 0.000000 16 H 2.197581 1.100678 2.943745 1.773531 2.344071 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457784 4.4640183 2.6833593 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5276307940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 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) = 0.825343254738E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027150792 0.007400190 -0.014595569 2 6 -0.027103383 -0.007431358 -0.014590718 3 6 -0.002818421 -0.000633878 -0.001530833 4 6 -0.002826829 0.000632579 -0.001527614 5 1 -0.001633346 0.000378223 -0.001419659 6 1 -0.001630880 -0.000379893 -0.001420076 7 1 0.001534263 0.000785550 0.003164287 8 1 0.001535356 -0.000783437 0.003165492 9 1 0.000381685 0.001043267 -0.000655367 10 1 0.000382830 -0.001041164 -0.000656282 11 6 0.028940937 0.004385211 0.014633850 12 6 0.028966189 -0.004353090 0.014627817 13 1 0.000385292 -0.001129786 -0.000142220 14 1 0.000383627 0.001126807 -0.000143139 15 1 0.000328456 -0.001294262 0.000545530 16 1 0.000325015 0.001295042 0.000544501 ------------------------------------------------------------------- Cartesian Forces: Max 0.028966189 RMS 0.009374155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008677 at pt 19 Maximum DWI gradient std dev = 0.002628072 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.39671 # 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 0.116278 -1.343253 0.428762 2 6 0 0.113470 1.343377 0.428915 3 6 0 1.238213 0.671506 -0.305897 4 6 0 1.239603 -0.668975 -0.306005 5 1 0 0.150692 -2.438829 0.337997 6 1 0 0.145751 2.439045 0.338459 7 1 0 1.933153 1.283628 -0.864383 8 1 0 1.935801 -1.279566 -0.864599 9 1 0 0.162929 1.115480 1.512335 10 1 0 0.165440 -1.115545 1.512231 11 6 0 -1.251911 0.772438 -0.146138 12 6 0 -1.250407 -0.774876 -0.145937 13 1 0 -2.083111 1.167738 0.458364 14 1 0 -2.080623 -1.171588 0.458990 15 1 0 -1.387861 1.161049 -1.169227 16 1 0 -1.385992 -1.163998 -1.168876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.686632 0.000000 3 C 2.420271 1.502135 0.000000 4 C 1.502129 2.420299 1.340481 0.000000 5 H 1.099868 3.783482 3.357303 2.175511 0.000000 6 H 3.783491 1.099869 2.175514 3.357325 4.877877 7 H 3.445832 2.233258 1.081454 2.146032 4.298787 8 H 2.233272 3.445854 2.146033 1.081454 2.444738 9 H 2.687318 1.108234 2.158545 2.765840 3.743306 10 H 1.108230 2.687484 2.765860 2.158526 1.769216 11 C 2.584299 1.587741 2.497284 2.882857 3.537502 12 C 1.587816 2.584107 2.882852 2.497396 2.228455 13 H 3.338153 2.203789 3.444058 3.872751 4.244018 14 H 2.203805 3.337663 3.872559 3.444087 2.568911 15 H 3.329795 2.200295 2.807358 3.316279 4.194996 16 H 2.200316 3.329902 3.316663 2.807728 2.501451 6 7 8 9 10 6 H 0.000000 7 H 2.444714 0.000000 8 H 4.298802 2.563195 0.000000 9 H 1.769210 2.968292 3.811712 0.000000 10 H 3.743426 3.811710 2.968233 2.231026 0.000000 11 C 2.228423 3.304818 3.858551 2.206804 2.885056 12 C 3.537398 3.858582 3.305013 2.884585 2.206853 13 H 2.568741 4.230067 4.887861 2.481589 3.373425 14 H 4.243577 4.887719 4.230273 3.372498 2.481382 15 H 2.501671 3.337228 4.134747 3.098033 3.845236 16 H 4.195261 4.135252 3.337701 3.845006 3.098003 11 12 13 14 15 11 C 0.000000 12 C 1.547315 0.000000 13 H 1.101171 2.198254 0.000000 14 H 2.198223 1.101170 2.339327 0.000000 15 H 1.102820 2.194042 1.769878 2.927833 0.000000 16 H 2.194027 1.102816 2.927605 1.769892 2.325047 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738050 4.5253877 2.7020391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8586281030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 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) = 0.399962025506E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015867463 0.002820863 -0.010327341 2 6 -0.015836265 -0.002834164 -0.010321844 3 6 -0.002299823 -0.000274444 -0.000578232 4 6 -0.002308152 0.000274242 -0.000575746 5 1 -0.001221224 0.000109934 -0.001343709 6 1 -0.001219834 -0.000111043 -0.001344221 7 1 0.001213469 0.000488274 0.002649140 8 1 0.001213660 -0.000486715 0.002650189 9 1 0.000227345 0.001030840 -0.000537489 10 1 0.000228103 -0.001028962 -0.000538346 11 6 0.017344720 0.001128244 0.009673426 12 6 0.017357357 -0.001114710 0.009668639 13 1 0.000353291 -0.000802152 0.000070503 14 1 0.000352060 0.000799661 0.000069557 15 1 0.000232511 -0.000992331 0.000393112 16 1 0.000230245 0.000992461 0.000392363 ------------------------------------------------------------------- Cartesian Forces: Max 0.017357357 RMS 0.005711247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005021935 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 = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65766 # 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 0.103193 -1.342837 0.418333 2 6 0 0.100412 1.342954 0.418493 3 6 0 1.235975 0.671235 -0.305712 4 6 0 1.237355 -0.668703 -0.305818 5 1 0 0.136516 -2.439385 0.318001 6 1 0 0.131586 2.439590 0.318454 7 1 0 1.950528 1.289223 -0.831479 8 1 0 1.953174 -1.285139 -0.831683 9 1 0 0.165876 1.131626 1.506367 10 1 0 0.168398 -1.131662 1.506252 11 6 0 -1.237557 0.772425 -0.137080 12 6 0 -1.236046 -0.774857 -0.136885 13 1 0 -2.079234 1.159148 0.461308 14 1 0 -2.076760 -1.163032 0.461919 15 1 0 -1.386486 1.149569 -1.164993 16 1 0 -1.384642 -1.152523 -1.164653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.685792 0.000000 3 C 2.421554 1.505053 0.000000 4 C 1.505049 2.421576 1.339939 0.000000 5 H 1.101632 3.783845 3.357646 2.176307 0.000000 6 H 3.783852 1.101631 2.176313 3.357667 4.878978 7 H 3.449987 2.233438 1.081168 2.149048 4.302843 8 H 2.233450 3.450006 2.149050 1.081168 2.440145 9 H 2.703833 1.110142 2.154229 2.770066 3.763667 10 H 1.110141 2.703990 2.770085 2.154204 1.767228 11 C 2.565235 1.557024 2.481338 2.868887 3.522911 12 C 1.557058 2.565090 2.868898 2.481435 2.204881 13 H 3.320356 2.187801 3.437585 3.863843 4.228418 14 H 2.187790 3.319928 3.863678 3.437606 2.558980 15 H 3.307288 2.180755 2.800799 3.305879 4.171259 16 H 2.180761 3.307437 3.306283 2.801168 2.483585 6 7 8 9 10 6 H 0.000000 7 H 2.440131 0.000000 8 H 4.302860 2.574363 0.000000 9 H 1.767225 2.945393 3.808105 0.000000 10 H 3.763783 3.808104 2.945321 2.263289 0.000000 11 C 2.204882 3.303506 3.859638 2.190791 2.881457 12 C 3.522843 3.859681 3.303673 2.881031 2.190815 13 H 2.558841 4.234052 4.889446 2.476576 3.375140 14 H 4.228033 4.889323 4.234228 3.374276 2.476358 15 H 2.483810 3.356546 4.146352 3.089711 3.841514 16 H 4.171550 4.146865 3.357003 3.841326 3.089676 11 12 13 14 15 11 C 0.000000 12 C 1.547283 0.000000 13 H 1.102743 2.192983 0.000000 14 H 2.192956 1.102745 2.322180 0.000000 15 H 1.105000 2.187020 1.767723 2.910574 0.000000 16 H 2.187000 1.104997 2.910331 1.767731 2.302093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973484 4.5842759 2.7156610 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1569969567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165522925346E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-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 -0.004765327 -0.001790597 -0.005693032 2 6 -0.004756404 0.001791180 -0.005690238 3 6 -0.000895409 0.000047599 0.000587599 4 6 -0.000902357 -0.000045271 0.000588824 5 1 -0.000622683 -0.000132815 -0.001187121 6 1 -0.000622566 0.000132341 -0.001187785 7 1 0.000731424 0.000037355 0.001784054 8 1 0.000730550 -0.000036447 0.001784705 9 1 0.000157796 0.001037485 -0.000374454 10 1 0.000158602 -0.001035835 -0.000374951 11 6 0.005246520 -0.000926374 0.004419834 12 6 0.005244547 0.000923724 0.004414464 13 1 0.000194231 -0.000368715 0.000235999 14 1 0.000193407 0.000366979 0.000235096 15 1 -0.000045610 -0.000540021 0.000228790 16 1 -0.000046720 0.000539412 0.000228216 ------------------------------------------------------------------- Cartesian Forces: Max 0.005693032 RMS 0.002185708 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 = 0.000006300 at pt 33 Maximum DWI gradient std dev = 0.014506604 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91558 # 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 0.097676 -1.350925 0.405963 2 6 0 0.094901 1.351049 0.406126 3 6 0 1.235748 0.671111 -0.301950 4 6 0 1.237111 -0.668570 -0.302054 5 1 0 0.125465 -2.446401 0.281199 6 1 0 0.120523 2.446606 0.281627 7 1 0 1.973338 1.289512 -0.794930 8 1 0 1.975959 -1.285393 -0.795126 9 1 0 0.170025 1.165360 1.498762 10 1 0 0.172580 -1.165351 1.498635 11 6 0 -1.232797 0.770674 -0.129112 12 6 0 -1.231295 -0.773123 -0.128931 13 1 0 -2.075783 1.153543 0.471364 14 1 0 -2.073327 -1.157466 0.471946 15 1 0 -1.393983 1.140047 -1.159481 16 1 0 -1.392157 -1.143028 -1.159158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.701975 0.000000 3 C 2.425897 1.505064 0.000000 4 C 1.505061 2.425906 1.339682 0.000000 5 H 1.102908 3.799627 3.360308 2.176379 0.000000 6 H 3.799634 1.102906 2.176389 3.360323 4.893009 7 H 3.454295 2.230437 1.081429 2.149195 4.304618 8 H 2.230439 3.454303 2.149196 1.081429 2.435312 9 H 2.744291 1.110846 2.150026 2.782968 3.811727 10 H 1.110847 2.744427 2.782988 2.149999 1.767897 11 C 2.560790 1.544699 2.476590 2.863874 3.516077 12 C 1.544711 2.560700 2.863922 2.476678 2.192912 13 H 3.316709 2.180626 3.434675 3.859214 4.223890 14 H 2.180605 3.316352 3.859092 3.434690 2.555861 15 H 3.298575 2.170811 2.805485 3.305893 4.152937 16 H 2.170813 3.298768 3.306326 2.805849 2.465073 6 7 8 9 10 6 H 0.000000 7 H 2.435316 0.000000 8 H 4.304632 2.574906 0.000000 9 H 1.767897 2.920338 3.811760 0.000000 10 H 3.811830 3.811761 2.920262 2.330712 0.000000 11 C 2.192927 3.315389 3.868734 2.184871 2.893586 12 C 3.516052 3.868810 3.315527 2.893234 2.184876 13 H 2.555733 4.244687 4.895817 2.469684 3.389350 14 H 4.223569 4.895730 4.244828 3.388584 2.469464 15 H 2.465283 3.390293 4.167976 3.084318 3.851566 16 H 4.153256 4.168509 3.390722 3.851443 3.084277 11 12 13 14 15 11 C 0.000000 12 C 1.543797 0.000000 13 H 1.103533 2.187591 0.000000 14 H 2.187575 1.103536 2.311010 0.000000 15 H 1.106380 2.179155 1.767679 2.898556 0.000000 16 H 2.179139 1.106379 2.898308 1.767683 2.283076 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963194 4.6135276 2.7083944 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2167014164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588364677583E-03 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437788 -0.003136454 -0.003417217 2 6 -0.000439941 0.003139213 -0.003417275 3 6 0.000624489 0.000148721 0.001532634 4 6 0.000620727 -0.000144841 0.001532773 5 1 -0.000154567 -0.000055081 -0.000940134 6 1 -0.000154792 0.000054818 -0.000940783 7 1 0.000260605 -0.000239702 0.000835189 8 1 0.000259542 0.000240001 0.000835241 9 1 0.000068040 0.000933335 -0.000337168 10 1 0.000069195 -0.000932231 -0.000337092 11 6 -0.000129609 -0.000308721 0.001846362 12 6 -0.000133162 0.000302473 0.001841832 13 1 0.000076226 -0.000070630 0.000305050 14 1 0.000075754 0.000069904 0.000304266 15 1 -0.000302253 -0.000149901 0.000178377 16 1 -0.000302464 0.000149095 0.000177946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417275 RMS 0.001135737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000303 at pt 82 Maximum DWI gradient std dev = 0.029646150 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25039 NET REACTION COORDINATE UP TO THIS POINT = 4.16597 # 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 0.096461 -1.361721 0.393521 2 6 0 0.093676 1.361852 0.393682 3 6 0 1.238569 0.671000 -0.295341 4 6 0 1.239920 -0.668447 -0.295445 5 1 0 0.121101 -2.454371 0.240532 6 1 0 0.116140 2.454581 0.240934 7 1 0 1.990916 1.285581 -0.770837 8 1 0 1.993509 -1.281432 -0.771035 9 1 0 0.172145 1.203753 1.490400 10 1 0 0.174753 -1.203709 1.490266 11 6 0 -1.234606 0.770162 -0.122967 12 6 0 -1.233111 -0.772632 -0.122800 13 1 0 -2.072756 1.151380 0.485974 14 1 0 -2.070314 -1.155326 0.486521 15 1 0 -1.409756 1.136093 -1.152732 16 1 0 -1.407929 -1.139110 -1.152425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723575 0.000000 3 C 2.431234 1.504263 0.000000 4 C 1.504261 2.431231 1.339448 0.000000 5 H 1.103584 3.819394 3.362119 2.174524 0.000000 6 H 3.819403 1.103582 2.174534 3.362126 4.908955 7 H 3.457297 2.227429 1.081588 2.146676 4.301897 8 H 2.227427 3.457294 2.146675 1.081589 2.430013 9 H 2.791152 1.110830 2.147080 2.799021 3.866090 10 H 1.110831 2.791267 2.799041 2.147056 1.768861 11 C 2.565819 1.543164 2.481156 2.867512 3.516773 12 C 1.543171 2.565763 2.867585 2.481239 2.189555 13 H 3.321103 2.178587 3.435998 3.859560 4.227847 14 H 2.178568 3.320791 3.859466 3.436011 2.559361 15 H 3.301313 2.168564 2.822243 3.318447 4.144411 16 H 2.168570 3.301527 3.318892 2.822596 2.451158 6 7 8 9 10 6 H 0.000000 7 H 2.430026 0.000000 8 H 4.301906 2.567015 0.000000 9 H 1.768862 2.903070 3.821989 0.000000 10 H 3.866181 3.821989 2.902998 2.407463 0.000000 11 C 2.189567 3.330072 3.879402 2.184010 2.912898 12 C 3.516772 3.879503 3.330190 2.912603 2.184007 13 H 2.559227 4.255703 4.902362 2.459918 3.406808 14 H 4.227567 4.902302 4.255820 3.406119 2.459708 15 H 2.451342 3.425312 4.191937 3.081094 3.869209 16 H 4.144739 4.192480 3.425711 3.869130 3.081050 11 12 13 14 15 11 C 0.000000 12 C 1.542795 0.000000 13 H 1.103916 2.185733 0.000000 14 H 2.185724 1.103918 2.306707 0.000000 15 H 1.106797 2.176050 1.767812 2.893802 0.000000 16 H 2.176040 1.106795 2.893560 1.767813 2.275204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809568 4.6165038 2.6887287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095691247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.137672456390E-03 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191129 -0.002407247 -0.002750429 2 6 -0.000194035 0.002408704 -0.002750887 3 6 0.000772600 0.000064732 0.001578279 4 6 0.000770817 -0.000062206 0.001578292 5 1 -0.000065704 0.000061693 -0.000736685 6 1 -0.000065639 -0.000061937 -0.000737124 7 1 0.000217768 -0.000129300 0.000457084 8 1 0.000217272 0.000129570 0.000456995 9 1 0.000013166 0.000742095 -0.000326893 10 1 0.000014319 -0.000741476 -0.000326717 11 6 -0.000515933 0.000000197 0.001323904 12 6 -0.000516637 -0.000003879 0.001321032 13 1 0.000087462 -0.000042785 0.000276113 14 1 0.000087164 0.000042468 0.000275531 15 1 -0.000315813 -0.000065090 0.000180930 16 1 -0.000315679 0.000064461 0.000180575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750887 RMS 0.000917674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025167874 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26064 NET REACTION COORDINATE UP TO THIS POINT = 4.42662 # 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 0.095481 -1.371986 0.380477 2 6 0 0.092682 1.372122 0.380635 3 6 0 1.242394 0.670853 -0.287896 4 6 0 1.243739 -0.668290 -0.287999 5 1 0 0.117845 -2.460876 0.198942 6 1 0 0.112871 2.461090 0.199324 7 1 0 2.007165 1.281706 -0.749301 8 1 0 2.009738 -1.277530 -0.749501 9 1 0 0.173147 1.242302 1.480939 10 1 0 0.175816 -1.242234 1.480801 11 6 0 -1.237360 0.769960 -0.116929 12 6 0 -1.235867 -0.772444 -0.116774 13 1 0 -2.069062 1.149329 0.502607 14 1 0 -2.066627 -1.153289 0.503121 15 1 0 -1.428414 1.133503 -1.144950 16 1 0 -1.426574 -1.136553 -1.144657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.744110 0.000000 3 C 2.436252 1.503512 0.000000 4 C 1.503511 2.436244 1.339144 0.000000 5 H 1.104144 3.837384 3.362937 2.172121 0.000000 6 H 3.837394 1.104143 2.172130 3.362940 4.921968 7 H 3.460205 2.224898 1.082086 2.144319 4.298326 8 H 2.224893 3.460197 2.144317 1.082087 2.424687 9 H 2.837526 1.110854 2.144439 2.815257 3.919196 10 H 1.110856 2.837628 2.815276 2.144417 1.769635 11 C 2.571345 1.542460 2.487616 2.872922 3.517763 12 C 1.542465 2.571307 2.873006 2.487691 2.187010 13 H 3.325236 2.176615 3.437960 3.860498 4.231826 14 H 2.176599 3.324954 3.860417 3.437967 2.564026 15 H 3.305550 2.167506 2.842851 3.334850 4.137212 16 H 2.167514 3.305768 3.335288 2.843185 2.438098 6 7 8 9 10 6 H 0.000000 7 H 2.424703 0.000000 8 H 4.298331 2.559237 0.000000 9 H 1.769637 2.887758 3.833730 0.000000 10 H 3.919279 3.833727 2.887691 2.484537 0.000000 11 C 2.187021 3.344954 3.890503 2.183076 2.932359 12 C 3.517776 3.890614 3.345056 2.932100 2.183070 13 H 2.563889 4.266195 4.908566 2.448117 3.422851 14 H 4.231576 4.908517 4.266292 3.422217 2.447921 15 H 2.438261 3.461459 4.217860 3.077682 3.887447 16 H 4.137536 4.218393 3.461829 3.887392 3.077637 11 12 13 14 15 11 C 0.000000 12 C 1.542405 0.000000 13 H 1.104297 2.184275 0.000000 14 H 2.184269 1.104299 2.302619 0.000000 15 H 1.107019 2.174133 1.767802 2.890134 0.000000 16 H 2.174125 1.107017 2.889900 1.767801 2.270057 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664740 4.6144470 2.6679622 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858464957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -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) = -0.715282267777E-03 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.44D-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 -0.000134802 -0.001726201 -0.002148678 2 6 -0.000137521 0.001726908 -0.002149100 3 6 0.000645603 0.000060774 0.001280238 4 6 0.000645077 -0.000059396 0.001280391 5 1 -0.000045341 0.000124025 -0.000555303 6 1 -0.000045096 -0.000124236 -0.000555564 7 1 0.000156419 -0.000088218 0.000344785 8 1 0.000156175 0.000088401 0.000344760 9 1 -0.000000564 0.000566720 -0.000315054 10 1 0.000000413 -0.000566383 -0.000314899 11 6 -0.000455513 0.000026403 0.001009906 12 6 -0.000455152 -0.000028221 0.001008061 13 1 0.000091239 -0.000038249 0.000214058 14 1 0.000091025 0.000038116 0.000213662 15 1 -0.000256084 -0.000046584 0.000171522 16 1 -0.000255877 0.000046142 0.000171216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149100 RMS 0.000705704 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 = 0.033008112 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.68791 # 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 0.094506 -1.381583 0.367174 2 6 0 0.091692 1.381721 0.367328 3 6 0 1.246466 0.670695 -0.280270 4 6 0 1.247808 -0.668125 -0.280371 5 1 0 0.114743 -2.465943 0.157313 6 1 0 0.109760 2.466159 0.157679 7 1 0 2.023077 1.278165 -0.727403 8 1 0 2.025638 -1.273964 -0.727601 9 1 0 0.173885 1.280385 1.470562 10 1 0 0.176620 -1.280300 1.470420 11 6 0 -1.240308 0.769757 -0.110865 12 6 0 -1.238811 -0.772251 -0.110720 13 1 0 -2.064911 1.147279 0.519846 14 1 0 -2.062480 -1.151249 0.520329 15 1 0 -1.447826 1.131256 -1.136594 16 1 0 -1.445968 -1.134337 -1.136314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.763305 0.000000 3 C 2.440909 1.502812 0.000000 4 C 1.502811 2.440899 1.338821 0.000000 5 H 1.104667 3.853460 3.363150 2.169690 0.000000 6 H 3.853471 1.104666 2.169698 3.363150 4.932105 7 H 3.462909 2.222478 1.082623 2.142177 4.294509 8 H 2.222472 3.462900 2.142175 1.082624 2.419795 9 H 2.882679 1.110922 2.141859 2.831214 3.970276 10 H 1.110924 2.882773 2.831231 2.141838 1.770262 11 C 2.576531 1.541879 2.494505 2.878708 3.518215 12 C 1.541883 2.576502 2.878792 2.494574 2.184615 13 H 3.328893 2.174662 3.439844 3.861366 4.235292 14 H 2.174649 3.328633 3.861289 3.439845 2.569144 15 H 3.309753 2.166710 2.864370 3.352213 4.129850 16 H 2.166718 3.309967 3.352633 2.864685 2.425380 6 7 8 9 10 6 H 0.000000 7 H 2.419810 0.000000 8 H 4.294512 2.552130 0.000000 9 H 1.770263 2.872380 3.845206 0.000000 10 H 3.970355 3.845201 2.872317 2.560687 0.000000 11 C 2.184624 3.359803 3.901739 2.182107 2.951420 12 C 3.518236 3.901848 3.359894 2.951183 2.182101 13 H 2.569008 4.276026 4.914380 2.435936 3.438196 14 H 4.235065 4.914332 4.276107 3.437602 2.435753 15 H 2.425528 3.498026 4.244680 3.073995 3.905247 16 H 4.130167 4.245190 3.498370 3.905202 3.073948 11 12 13 14 15 11 C 0.000000 12 C 1.542009 0.000000 13 H 1.104666 2.182808 0.000000 14 H 2.182804 1.104668 2.298529 0.000000 15 H 1.107188 2.172428 1.767723 2.886697 0.000000 16 H 2.172421 1.107187 2.886473 1.767721 2.265593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537199 4.6108865 2.6477890 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652569880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -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) = -0.115098642615E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 -0.000090337 -0.001209169 -0.001582583 2 6 -0.000092519 0.001209496 -0.001582873 3 6 0.000468643 0.000068572 0.000958719 4 6 0.000468717 -0.000067837 0.000959021 5 1 -0.000031627 0.000160667 -0.000395047 6 1 -0.000031294 -0.000160820 -0.000395193 7 1 0.000090894 -0.000069857 0.000268553 8 1 0.000090754 0.000069956 0.000268596 9 1 -0.000005815 0.000418230 -0.000293966 10 1 -0.000005070 -0.000418058 -0.000293859 11 6 -0.000330931 0.000038571 0.000744775 12 6 -0.000330317 -0.000039414 0.000743591 13 1 0.000084836 -0.000031127 0.000149770 14 1 0.000084664 0.000031092 0.000149521 15 1 -0.000185384 -0.000036552 0.000150617 16 1 -0.000185213 0.000036250 0.000150357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582873 RMS 0.000516502 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 = 0.045022753 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 4.94923 # 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 0.093537 -1.390757 0.353729 2 6 0 0.090706 1.390896 0.353881 3 6 0 1.250501 0.670533 -0.272551 4 6 0 1.251843 -0.667958 -0.272650 5 1 0 0.111738 -2.469813 0.115579 6 1 0 0.106750 2.470030 0.115934 7 1 0 2.038533 1.274838 -0.705023 8 1 0 2.041089 -1.270612 -0.705214 9 1 0 0.174526 1.318431 1.459364 10 1 0 0.177330 -1.318335 1.459219 11 6 0 -1.243215 0.769555 -0.104761 12 6 0 -1.241713 -0.772057 -0.104625 13 1 0 -2.060372 1.145282 0.537225 14 1 0 -2.057943 -1.149257 0.537679 15 1 0 -1.467324 1.129131 -1.127842 16 1 0 -1.465446 -1.132240 -1.127574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.781654 0.000000 3 C 2.445344 1.502153 0.000000 4 C 1.502152 2.445334 1.338492 0.000000 5 H 1.105174 3.868114 3.362916 2.167313 0.000000 6 H 3.868126 1.105173 2.167320 3.362916 4.939846 7 H 3.465452 2.220085 1.083148 2.140159 4.290494 8 H 2.220079 3.465444 2.140157 1.083149 2.415404 9 H 2.927232 1.111022 2.139398 2.847143 4.020012 10 H 1.111024 2.927321 2.847161 2.139378 1.770755 11 C 2.581485 1.541350 2.501315 2.884431 3.518231 12 C 1.541354 2.581460 2.884510 2.501378 2.182360 13 H 3.332340 2.172805 3.441367 3.861931 4.238486 14 H 2.172793 3.332095 3.861854 3.441361 2.574792 15 H 3.313785 2.165983 2.885898 3.369682 4.122127 16 H 2.165991 3.313991 3.370078 2.886194 2.412890 6 7 8 9 10 6 H 0.000000 7 H 2.415418 0.000000 8 H 4.290496 2.545451 0.000000 9 H 1.770756 2.856745 3.856500 0.000000 10 H 4.020088 3.856497 2.856684 2.636768 0.000000 11 C 2.182367 3.374240 3.912733 2.181224 2.970398 12 C 3.518256 3.912834 3.374323 2.970174 2.181218 13 H 2.574657 4.284973 4.919571 2.423859 3.453519 14 H 4.238279 4.919519 4.285040 3.452957 2.423689 15 H 2.413027 3.534267 4.271574 3.070039 3.922736 16 H 4.122434 4.272054 3.534589 3.922696 3.069990 11 12 13 14 15 11 C 0.000000 12 C 1.541613 0.000000 13 H 1.105017 2.181367 0.000000 14 H 2.181365 1.105018 2.294541 0.000000 15 H 1.107346 2.170803 1.767601 2.883373 0.000000 16 H 2.170797 1.107345 2.883158 1.767599 2.261372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416894 4.6071148 2.6284072 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491512994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -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) = -0.146033929511E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049117 -0.000808238 -0.001062367 2 6 -0.000050685 0.000808389 -0.001062525 3 6 0.000290340 0.000077515 0.000666182 4 6 0.000290600 -0.000077146 0.000666502 5 1 -0.000019973 0.000186871 -0.000253152 6 1 -0.000019593 -0.000186968 -0.000253234 7 1 0.000031781 -0.000056936 0.000197030 8 1 0.000031669 0.000056963 0.000197101 9 1 -0.000009742 0.000290570 -0.000272749 10 1 -0.000009225 -0.000290487 -0.000272685 11 6 -0.000200183 0.000050298 0.000507971 12 6 -0.000199657 -0.000050652 0.000507259 13 1 0.000075029 -0.000024346 0.000090777 14 1 0.000074878 0.000024365 0.000090646 15 1 -0.000118112 -0.000028849 0.000126728 16 1 -0.000118010 0.000028652 0.000126516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062525 RMS 0.000351535 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 = 0.066012634 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.21057 # 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 0.092587 -1.399683 0.340207 2 6 0 0.089739 1.399823 0.340357 3 6 0 1.254347 0.670372 -0.264746 4 6 0 1.255691 -0.667791 -0.264839 5 1 0 0.108843 -2.472614 0.073639 6 1 0 0.103852 2.472833 0.073989 7 1 0 2.053330 1.271639 -0.682390 8 1 0 2.055882 -1.267390 -0.682571 9 1 0 0.175089 1.356774 1.447371 10 1 0 0.177961 -1.356672 1.447222 11 6 0 -1.245949 0.769367 -0.098628 12 6 0 -1.244443 -0.771874 -0.098501 13 1 0 -2.055454 1.143331 0.554551 14 1 0 -2.053026 -1.147308 0.554980 15 1 0 -1.486608 1.127057 -1.118779 16 1 0 -1.484713 -1.130195 -1.118521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.799507 0.000000 3 C 2.449649 1.501519 0.000000 4 C 1.501519 2.449639 1.338163 0.000000 5 H 1.105669 3.881658 3.362297 2.164997 0.000000 6 H 3.881671 1.105668 2.165005 3.362298 4.945449 7 H 3.467878 2.217686 1.083662 2.138215 4.286262 8 H 2.217680 3.467870 2.138213 1.083663 2.411509 9 H 2.971645 1.111133 2.137122 2.863255 4.068875 10 H 1.111135 2.971733 2.863276 2.137104 1.771111 11 C 2.586316 1.540859 2.507764 2.889853 3.517894 12 C 1.540863 2.586292 2.889925 2.507822 2.180259 13 H 3.335707 2.171064 3.442342 3.862026 4.241523 14 H 2.171054 3.335473 3.861946 3.442332 2.581047 15 H 3.317667 2.165260 2.907021 3.386871 4.113995 16 H 2.165268 3.317863 3.387244 2.907301 2.400574 6 7 8 9 10 6 H 0.000000 7 H 2.411522 0.000000 8 H 4.286265 2.539031 0.000000 9 H 1.771112 2.840936 3.867852 0.000000 10 H 4.068952 3.867852 2.840876 2.713448 0.000000 11 C 2.180265 3.387964 3.923195 2.180484 2.989518 12 C 3.517922 3.923287 3.388041 2.989303 2.180478 13 H 2.580914 4.292854 4.923934 2.412054 3.469153 14 H 4.241331 4.923876 4.292910 3.468614 2.411894 15 H 2.400702 3.569664 4.298010 3.065800 3.940059 16 H 4.114295 4.298461 3.569970 3.940020 3.065749 11 12 13 14 15 11 C 0.000000 12 C 1.541241 0.000000 13 H 1.105346 2.179960 0.000000 14 H 2.179958 1.105348 2.290641 0.000000 15 H 1.107505 2.169228 1.767452 2.880110 0.000000 16 H 2.169221 1.107503 2.879902 1.767449 2.257253 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296647 4.6038784 2.6098754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376982968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165847590679E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.44D-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 -0.000013266 -0.000482667 -0.000597439 2 6 -0.000014261 0.000482743 -0.000597493 3 6 0.000134995 0.000085712 0.000405815 4 6 0.000135252 -0.000085581 0.000406014 5 1 -0.000010136 0.000206401 -0.000126939 6 1 -0.000009728 -0.000206452 -0.000126988 7 1 -0.000016682 -0.000045936 0.000130981 8 1 -0.000016790 0.000045899 0.000131042 9 1 -0.000013117 0.000177303 -0.000253006 10 1 -0.000012804 -0.000177269 -0.000252978 11 6 -0.000086874 0.000060537 0.000298653 12 6 -0.000086523 -0.000060629 0.000298328 13 1 0.000063776 -0.000018425 0.000039165 14 1 0.000063646 0.000018476 0.000039126 15 1 -0.000058760 -0.000022358 0.000102937 16 1 -0.000058728 0.000022246 0.000102783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597493 RMS 0.000211665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109150604 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.47192 # 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 0.091660 -1.408414 0.326631 2 6 0 0.088796 1.408554 0.326780 3 6 0 1.257957 0.670212 -0.256851 4 6 0 1.259302 -0.667625 -0.256940 5 1 0 0.106069 -2.474364 0.031486 6 1 0 0.101077 2.474585 0.031834 7 1 0 2.067409 1.268540 -0.659604 8 1 0 2.069958 -1.264267 -0.659778 9 1 0 0.175564 1.395486 1.434556 10 1 0 0.178510 -1.395382 1.434402 11 6 0 -1.248470 0.769196 -0.092474 12 6 0 -1.246961 -0.771709 -0.092350 13 1 0 -2.050157 1.141419 0.571771 14 1 0 -2.047728 -1.145392 0.572185 15 1 0 -1.505582 1.125015 -1.109435 16 1 0 -1.503678 -1.128185 -1.109180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816969 0.000000 3 C 2.453851 1.500904 0.000000 4 C 1.500903 2.453841 1.337838 0.000000 5 H 1.106151 3.894169 3.361301 2.162739 0.000000 6 H 3.894185 1.106149 2.162747 3.361304 4.948952 7 H 3.470205 2.215281 1.084167 2.136331 4.281798 8 H 2.215275 3.470197 2.136329 1.084169 2.408119 9 H 3.016023 1.111245 2.135054 2.879597 4.116938 10 H 1.111247 3.016112 2.879622 2.135037 1.771334 11 C 2.591058 1.540400 2.513761 2.894896 3.517219 12 C 1.540403 2.591035 2.894963 2.513816 2.178316 13 H 3.339030 2.169447 3.442712 3.861596 4.244421 14 H 2.169437 3.338802 3.861512 3.442696 2.587927 15 H 3.321405 2.164521 2.927609 3.403658 4.105442 16 H 2.164529 3.321596 3.404016 2.927881 2.388431 6 7 8 9 10 6 H 0.000000 7 H 2.408131 0.000000 8 H 4.281802 2.532808 0.000000 9 H 1.771336 2.825013 3.879336 0.000000 10 H 4.117018 3.879341 2.824952 2.790870 0.000000 11 C 2.178320 3.400887 3.933035 2.179892 3.008824 12 C 3.517251 3.933120 3.400960 3.008613 2.179887 13 H 2.587793 4.299627 4.927411 2.400579 3.485175 14 H 4.244240 4.927345 4.299674 3.484648 2.400427 15 H 2.388554 3.604055 4.323811 3.061258 3.957231 16 H 4.105740 4.324242 3.604352 3.957191 3.061203 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.105655 2.178587 0.000000 14 H 2.178585 1.105656 2.286812 0.000000 15 H 1.107666 2.167697 1.767282 2.876894 0.000000 16 H 2.167690 1.107665 2.876689 1.767280 2.253200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174367 4.6014133 2.5922003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309640579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175960679479E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016685 -0.000211583 -0.000190471 2 6 0.000016206 0.000211611 -0.000190440 3 6 0.000011148 0.000092994 0.000175758 4 6 0.000011356 -0.000093031 0.000175785 5 1 -0.000002021 0.000219754 -0.000015154 6 1 -0.000001588 -0.000219748 -0.000015189 7 1 -0.000055064 -0.000036495 0.000072258 8 1 -0.000055164 0.000036400 0.000072287 9 1 -0.000015941 0.000075325 -0.000233893 10 1 -0.000015815 -0.000075320 -0.000233917 11 6 0.000001343 0.000068636 0.000115876 12 6 0.000001525 -0.000068595 0.000115896 13 1 0.000052089 -0.000013379 -0.000005008 14 1 0.000052018 0.000013463 -0.000004989 15 1 -0.000008376 -0.000016751 0.000080628 16 1 -0.000008399 0.000016719 0.000080573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233917 RMS 0.000105602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227928757 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 = 0.26137 NET REACTION COORDINATE UP TO THIS POINT = 5.73329 # 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 0.371828 -1.414782 0.518451 2 6 0 0.368777 1.415320 0.518669 3 6 0 1.231227 0.712644 -0.278551 4 6 0 1.232731 -0.710163 -0.278660 5 1 0 0.247030 -2.483619 0.408449 6 1 0 0.241770 2.483929 0.408939 7 1 0 1.813258 1.222167 -1.046463 8 1 0 1.815679 -1.218304 -1.046801 9 1 0 0.023262 1.036019 1.475716 10 1 0 0.025438 -1.036418 1.475536 11 6 0 -1.499955 0.682172 -0.256410 12 6 0 -1.498598 -0.684985 -0.256088 13 1 0 -2.001696 1.247977 0.519024 14 1 0 -1.999193 -1.251370 0.519640 15 1 0 -1.310400 1.244351 -1.163281 16 1 0 -1.308071 -1.247197 -1.162720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.830104 0.000000 3 C 2.428934 1.368625 0.000000 4 C 1.368586 2.428957 1.422808 0.000000 5 H 1.081706 3.902397 3.414193 2.142165 0.000000 6 H 3.902416 1.081709 2.142222 3.414238 4.967551 7 H 3.388241 2.138568 1.089983 2.158804 4.278165 8 H 2.138533 3.388244 2.158785 1.089989 2.485848 9 H 2.654106 1.085905 2.154345 2.754960 3.684696 10 H 1.085890 2.654147 2.754989 2.154345 1.811675 11 C 2.915681 2.151839 2.731441 3.067028 3.676442 12 C 2.151977 2.915239 3.066890 2.731538 2.593050 13 H 3.567058 2.376372 3.372610 3.864211 4.358188 14 H 2.376646 3.566303 3.863945 3.372761 2.564434 15 H 3.567786 2.382817 2.743232 3.327190 4.335168 16 H 2.382536 3.567616 3.327276 2.743290 2.532913 6 7 8 9 10 6 H 0.000000 7 H 2.485922 0.000000 8 H 4.278188 2.440472 0.000000 9 H 1.811685 3.098407 3.828554 0.000000 10 H 3.684735 3.828575 3.098424 2.072438 0.000000 11 C 2.592801 3.448646 3.902558 2.333592 2.877501 12 C 3.676024 3.902603 3.448781 2.876987 2.333390 13 H 2.563754 4.123747 4.806943 2.249586 3.200414 14 H 4.357365 4.806854 4.124086 3.199461 2.249238 15 H 2.533310 3.125920 3.981282 2.964179 3.734933 16 H 4.335138 3.981705 3.126034 3.734550 2.963624 11 12 13 14 15 11 C 0.000000 12 C 1.367158 0.000000 13 H 1.083133 2.142487 0.000000 14 H 2.142447 1.083116 2.499348 0.000000 15 H 1.083693 2.140270 1.818806 3.087925 0.000000 16 H 2.140254 1.083681 3.087924 1.818792 2.491550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834759 3.8274520 2.4374712 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9261094456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000872 0.000002 -0.002918 Rot= 0.999999 -0.000002 0.001453 0.000001 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) = 0.111878522516 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.46D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010084408 -0.003803501 0.003822391 2 6 0.010100248 0.003809795 0.003807778 3 6 -0.000160841 0.002567588 0.000644244 4 6 -0.000148997 -0.002543865 0.000612596 5 1 0.000425137 -0.000214605 0.000281675 6 1 0.000428797 0.000212376 0.000279046 7 1 -0.000236894 -0.000164178 -0.000296184 8 1 -0.000229967 0.000163039 -0.000290755 9 1 -0.000508515 -0.000063500 -0.000624241 10 1 -0.000502080 0.000064098 -0.000614916 11 6 -0.010417470 -0.002425651 -0.004152245 12 6 -0.010452215 0.002406563 -0.004172073 13 1 0.000452052 0.000018144 0.000057998 14 1 0.000454935 -0.000023674 0.000065119 15 1 0.000355626 0.000022858 0.000292847 16 1 0.000355776 -0.000025487 0.000286719 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452215 RMS 0.003363019 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 = 0.000024000 at pt 19 Maximum DWI gradient std dev = 0.033655251 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.26116 # 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 0.388988 -1.420848 0.524179 2 6 0 0.385942 1.421420 0.524388 3 6 0 1.230651 0.717288 -0.277156 4 6 0 1.232157 -0.714793 -0.277286 5 1 0 0.256477 -2.488389 0.414176 6 1 0 0.251261 2.488717 0.414631 7 1 0 1.809435 1.219569 -1.052502 8 1 0 1.811933 -1.215711 -1.052774 9 1 0 0.012896 1.034047 1.467403 10 1 0 0.015164 -1.034450 1.467280 11 6 0 -1.517235 0.677115 -0.263271 12 6 0 -1.515928 -0.679974 -0.262978 13 1 0 -1.995135 1.250018 0.521654 14 1 0 -1.992588 -1.253444 0.522284 15 1 0 -1.303792 1.246448 -1.160085 16 1 0 -1.301486 -1.249288 -1.159564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842269 0.000000 3 C 2.433548 1.360812 0.000000 4 C 1.360805 2.433550 1.432081 0.000000 5 H 1.081343 3.913504 3.421011 2.139092 0.000000 6 H 3.913523 1.081345 2.139097 3.421020 4.977108 7 H 3.387535 2.133930 1.090155 2.162398 4.279226 8 H 2.133924 3.387528 2.162396 1.090156 2.488191 9 H 2.656619 1.085587 2.150988 2.754809 3.684585 10 H 1.085582 2.656656 2.754823 2.150991 1.811407 11 C 2.941974 2.190087 2.748215 3.081681 3.691260 12 C 2.190255 2.941584 3.081597 2.748343 2.621130 13 H 3.580164 2.387240 3.365649 3.861890 4.365431 14 H 2.387453 3.579428 3.861626 3.365774 2.568086 15 H 3.580044 2.392334 2.735503 3.325182 4.343011 16 H 2.392097 3.579914 3.325324 2.735589 2.537573 6 7 8 9 10 6 H 0.000000 7 H 2.488196 0.000000 8 H 4.279224 2.435281 0.000000 9 H 1.811412 3.100305 3.827432 0.000000 10 H 3.684633 3.827442 3.100307 2.068498 0.000000 11 C 2.620884 3.461774 3.910174 2.337506 2.876197 12 C 3.690896 3.910199 3.462001 2.875655 2.337454 13 H 2.567514 4.117481 4.801292 2.230084 3.186582 14 H 4.364655 4.801159 4.117840 3.185566 2.229808 15 H 2.537942 3.115201 3.972591 2.946604 3.720913 16 H 4.343016 3.972977 3.115430 3.720507 2.946190 11 12 13 14 15 11 C 0.000000 12 C 1.357090 0.000000 13 H 1.082919 2.137792 0.000000 14 H 2.137782 1.082917 2.503463 0.000000 15 H 1.083501 2.135628 1.818300 3.090998 0.000000 16 H 2.135630 1.083499 3.090982 1.818310 2.495737 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607352 3.7813178 2.4150834 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7319250018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000348 0.000000 -0.000117 Rot= 1.000000 0.000001 -0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109544743966 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015324926 -0.005873527 0.005787340 2 6 0.015316222 0.005907243 0.005791502 3 6 -0.000039711 0.003472004 0.000856492 4 6 -0.000037371 -0.003471219 0.000854799 5 1 0.000835501 -0.000402597 0.000506139 6 1 0.000835183 0.000404540 0.000505494 7 1 -0.000276861 -0.000219327 -0.000430224 8 1 -0.000276337 0.000218788 -0.000429635 9 1 -0.000634236 -0.000049737 -0.000723972 10 1 -0.000633752 0.000049666 -0.000722607 11 6 -0.016011434 -0.003398994 -0.006360797 12 6 -0.016027415 0.003361466 -0.006365598 13 1 0.000435664 0.000087960 0.000081575 14 1 0.000435238 -0.000087139 0.000079949 15 1 0.000377303 0.000086105 0.000285038 16 1 0.000377080 -0.000085231 0.000284507 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027415 RMS 0.005111452 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 = 0.000017222 at pt 45 Maximum DWI gradient std dev = 0.020780693 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.52234 # 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 0.405955 -1.427318 0.530410 2 6 0 0.402900 1.427927 0.530623 3 6 0 1.230628 0.721070 -0.276187 4 6 0 1.232139 -0.718575 -0.276319 5 1 0 0.268783 -2.494011 0.421263 6 1 0 0.263559 2.494365 0.421711 7 1 0 1.806425 1.216991 -1.058096 8 1 0 1.808921 -1.213138 -1.058363 9 1 0 0.005040 1.033413 1.460133 10 1 0 0.007311 -1.033823 1.460013 11 6 0 -1.534949 0.673266 -0.270291 12 6 0 -1.533656 -0.676165 -0.270000 13 1 0 -1.991289 1.251823 0.523029 14 1 0 -1.988753 -1.255244 0.523645 15 1 0 -1.299803 1.248243 -1.157830 16 1 0 -1.297495 -1.251074 -1.157313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.855247 0.000000 3 C 2.438495 1.354889 0.000000 4 C 1.354883 2.438496 1.439646 0.000000 5 H 1.081001 3.925754 3.427583 2.137018 0.000000 6 H 3.925772 1.081003 2.137021 3.427590 4.988378 7 H 3.387778 2.130353 1.090349 2.165039 4.280698 8 H 2.130349 3.387772 2.165036 1.090350 2.490372 9 H 2.660886 1.085321 2.148122 2.755085 3.686669 10 H 1.085319 2.660916 2.755095 2.148123 1.810944 11 C 2.969964 2.228506 2.765997 3.097423 3.709897 12 C 2.228672 2.969588 3.097349 2.766127 2.651640 13 H 3.595084 2.400669 3.361725 3.861594 4.376020 14 H 2.400893 3.594366 3.861343 3.361860 2.577110 15 H 3.594217 2.404654 2.730987 3.325081 4.354131 16 H 2.404415 3.594095 3.325228 2.731071 2.547552 6 7 8 9 10 6 H 0.000000 7 H 2.490371 0.000000 8 H 4.280694 2.430130 0.000000 9 H 1.810948 3.101639 3.826722 0.000000 10 H 3.686712 3.826728 3.101640 2.067238 0.000000 11 C 2.651396 3.475781 3.919317 2.344278 2.878658 12 C 3.709543 3.919346 3.476015 2.878125 2.344237 13 H 2.576531 4.113854 4.797752 2.216122 3.177502 14 H 4.375257 4.797628 4.114226 3.176504 2.215871 15 H 2.547915 3.107986 3.966416 2.933001 3.710725 16 H 4.354138 3.966800 3.108223 3.710323 2.932595 11 12 13 14 15 11 C 0.000000 12 C 1.349431 0.000000 13 H 1.082742 2.134352 0.000000 14 H 2.134344 1.082737 2.507069 0.000000 15 H 1.083337 2.132199 1.817540 3.093454 0.000000 16 H 2.132200 1.083335 3.093443 1.817547 2.499318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353562 3.7316863 2.3908927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4982793772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000377 0.000001 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581289966 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017291112 -0.006987818 0.006923567 2 6 0.017281950 0.007024734 0.006927506 3 6 0.000416329 0.003232957 0.000647710 4 6 0.000420369 -0.003231108 0.000645623 5 1 0.001228001 -0.000538278 0.000697860 6 1 0.001226961 0.000540771 0.000697361 7 1 -0.000229351 -0.000234761 -0.000448009 8 1 -0.000229592 0.000234349 -0.000447608 9 1 -0.000505638 0.000056806 -0.000664424 10 1 -0.000505423 -0.000057117 -0.000664366 11 6 -0.018574836 -0.002865324 -0.007354470 12 6 -0.018585613 0.002824354 -0.007356733 13 1 0.000206141 0.000098767 -0.000001110 14 1 0.000204893 -0.000098709 -0.000001992 15 1 0.000177193 0.000094947 0.000199631 16 1 0.000177504 -0.000094570 0.000199454 ------------------------------------------------------------------- Cartesian Forces: Max 0.018585613 RMS 0.005837248 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 = 0.000010753 at pt 45 Maximum DWI gradient std dev = 0.011160177 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78353 # 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 0.422659 -1.434046 0.537006 2 6 0 0.419595 1.434691 0.537223 3 6 0 1.231091 0.724066 -0.275568 4 6 0 1.232605 -0.721569 -0.275702 5 1 0 0.284305 -2.500452 0.429751 6 1 0 0.279066 2.500837 0.430194 7 1 0 1.804323 1.214498 -1.063101 8 1 0 1.806815 -1.210649 -1.063364 9 1 0 -0.000103 1.034302 1.454212 10 1 0 0.002169 -1.034715 1.454092 11 6 0 -1.552939 0.670510 -0.277395 12 6 0 -1.551655 -0.673448 -0.277106 13 1 0 -1.990611 1.253350 0.523004 14 1 0 -1.988090 -1.256772 0.523611 15 1 0 -1.298858 1.249745 -1.156682 16 1 0 -1.296543 -1.252575 -1.156165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868739 0.000000 3 C 2.443622 1.350609 0.000000 4 C 1.350604 2.443622 1.445636 0.000000 5 H 1.080679 3.938935 3.433860 2.135735 0.000000 6 H 3.938951 1.080681 2.135736 3.433865 5.001292 7 H 3.388824 2.127673 1.090562 2.166844 4.282513 8 H 2.127671 3.388818 2.166842 1.090564 2.492193 9 H 2.666971 1.085047 2.145746 2.755948 3.691191 10 H 1.085045 2.666995 2.755954 2.145744 1.810320 11 C 2.999232 2.266818 2.784545 3.114023 3.732361 12 C 2.266981 2.998868 3.113956 2.784676 2.684834 13 H 3.611948 2.417061 3.361135 3.863594 4.390327 14 H 2.417295 3.611248 3.863358 3.361283 2.592166 15 H 3.610392 2.420041 2.730081 3.327237 4.368884 16 H 2.419797 3.610276 3.327386 2.730161 2.563476 6 7 8 9 10 6 H 0.000000 7 H 2.492189 0.000000 8 H 4.282507 2.425148 0.000000 9 H 1.810325 3.102465 3.826610 0.000000 10 H 3.691229 3.826615 3.102465 2.069018 0.000000 11 C 2.684590 3.490625 3.929943 2.354167 2.885169 12 C 3.732011 3.929977 3.490860 2.884646 2.354130 13 H 2.591578 4.113243 4.796697 2.208450 3.173853 14 H 4.389573 4.796585 4.113626 3.172874 2.208219 15 H 2.563835 3.104792 3.963263 2.924029 3.705073 16 H 4.368888 3.963645 3.105029 3.704677 2.923621 11 12 13 14 15 11 C 0.000000 12 C 1.343959 0.000000 13 H 1.082543 2.131997 0.000000 14 H 2.131991 1.082539 2.510124 0.000000 15 H 1.083151 2.129843 1.816557 3.095328 0.000000 16 H 2.129843 1.083150 3.095319 1.816563 2.502321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079936 3.6791816 2.3652327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2279607970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103398625752 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017522668 -0.007271797 0.007293316 2 6 0.017513052 0.007308961 0.007297881 3 6 0.000804714 0.002655653 0.000425031 4 6 0.000808129 -0.002653423 0.000423590 5 1 0.001539979 -0.000614562 0.000828076 6 1 0.001538589 0.000617631 0.000827758 7 1 -0.000154638 -0.000227954 -0.000407676 8 1 -0.000155115 0.000227662 -0.000407480 9 1 -0.000294323 0.000181659 -0.000528639 10 1 -0.000294212 -0.000181710 -0.000528791 11 6 -0.019254821 -0.002109459 -0.007594277 12 6 -0.019261813 0.002067891 -0.007594829 13 1 -0.000076648 0.000093075 -0.000104597 14 1 -0.000077994 -0.000093429 -0.000105359 15 1 -0.000079019 0.000087404 0.000087973 16 1 -0.000078549 -0.000087603 0.000088023 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261813 RMS 0.005979737 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007659372 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.04475 # 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 0.439087 -1.440811 0.543766 2 6 0 0.436014 1.441491 0.543987 3 6 0 1.231906 0.726427 -0.275169 4 6 0 1.233423 -0.723928 -0.275304 5 1 0 0.302825 -2.507486 0.439395 6 1 0 0.297571 2.507909 0.439835 7 1 0 1.803050 1.212103 -1.067477 8 1 0 1.805536 -1.208256 -1.067739 9 1 0 -0.002727 1.036625 1.449694 10 1 0 -0.000454 -1.037039 1.449572 11 6 0 -1.571046 0.668544 -0.284515 12 6 0 -1.569768 -0.671521 -0.284226 13 1 0 -1.992932 1.254640 0.521690 14 1 0 -1.990424 -1.258068 0.522288 15 1 0 -1.300782 1.250993 -1.156595 16 1 0 -1.298462 -1.253828 -1.156078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.882304 0.000000 3 C 2.448701 1.347508 0.000000 4 C 1.347504 2.448701 1.450356 0.000000 5 H 1.080397 3.952607 3.439766 2.134921 0.000000 6 H 3.952621 1.080398 2.134921 3.439769 5.015398 7 H 3.390347 2.125611 1.090797 2.168001 4.284470 8 H 2.125609 3.390341 2.167998 1.090798 2.493509 9 H 2.674621 1.084765 2.143757 2.757396 3.697945 10 H 1.084763 2.674640 2.757400 2.143755 1.809600 11 C 3.029202 2.304811 2.803564 3.131151 3.758006 12 C 2.304967 3.028848 3.131088 2.803695 2.720478 13 H 3.630518 2.436224 3.363565 3.867725 4.408046 14 H 2.436469 3.629834 3.867502 3.363725 2.612835 15 H 3.628248 2.438182 2.732506 3.331544 4.386902 16 H 2.437931 3.628136 3.331691 2.732580 2.584823 6 7 8 9 10 6 H 0.000000 7 H 2.493505 0.000000 8 H 4.284462 2.420360 0.000000 9 H 1.809605 3.102865 3.827110 0.000000 10 H 3.697978 3.827113 3.102864 2.073665 0.000000 11 C 2.720234 3.506138 3.941716 2.366978 2.895311 12 C 3.757658 3.941753 3.506373 2.894798 2.366939 13 H 2.612237 4.115426 4.797968 2.206725 3.175331 14 H 4.407301 4.797869 4.115821 3.174372 2.206510 15 H 2.585180 3.105354 3.962955 2.919528 3.703789 16 H 4.386903 3.963337 3.105589 3.703397 2.919115 11 12 13 14 15 11 C 0.000000 12 C 1.340066 0.000000 13 H 1.082341 2.130415 0.000000 14 H 2.130410 1.082338 2.512710 0.000000 15 H 1.082966 2.128249 1.815413 3.096716 0.000000 16 H 2.128248 1.082965 3.096709 1.815418 2.504822 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798324 3.6248896 2.3386971 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9309703117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000422 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100218289851 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016870809 -0.007027992 0.007163763 2 6 0.016861519 0.007063586 0.007168352 3 6 0.001061641 0.002059111 0.000278106 4 6 0.001064156 -0.002056565 0.000277044 5 1 0.001752031 -0.000637590 0.000895611 6 1 0.001750554 0.000641077 0.000895445 7 1 -0.000082006 -0.000211670 -0.000345458 8 1 -0.000082528 0.000211503 -0.000345333 9 1 -0.000088188 0.000289856 -0.000377960 10 1 -0.000087976 -0.000289632 -0.000378206 11 6 -0.018866742 -0.001467693 -0.007404708 12 6 -0.018871272 0.001427503 -0.007404459 13 1 -0.000330170 0.000081333 -0.000196141 14 1 -0.000331429 -0.000082116 -0.000196734 15 1 -0.000310446 0.000074084 -0.000014747 16 1 -0.000309952 -0.000074797 -0.000014575 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871272 RMS 0.005805199 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= -0.0001500871 Current lowest Hessian eigenvalue = 0.0000210284 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492884 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30600 # 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 0.455252 -1.447460 0.550553 2 6 0 0.452171 1.448174 0.550778 3 6 0 1.232978 0.728288 -0.274890 4 6 0 1.234498 -0.725786 -0.275025 5 1 0 0.323983 -2.514881 0.449907 6 1 0 0.318712 2.515345 0.450347 7 1 0 1.802491 1.209801 -1.071248 8 1 0 1.804972 -1.205955 -1.071509 9 1 0 -0.003161 1.040216 1.446506 10 1 0 -0.000885 -1.040626 1.446381 11 6 0 -1.589177 0.667127 -0.291604 12 6 0 -1.587903 -0.670143 -0.291315 13 1 0 -1.997927 1.255735 0.519261 14 1 0 -1.995432 -1.259174 0.519853 15 1 0 -1.305236 1.252029 -1.157459 16 1 0 -1.302910 -1.254874 -1.156939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.895635 0.000000 3 C 2.453588 1.345223 0.000000 4 C 1.345220 2.453587 1.454075 0.000000 5 H 1.080162 3.966411 3.445250 2.134344 0.000000 6 H 3.966423 1.080163 2.134344 3.445252 5.030229 7 H 3.392098 2.123949 1.091049 2.168660 4.286392 8 H 2.123948 3.392092 2.168657 1.091049 2.494258 9 H 2.683543 1.084475 2.142089 2.759390 3.706609 10 H 1.084473 2.683559 2.759393 2.142087 1.808847 11 C 3.059476 2.342380 2.822867 3.148590 3.786185 12 C 2.342530 3.059132 3.148531 2.822996 2.758220 13 H 3.650524 2.457845 3.368623 3.873743 4.428727 14 H 2.458098 3.649856 3.873533 3.368795 2.638443 15 H 3.647446 2.458664 2.737840 3.337767 4.407675 16 H 2.458404 3.647338 3.337914 2.737909 2.610815 6 7 8 9 10 6 H 0.000000 7 H 2.494253 0.000000 8 H 4.286384 2.415757 0.000000 9 H 1.808851 3.102939 3.828189 0.000000 10 H 3.706638 3.828191 3.102938 2.080844 0.000000 11 C 2.757978 3.522180 3.954356 2.382367 2.908554 12 C 3.785839 3.954397 3.522413 2.908050 2.382325 13 H 2.637836 4.120074 4.801302 2.210276 3.181352 14 H 4.427989 4.801215 4.120478 3.180412 2.210076 15 H 2.611171 3.109210 3.965157 2.919058 3.706425 16 H 4.407672 3.965537 3.109441 3.706037 2.918638 11 12 13 14 15 11 C 0.000000 12 C 1.337270 0.000000 13 H 1.082145 2.129356 0.000000 14 H 2.129352 1.082142 2.514910 0.000000 15 H 1.082791 2.127169 1.814173 3.097722 0.000000 16 H 2.127167 1.082791 3.097717 1.814177 2.506904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517399 3.5696359 2.3117238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6158830724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000435 0.000000 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) = 0.971578036537E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015793907 -0.006491579 0.006747712 2 6 0.015785321 0.006524748 0.006752023 3 6 0.001208311 0.001551526 0.000207219 4 6 0.001210009 -0.001548804 0.000206423 5 1 0.001864921 -0.000619472 0.000909260 6 1 0.001863507 0.000623201 0.000909214 7 1 -0.000022837 -0.000192290 -0.000281172 8 1 -0.000023329 0.000192227 -0.000281073 9 1 0.000077416 0.000367731 -0.000242553 10 1 0.000077764 -0.000367280 -0.000242833 11 6 -0.017906976 -0.001004133 -0.006984646 12 6 -0.017909994 0.000966340 -0.006984071 13 1 -0.000523688 0.000068638 -0.000262411 14 1 -0.000524801 -0.000069757 -0.000262855 15 1 -0.000484995 0.000060160 -0.000095235 16 1 -0.000484536 -0.000061256 -0.000095003 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909994 RMS 0.005466580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119197 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56727 # 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 0.471179 -1.453896 0.557283 2 6 0 0.468089 1.454643 0.557513 3 6 0 1.234254 0.729758 -0.274659 4 6 0 1.235775 -0.727254 -0.274795 5 1 0 0.347337 -2.522420 0.461005 6 1 0 0.342048 2.522931 0.461445 7 1 0 1.802529 1.207579 -1.074480 8 1 0 1.805003 -1.203734 -1.074739 9 1 0 -0.001771 1.044867 1.444505 10 1 0 0.000510 -1.045271 1.444376 11 6 0 -1.607290 0.666085 -0.298638 12 6 0 -1.606019 -0.669139 -0.298348 13 1 0 -2.005219 1.256669 0.515917 14 1 0 -2.002738 -1.260123 0.516504 15 1 0 -1.311815 1.252888 -1.159133 16 1 0 -1.309483 -1.255748 -1.158610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.908541 0.000000 3 C 2.458202 1.343494 0.000000 4 C 1.343491 2.458201 1.457013 0.000000 5 H 1.079977 3.980067 3.450288 2.133857 0.000000 6 H 3.980076 1.079978 2.133857 3.450289 5.045354 7 H 3.393905 2.122538 1.091313 2.168936 4.288146 8 H 2.122537 3.393900 2.168934 1.091313 2.494442 9 H 2.693447 1.084177 2.140694 2.761869 3.716811 10 H 1.084176 2.693461 2.761872 2.140693 1.808114 11 C 3.089814 2.379499 2.842358 3.166225 3.816305 12 C 2.379643 3.089477 3.166168 2.842485 2.797654 13 H 3.671706 2.481568 3.375919 3.881394 4.451859 14 H 2.481829 3.671052 3.881195 3.376102 2.668206 15 H 3.667674 2.481056 2.745620 3.345629 4.430641 16 H 2.480788 3.667569 3.345774 2.745683 2.640580 6 7 8 9 10 6 H 0.000000 7 H 2.494437 0.000000 8 H 4.288138 2.411314 0.000000 9 H 1.808118 3.102782 3.829781 0.000000 10 H 3.716836 3.829784 3.102781 2.090139 0.000000 11 C 2.797413 3.538645 3.967657 2.399941 2.924356 12 C 3.815961 3.967700 3.538876 2.923861 2.399896 13 H 2.667592 4.126829 4.806409 2.218320 3.191225 14 H 4.451128 4.806333 4.127242 3.190303 2.218132 15 H 2.640936 3.115824 3.969467 2.922057 3.712411 16 H 4.430637 3.969846 3.116050 3.712027 2.921630 11 12 13 14 15 11 C 0.000000 12 C 1.335224 0.000000 13 H 1.081960 2.128644 0.000000 14 H 2.128641 1.081958 2.516793 0.000000 15 H 1.082633 2.126427 1.812903 3.098444 0.000000 16 H 2.126425 1.082633 3.098440 1.812906 2.508637 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242944 3.5139949 2.2846081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2893588461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000443 0.000000 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) = 0.942792339866E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-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 0.014532919 -0.005821998 0.006191780 2 6 0.014525200 0.005852376 0.006195666 3 6 0.001284388 0.001150359 0.000187534 4 6 0.001285451 -0.001147561 0.000186926 5 1 0.001890931 -0.000573103 0.000881933 6 1 0.001889663 0.000576916 0.000881977 7 1 0.000020549 -0.000172655 -0.000224014 8 1 0.000020108 0.000172671 -0.000223925 9 1 0.000196356 0.000413698 -0.000133285 10 1 0.000196818 -0.000413087 -0.000133570 11 6 -0.016666740 -0.000687125 -0.006452160 12 6 -0.016668870 0.000652195 -0.006451496 13 1 -0.000654319 0.000056685 -0.000302350 14 1 -0.000655279 -0.000058030 -0.000302677 15 1 -0.000598787 0.000047499 -0.000151297 16 1 -0.000598387 -0.000048839 -0.000151042 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668870 RMS 0.005051081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252583 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82857 # 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 0.486898 -1.460066 0.563912 2 6 0 0.483800 1.460846 0.564146 3 6 0 1.235709 0.730923 -0.274429 4 6 0 1.237231 -0.728416 -0.274566 5 1 0 0.372422 -2.529917 0.472436 6 1 0 0.367117 2.530478 0.472876 7 1 0 1.803048 1.205426 -1.077256 8 1 0 1.805517 -1.201580 -1.077514 9 1 0 0.001118 1.050364 1.443526 10 1 0 0.003404 -1.050760 1.443394 11 6 0 -1.625378 0.665300 -0.305604 12 6 0 -1.624109 -0.668392 -0.305314 13 1 0 -2.014458 1.257468 0.511844 14 1 0 -2.011988 -1.260940 0.512426 15 1 0 -1.320129 1.253601 -1.161476 16 1 0 -1.317792 -1.256480 -1.160951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.920914 0.000000 3 C 2.462513 1.342149 0.000000 4 C 1.342147 2.462512 1.459340 0.000000 5 H 1.079840 3.993371 3.454874 2.133381 0.000000 6 H 3.993379 1.079841 2.133380 3.454874 5.060397 7 H 3.395664 2.121286 1.091585 2.168918 4.289642 8 H 2.121285 3.395659 2.168916 1.091585 2.494110 9 H 2.704064 1.083876 2.139539 2.764756 3.728176 10 H 1.083875 2.704075 2.764758 2.139538 1.807440 11 C 3.120088 2.416193 2.862009 3.184013 3.847852 12 C 2.416330 3.119759 3.183959 2.862135 2.838363 13 H 3.693844 2.507068 3.385124 3.890458 4.476945 14 H 2.507336 3.693204 3.890270 3.385316 2.701354 15 H 3.688672 2.504972 2.755423 3.354861 4.455267 16 H 2.504696 3.688570 3.355005 2.755480 2.673278 6 7 8 9 10 6 H 0.000000 7 H 2.494107 0.000000 8 H 4.289634 2.407007 0.000000 9 H 1.807444 3.102473 3.831808 0.000000 10 H 3.728197 3.831810 3.102472 2.101125 0.000000 11 C 2.838125 3.555459 3.981473 2.419342 2.942242 12 C 3.847509 3.981519 3.555688 2.941755 2.419294 13 H 2.700735 4.135372 4.813023 2.230127 3.204290 14 H 4.476221 4.812957 4.135793 3.203383 2.229951 15 H 2.673635 3.124685 3.975504 2.927974 3.721178 16 H 4.455261 3.975881 3.124906 3.720799 2.927540 11 12 13 14 15 11 C 0.000000 12 C 1.333692 0.000000 13 H 1.081789 2.128158 0.000000 14 H 2.128155 1.081787 2.518410 0.000000 15 H 1.082493 2.125905 1.811659 3.098957 0.000000 16 H 2.125903 1.082493 3.098954 1.811662 2.510081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978476 3.4583285 2.2575296 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9561475877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000445 0.000000 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) = 0.916137919179E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013215941 -0.005114780 0.005584658 2 6 0.013209132 0.005142295 0.005588065 3 6 0.001321445 0.000844441 0.000196449 4 6 0.001322058 -0.000841615 0.000195974 5 1 0.001846935 -0.000509841 0.000826484 6 1 0.001845856 0.000513567 0.000826594 7 1 0.000049665 -0.000153822 -0.000176983 8 1 0.000049279 0.000153894 -0.000176902 9 1 0.000275053 0.000431630 -0.000050609 10 1 0.000275591 -0.000430915 -0.000050878 11 6 -0.015313006 -0.000473138 -0.005875739 12 6 -0.015314628 0.000441221 -0.005875094 13 1 -0.000731014 0.000045872 -0.000320278 14 1 -0.000731835 -0.000047344 -0.000320519 15 1 -0.000660404 0.000036642 -0.000185739 16 1 -0.000660070 -0.000038108 -0.000185483 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314628 RMS 0.004607997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727528 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.08988 # 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 0.502439 -1.465941 0.570420 2 6 0 0.499334 1.466754 0.570658 3 6 0 1.237345 0.731849 -0.274171 4 6 0 1.238867 -0.729337 -0.274308 5 1 0 0.398786 -2.537219 0.483985 6 1 0 0.393466 2.537832 0.484428 7 1 0 1.803952 1.203332 -1.079664 8 1 0 1.806416 -1.199484 -1.079921 9 1 0 0.005251 1.056503 1.443419 10 1 0 0.007545 -1.056889 1.443284 11 6 0 -1.643455 0.664695 -0.312500 12 6 0 -1.642189 -0.667825 -0.312209 13 1 0 -2.025349 1.258149 0.507197 14 1 0 -2.022889 -1.261642 0.507776 15 1 0 -1.329846 1.254192 -1.164362 16 1 0 -1.327503 -1.257093 -1.163833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.932697 0.000000 3 C 2.466515 1.341075 0.000000 4 C 1.341073 2.466515 1.461187 0.000000 5 H 1.079746 4.006173 3.459015 2.132881 0.000000 6 H 4.006179 1.079746 2.132880 3.459014 5.075054 7 H 3.397313 2.120138 1.091861 2.168670 4.290829 8 H 2.120137 3.397308 2.168668 1.091862 2.493343 9 H 2.715151 1.083575 2.138591 2.767963 3.740350 10 H 1.083575 2.715161 2.767966 2.138590 1.806848 11 C 3.150242 2.452511 2.881837 3.201963 3.880386 12 C 2.452642 3.149920 3.201912 2.881962 2.879955 13 H 3.716770 2.534080 3.395982 3.900764 4.503530 14 H 2.534354 3.716142 3.900586 3.396183 2.737184 15 H 3.710238 2.530094 2.766903 3.365245 4.481073 16 H 2.529811 3.710139 3.365387 2.766955 2.708155 6 7 8 9 10 6 H 0.000000 7 H 2.493340 0.000000 8 H 4.290822 2.402818 0.000000 9 H 1.806852 3.102070 3.834178 0.000000 10 H 3.740369 3.834181 3.102069 2.113393 0.000000 11 C 2.879720 3.572575 3.995712 2.440286 2.961829 12 C 3.880046 3.995761 3.572803 2.961349 2.440235 13 H 2.736562 4.145441 4.820926 2.245108 3.219987 14 H 4.502813 4.820870 4.145869 3.219096 2.244942 15 H 2.708514 3.135355 3.982938 2.936339 3.732228 16 H 4.481066 3.983314 3.135572 3.731852 2.935897 11 12 13 14 15 11 C 0.000000 12 C 1.332521 0.000000 13 H 1.081634 2.127818 0.000000 14 H 2.127816 1.081632 2.519793 0.000000 15 H 1.082371 2.125528 1.810483 3.099319 0.000000 16 H 2.125526 1.082371 3.099318 1.810486 2.511286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726031 3.4028449 2.2305882 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6194788289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000439 0.000000 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) = 0.891746878386E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011911363 -0.004422103 0.004975804 2 6 0.011905450 0.004446800 0.004978742 3 6 0.001339638 0.000616017 0.000218636 4 6 0.001339942 -0.000613188 0.000218259 5 1 0.001750330 -0.000438670 0.000753757 6 1 0.001749447 0.000442215 0.000753902 7 1 0.000067286 -0.000136066 -0.000140003 8 1 0.000066953 0.000136175 -0.000139930 9 1 0.000323342 0.000427108 0.000009500 10 1 0.000323916 -0.000426338 0.000009252 11 6 -0.013940151 -0.000327998 -0.005294499 12 6 -0.013941484 0.000299078 -0.005293917 13 1 -0.000765875 0.000036278 -0.000321800 14 1 -0.000766575 -0.000037803 -0.000321974 15 1 -0.000681924 0.000027646 -0.000202984 16 1 -0.000681657 -0.000029151 -0.000202744 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941484 RMS 0.004164807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442763 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.35119 # 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 0.517829 -1.471504 0.576802 2 6 0 0.514716 1.472349 0.577043 3 6 0 1.239178 0.732585 -0.273861 4 6 0 1.240701 -0.730070 -0.273999 5 1 0 0.425998 -2.544203 0.495480 6 1 0 0.420664 2.544871 0.495925 7 1 0 1.805160 1.201293 -1.081787 8 1 0 1.807619 -1.197443 -1.082043 9 1 0 0.010458 1.063093 1.444066 10 1 0 0.012761 -1.063467 1.443926 11 6 0 -1.661551 0.664220 -0.319327 12 6 0 -1.660287 -0.667386 -0.319035 13 1 0 -2.037665 1.258723 0.502097 14 1 0 -2.035216 -1.262240 0.502674 15 1 0 -1.340698 1.254681 -1.167682 16 1 0 -1.338351 -1.257606 -1.167149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943855 0.000000 3 C 2.470219 1.340200 0.000000 4 C 1.340198 2.470218 1.462655 0.000000 5 H 1.079689 4.018359 3.462727 2.132350 0.000000 6 H 4.018364 1.079689 2.132350 3.462727 5.089076 7 H 3.398821 2.119065 1.092139 2.168247 4.291689 8 H 2.119064 3.398817 2.168246 1.092139 2.492231 9 H 2.726492 1.083280 2.137817 2.771404 3.753008 10 H 1.083279 2.726501 2.771406 2.137816 1.806348 11 C 3.180262 2.488512 2.901891 3.220119 3.913534 12 C 2.488638 3.179947 3.220070 2.902014 2.922063 13 H 3.740357 2.562401 3.408318 3.912199 4.531216 14 H 2.562680 3.739741 3.912031 3.408527 2.775077 15 H 3.732216 2.556170 2.779794 3.376614 4.507642 16 H 2.555880 3.732120 3.376755 2.779842 2.744557 6 7 8 9 10 6 H 0.000000 7 H 2.492228 0.000000 8 H 4.291682 2.398738 0.000000 9 H 1.806351 3.101610 3.836800 0.000000 10 H 3.753024 3.836803 3.101610 2.126561 0.000000 11 C 2.921832 3.589969 4.010320 2.462573 2.982832 12 C 3.913197 4.010371 3.590196 2.982360 2.462519 13 H 2.774454 4.156836 4.829954 2.262826 3.237878 14 H 4.530506 4.829907 4.157271 3.237001 2.262671 15 H 2.744917 3.147483 3.991509 2.946787 3.745152 16 H 4.507636 3.991883 3.147696 3.744779 2.946338 11 12 13 14 15 11 C 0.000000 12 C 1.331607 0.000000 13 H 1.081495 2.127573 0.000000 14 H 2.127571 1.081493 2.520964 0.000000 15 H 1.082265 2.125249 1.809404 3.099571 0.000000 16 H 2.125247 1.082266 3.099570 1.809406 2.512289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486778 3.3476490 2.2038327 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2814809687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000425 0.000000 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) = 0.869641030929E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010655340 -0.003769649 0.004391229 2 6 0.010650283 0.003791659 0.004393732 3 6 0.001350311 0.000447859 0.000244676 4 6 0.001350415 -0.000445033 0.000244367 5 1 0.001616998 -0.000366281 0.000672089 6 1 0.001616304 0.000369563 0.000672252 7 1 0.000076238 -0.000119359 -0.000111709 8 1 0.000075950 0.000119490 -0.000111647 9 1 0.000350281 0.000405766 0.000052110 10 1 0.000350857 -0.000404971 0.000051887 11 6 -0.012600756 -0.000228437 -0.004730360 12 6 -0.012601922 0.000202397 -0.004729848 13 1 -0.000770158 0.000027950 -0.000312060 14 1 -0.000770753 -0.000029471 -0.000312185 15 1 -0.000674798 0.000020391 -0.000207376 16 1 -0.000674593 -0.000021873 -0.000207157 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601922 RMS 0.003736533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327268 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61252 # 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 0.533088 -1.476742 0.583055 2 6 0 0.529968 1.477618 0.583300 3 6 0 1.241239 0.733171 -0.273487 4 6 0 1.242762 -0.730652 -0.273625 5 1 0 0.453650 -2.550772 0.506773 6 1 0 0.448304 2.551496 0.507222 7 1 0 1.806604 1.199311 -1.083700 8 1 0 1.809058 -1.195459 -1.083955 9 1 0 0.016640 1.069957 1.445380 10 1 0 0.018954 -1.070317 1.445237 11 6 0 -1.679700 0.663839 -0.326088 12 6 0 -1.678437 -0.667043 -0.325795 13 1 0 -2.051239 1.259198 0.496635 14 1 0 -2.048800 -1.262742 0.497209 15 1 0 -1.352479 1.255086 -1.171344 16 1 0 -1.350130 -1.258036 -1.170808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.954361 0.000000 3 C 2.473633 1.339474 0.000000 4 C 1.339473 2.473632 1.463824 0.000000 5 H 1.079662 4.029839 3.466033 2.131796 0.000000 6 H 4.029843 1.079662 2.131796 3.466032 5.102270 7 H 3.400173 2.118052 1.092414 2.167694 4.292227 8 H 2.118051 3.400169 2.167693 1.092415 2.490868 9 H 2.737882 1.082993 2.137187 2.774986 3.765851 10 H 1.082993 2.737890 2.774989 2.137186 1.805940 11 C 3.210149 2.524253 2.922235 3.238540 3.946968 12 C 2.524374 3.209840 3.238494 2.922357 2.964354 13 H 3.764516 2.591881 3.422018 3.924698 4.559653 14 H 2.592164 3.763911 3.924539 3.422235 2.814492 15 H 3.754485 2.583003 2.793907 3.388854 4.534615 16 H 2.582707 3.754392 3.388995 2.793950 2.781917 6 7 8 9 10 6 H 0.000000 7 H 2.490866 0.000000 8 H 4.292221 2.394771 0.000000 9 H 1.805943 3.101120 3.839584 0.000000 10 H 3.765865 3.839587 3.101120 2.140275 0.000000 11 C 2.964127 3.607634 4.025268 2.486081 3.005048 12 C 3.946636 4.025321 3.607859 3.004582 2.486025 13 H 2.813869 4.169412 4.839990 2.282992 3.257634 14 H 4.558951 4.839951 4.169854 3.256771 2.282847 15 H 2.782280 3.160791 4.001015 2.959055 3.759630 16 H 4.534609 4.001389 3.161001 3.759261 2.958600 11 12 13 14 15 11 C 0.000000 12 C 1.330883 0.000000 13 H 1.081373 2.127388 0.000000 14 H 2.127386 1.081371 2.521941 0.000000 15 H 1.082175 2.125036 1.808435 3.099740 0.000000 16 H 2.125035 1.082176 3.099740 1.808437 2.513123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261439 3.2927804 2.1772820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9435360281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000403 0.000000 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) = 0.849772304858E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009466585 -0.003168286 0.003843795 2 6 0.009462332 0.003187776 0.003845911 3 6 0.001358740 0.000325387 0.000269031 4 6 0.001358721 -0.000322563 0.000268766 5 1 0.001460599 -0.000297309 0.000587551 6 1 0.001460075 0.000300277 0.000587717 7 1 0.000079072 -0.000103581 -0.000090436 8 1 0.000078824 0.000103723 -0.000090385 9 1 0.000362707 0.000372540 0.000081792 10 1 0.000363257 -0.000371740 0.000081596 11 6 -0.011323525 -0.000159321 -0.004195203 12 6 -0.011324586 0.000135996 -0.004194755 13 1 -0.000752916 0.000020906 -0.000295121 14 1 -0.000753422 -0.000022385 -0.000295210 15 1 -0.000648304 0.000014692 -0.000202621 16 1 -0.000648158 -0.000016111 -0.000202427 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324586 RMS 0.003331177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002321119 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 2.87384 # 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 0.548228 -1.481637 0.589180 2 6 0 0.545101 1.482544 0.589428 3 6 0 1.243570 0.733640 -0.273036 4 6 0 1.245093 -0.731116 -0.273175 5 1 0 0.481360 -2.556852 0.517746 6 1 0 0.476003 2.557632 0.518197 7 1 0 1.808235 1.197395 -1.085468 8 1 0 1.810684 -1.193539 -1.085721 9 1 0 0.023755 1.076923 1.447306 10 1 0 0.026079 -1.077268 1.447159 11 6 0 -1.697937 0.663530 -0.332787 12 6 0 -1.696676 -0.666771 -0.332494 13 1 0 -2.065953 1.259582 0.490877 14 1 0 -2.063524 -1.263155 0.491450 15 1 0 -1.365035 1.255419 -1.175271 16 1 0 -1.362683 -1.258397 -1.174731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.964182 0.000000 3 C 2.476766 1.338866 0.000000 4 C 1.338865 2.476765 1.464757 0.000000 5 H 1.079658 4.040534 3.468953 2.131233 0.000000 6 H 4.040538 1.079658 2.131233 3.468952 5.114486 7 H 3.401363 2.117096 1.092684 2.167049 4.292465 8 H 2.117095 3.401360 2.167047 1.092685 2.489343 9 H 2.749124 1.082720 2.136672 2.778620 3.778598 10 H 1.082720 2.749131 2.778623 2.136672 1.805619 11 C 3.239910 2.559782 2.942950 3.257303 3.980402 12 C 2.559899 3.239608 3.257259 2.943071 3.006518 13 H 3.789180 2.622409 3.437023 3.938234 4.588539 14 H 2.622695 3.788586 3.938083 3.437247 2.854956 15 H 3.776948 2.610435 2.809111 3.401892 4.561676 16 H 2.610134 3.776858 3.402032 2.809150 2.819744 6 7 8 9 10 6 H 0.000000 7 H 2.489342 0.000000 8 H 4.292460 2.390935 0.000000 9 H 1.805621 3.100616 3.842439 0.000000 10 H 3.778610 3.842443 3.100616 2.154192 0.000000 11 C 3.006296 3.625573 4.040549 2.510747 3.028335 12 C 3.980073 4.040604 3.625798 3.027877 2.510688 13 H 2.854334 4.183068 4.850957 2.305428 3.279015 14 H 4.587845 4.850926 4.183515 3.278164 2.305292 15 H 2.820109 3.175071 4.011310 2.972963 3.775416 16 H 4.561672 4.011683 3.175277 3.775051 2.972503 11 12 13 14 15 11 C 0.000000 12 C 1.330302 0.000000 13 H 1.081266 2.127238 0.000000 14 H 2.127236 1.081265 2.522738 0.000000 15 H 1.082098 2.124871 1.807583 3.099848 0.000000 16 H 2.124869 1.082099 3.099849 1.807584 2.513817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050570 3.2382412 2.1509405 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6065540849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000373 0.000000 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) = 0.832047447453E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-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 0.008354417 -0.002621536 0.003339401 2 6 0.008350915 0.002638685 0.003341177 3 6 0.001366527 0.000236728 0.000288356 4 6 0.001366433 -0.000233901 0.000288116 5 1 0.001292430 -0.000234721 0.000504471 6 1 0.001292052 0.000237348 0.000504629 7 1 0.000077807 -0.000088640 -0.000074513 8 1 0.000077594 0.000088784 -0.000074474 9 1 0.000365164 0.000331521 0.000101987 10 1 0.000365667 -0.000330731 0.000101817 11 6 -0.010123437 -0.000110865 -0.003695157 12 6 -0.010124424 0.000090068 -0.003694763 13 1 -0.000720969 0.000015132 -0.000273934 14 1 -0.000721396 -0.000016541 -0.000273995 15 1 -0.000609438 0.000010321 -0.000191643 16 1 -0.000609343 -0.000011652 -0.000191475 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124424 RMS 0.002952834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372951 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 3.13517 # 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 0.563252 -1.486167 0.595178 2 6 0 0.560119 1.487105 0.595429 3 6 0 1.246220 0.734015 -0.272503 4 6 0 1.247743 -0.731485 -0.272642 5 1 0 0.508770 -2.562386 0.528296 6 1 0 0.503404 2.563221 0.528751 7 1 0 1.810015 1.195558 -1.087144 8 1 0 1.812460 -1.191699 -1.087397 9 1 0 0.031795 1.083825 1.449811 10 1 0 0.034129 -1.084152 1.449661 11 6 0 -1.716300 0.663275 -0.339425 12 6 0 -1.715041 -0.666554 -0.339131 13 1 0 -2.081721 1.259883 0.484872 14 1 0 -2.079300 -1.263487 0.485444 15 1 0 -1.378246 1.255694 -1.179398 16 1 0 -1.375891 -1.258701 -1.178854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.973273 0.000000 3 C 2.479621 1.338352 0.000000 4 C 1.338351 2.479620 1.465500 0.000000 5 H 1.079671 4.050373 3.471508 2.130676 0.000000 6 H 4.050375 1.079671 2.130676 3.471507 5.125610 7 H 3.402392 2.116198 1.092945 2.166347 4.292439 8 H 2.116197 3.402390 2.166346 1.092945 2.487741 9 H 2.760018 1.082464 2.136249 2.782215 3.790982 10 H 1.082464 2.760025 2.782218 2.136248 1.805373 11 C 3.269548 2.595136 2.964120 3.276487 4.013573 12 C 2.595249 3.269251 3.276446 2.964241 3.048268 13 H 3.814294 2.653897 3.453309 3.952810 4.617604 14 H 2.654188 3.813710 3.952668 3.453540 2.896046 15 H 3.799517 2.638337 2.825320 3.415685 4.588549 16 H 2.638031 3.799430 3.415825 2.825356 2.857604 6 7 8 9 10 6 H 0.000000 7 H 2.487741 0.000000 8 H 4.292435 2.387259 0.000000 9 H 1.805375 3.100112 3.845283 0.000000 10 H 3.790992 3.845286 3.100111 2.167978 0.000000 11 C 3.048051 3.643804 4.056173 2.536545 3.052594 12 C 4.013249 4.056231 3.644029 3.052142 2.536486 13 H 2.895425 4.197735 4.862811 2.330032 3.301838 14 H 4.616918 4.862788 4.198188 3.300999 2.329906 15 H 2.857973 3.190162 4.022288 2.988393 3.792312 16 H 4.588547 4.022661 3.190366 3.791950 2.987928 11 12 13 14 15 11 C 0.000000 12 C 1.329830 0.000000 13 H 1.081175 2.127110 0.000000 14 H 2.127108 1.081174 2.523371 0.000000 15 H 1.082033 2.124740 1.806845 3.099911 0.000000 16 H 2.124738 1.082033 3.099911 1.806847 2.514397 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854712 3.1840158 2.1248068 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711777262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000335 0.000000 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) = 0.816343819615E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007323233 -0.002129620 0.002880236 2 6 0.007320425 0.002144616 0.002881718 3 6 0.001372794 0.000172702 0.000300672 4 6 0.001372656 -0.000169873 0.000300449 5 1 0.001121674 -0.000180203 0.000425924 6 1 0.001121417 0.000182482 0.000426068 7 1 0.000074103 -0.000074498 -0.000062455 8 1 0.000073920 0.000074639 -0.000062429 9 1 0.000360378 0.000286066 0.000115013 10 1 0.000360822 -0.000285298 0.000114868 11 6 -0.009007499 -0.000076683 -0.003233022 12 6 -0.009008423 0.000058219 -0.003232671 13 1 -0.000679309 0.000010548 -0.000250564 14 1 -0.000679669 -0.000011871 -0.000250602 15 1 -0.000563288 0.000007037 -0.000176674 16 1 -0.000563236 -0.000008265 -0.000176530 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008423 RMS 0.002603404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441342 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39649 # 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 0.578156 -1.490303 0.601046 2 6 0 0.575017 1.491272 0.601301 3 6 0 1.249244 0.734314 -0.271882 4 6 0 1.250766 -0.731778 -0.272022 5 1 0 0.535547 -2.567333 0.538345 6 1 0 0.530174 2.568223 0.538803 7 1 0 1.811925 1.193824 -1.088773 8 1 0 1.814366 -1.189961 -1.089025 9 1 0 0.040768 1.090493 1.452872 10 1 0 0.043113 -1.090801 1.452718 11 6 0 -1.734822 0.663063 -0.346001 12 6 0 -1.733565 -0.666380 -0.345706 13 1 0 -2.098478 1.260109 0.478659 14 1 0 -2.096067 -1.263746 0.479229 15 1 0 -1.392018 1.255922 -1.183663 16 1 0 -1.389662 -1.258959 -1.183117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.981576 0.000000 3 C 2.482193 1.337914 0.000000 4 C 1.337913 2.482192 1.466093 0.000000 5 H 1.079695 4.059285 3.473716 2.130140 0.000000 6 H 4.059287 1.079695 2.130140 3.473716 5.135559 7 H 3.403265 2.115364 1.093193 2.165624 4.292197 8 H 2.115363 3.403263 2.165623 1.093193 2.486134 9 H 2.770361 1.082229 2.135896 2.785682 3.802744 10 H 1.082228 2.770367 2.785685 2.135896 1.805192 11 C 3.299053 2.630336 2.985836 3.296178 4.046246 12 C 2.630445 3.298763 3.296141 2.985957 3.089342 13 H 3.839807 2.686272 3.470881 3.968448 4.646608 14 H 2.686566 3.839233 3.968314 3.471118 2.937384 15 H 3.822110 2.666593 2.842478 3.430211 4.614986 16 H 2.666283 3.822026 3.430352 2.842512 2.895117 6 7 8 9 10 6 H 0.000000 7 H 2.486134 0.000000 8 H 4.292193 2.383786 0.000000 9 H 1.805194 3.099618 3.848033 0.000000 10 H 3.802753 3.848037 3.099618 2.181296 0.000000 11 C 3.089129 3.662354 4.072164 2.563466 3.077740 12 C 4.045928 4.072224 3.662577 3.077295 2.563405 13 H 2.936766 4.213371 4.875534 2.356743 3.325956 14 H 4.645931 4.875519 4.213828 3.325129 2.356625 15 H 2.895488 3.205950 4.033881 3.005255 3.810147 16 H 4.614987 4.034255 3.206152 3.809789 3.004788 11 12 13 14 15 11 C 0.000000 12 C 1.329444 0.000000 13 H 1.081098 2.126994 0.000000 14 H 2.126992 1.081097 2.523856 0.000000 15 H 1.081977 2.124635 1.806217 3.099939 0.000000 16 H 2.124634 1.081978 3.099940 1.806218 2.514882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674474 3.1300863 2.0988812 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9379273825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802519939569E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006374895 -0.001691835 0.002466496 2 6 0.006372723 0.001704861 0.002467723 3 6 0.001375188 0.000126402 0.000304930 4 6 0.001375021 -0.000123574 0.000304715 5 1 0.000955652 -0.000134395 0.000354093 6 1 0.000955490 0.000136337 0.000354219 7 1 0.000069306 -0.000061203 -0.000052997 8 1 0.000069150 0.000061339 -0.000052984 9 1 0.000349854 0.000238960 0.000122279 10 1 0.000350231 -0.000238222 0.000122156 11 6 -0.007978073 -0.000052518 -0.002809696 12 6 -0.007978935 0.000036192 -0.002809379 13 1 -0.000631606 0.000007025 -0.000226428 14 1 -0.000631907 -0.000008252 -0.000226449 15 1 -0.000513503 0.000004606 -0.000159400 16 1 -0.000513486 -0.000005725 -0.000159278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978935 RMS 0.002283548 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 = 0.002496647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.65781 # 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 0.592924 -1.494011 0.606783 2 6 0 0.589781 1.495010 0.607041 3 6 0 1.252698 0.734553 -0.271174 4 6 0 1.254220 -0.732010 -0.271314 5 1 0 0.561393 -2.571666 0.547836 6 1 0 0.556014 2.572608 0.548298 7 1 0 1.813964 1.192218 -1.090380 8 1 0 1.816401 -1.188351 -1.090632 9 1 0 0.050678 1.096761 1.456465 10 1 0 0.053033 -1.097048 1.456308 11 6 0 -1.753531 0.662885 -0.352509 12 6 0 -1.752276 -0.666241 -0.352213 13 1 0 -2.116176 1.260270 0.472269 14 1 0 -2.113772 -1.263940 0.472839 15 1 0 -1.406275 1.256111 -1.188014 16 1 0 -1.403918 -1.259180 -1.187464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989023 0.000000 3 C 2.484474 1.337541 0.000000 4 C 1.337540 2.484473 1.466565 0.000000 5 H 1.079726 4.067206 3.475595 2.129636 0.000000 6 H 4.067207 1.079726 2.129636 3.475595 5.144276 7 H 3.403988 2.114603 1.093424 2.164910 4.291795 8 H 2.114602 3.403985 2.164910 1.093424 2.484589 9 H 2.779944 1.082015 2.135599 2.788932 3.813632 10 H 1.082014 2.779949 2.788935 2.135599 1.805062 11 C 3.328407 2.665385 3.008184 3.316459 4.078212 12 C 2.665491 3.328123 3.316424 3.008304 3.129504 13 H 3.865666 2.719460 3.489756 3.985181 4.675341 14 H 2.719757 3.865102 3.985054 3.489998 2.978637 15 H 3.844641 2.695094 2.860552 3.445461 4.640772 16 H 2.694781 3.844560 3.445602 2.860584 2.931950 6 7 8 9 10 6 H 0.000000 7 H 2.484589 0.000000 8 H 4.291792 2.380570 0.000000 9 H 1.805064 3.099147 3.850613 0.000000 10 H 3.813640 3.850616 3.099147 2.193810 0.000000 11 C 3.129296 3.681260 4.088559 2.591487 3.103685 12 C 4.077900 4.088622 3.681483 3.103246 2.591426 13 H 2.978021 4.229953 4.889127 2.385504 3.351230 14 H 4.674672 4.889119 4.230415 3.350414 2.385395 15 H 2.932323 3.222352 4.046049 3.023470 3.828756 16 H 4.640776 4.046424 3.222553 3.828403 3.022999 11 12 13 14 15 11 C 0.000000 12 C 1.329127 0.000000 13 H 1.081035 2.126884 0.000000 14 H 2.126883 1.081034 2.524211 0.000000 15 H 1.081930 2.124551 1.805690 3.099942 0.000000 16 H 2.124550 1.081930 3.099943 1.805691 2.515292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510544 3.0764447 2.0731686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6072992033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790422949840E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005509955 -0.001307502 0.002097205 2 6 0.005508355 0.001318744 0.002098218 3 6 0.001370639 0.000092766 0.000300873 4 6 0.001370457 -0.000089948 0.000300664 5 1 0.000800033 -0.000097170 0.000290438 6 1 0.000799942 0.000098791 0.000290548 7 1 0.000064479 -0.000048879 -0.000045116 8 1 0.000064347 0.000049008 -0.000045109 9 1 0.000334416 0.000192554 0.000124590 10 1 0.000334717 -0.000191853 0.000124490 11 6 -0.007034833 -0.000035461 -0.002425001 12 6 -0.007035637 0.000021081 -0.002424715 13 1 -0.000580609 0.000004403 -0.000202504 14 1 -0.000580859 -0.000005526 -0.000202513 15 1 -0.000462696 0.000002826 -0.000141086 16 1 -0.000462707 -0.000003834 -0.000140984 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035637 RMS 0.001993189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521065 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.91913 # 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 0.607532 -1.497255 0.612382 2 6 0 0.604385 1.498283 0.612642 3 6 0 1.256641 0.734744 -0.270383 4 6 0 1.258162 -0.732193 -0.270523 5 1 0 0.586053 -2.575366 0.556743 6 1 0 0.580671 2.576358 0.557209 7 1 0 1.816156 1.190770 -1.091976 8 1 0 1.818588 -1.186899 -1.092228 9 1 0 0.061504 1.102463 1.460552 10 1 0 0.063868 -1.102727 1.460393 11 6 0 -1.772449 0.662735 -0.358940 12 6 0 -1.771196 -0.666129 -0.358644 13 1 0 -2.134767 1.260373 0.465730 14 1 0 -2.132372 -1.264080 0.466300 15 1 0 -1.420948 1.256270 -1.192396 16 1 0 -1.418592 -1.259370 -1.191843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.995540 0.000000 3 C 2.486450 1.337221 0.000000 4 C 1.337221 2.486449 1.466938 0.000000 5 H 1.079759 4.074074 3.477162 2.129175 0.000000 6 H 4.074075 1.079760 2.129175 3.477161 5.151727 7 H 3.404569 2.113924 1.093633 2.164239 4.291295 8 H 2.113924 3.404567 2.164238 1.093633 2.483161 9 H 2.788561 1.081825 2.135346 2.791877 3.823408 10 H 1.081825 2.788565 2.791880 2.135346 1.804972 11 C 3.357578 2.700269 3.031239 3.337401 4.109295 12 C 2.700372 3.357300 3.337369 3.031360 3.168556 13 H 3.891815 2.753387 3.509957 4.003044 4.703620 14 H 2.753685 3.891260 4.002925 3.510204 3.019518 15 H 3.867021 2.723730 2.879510 3.461425 4.665723 16 H 2.723416 3.866944 3.461568 2.879542 2.967828 6 7 8 9 10 6 H 0.000000 7 H 2.483161 0.000000 8 H 4.291292 2.377670 0.000000 9 H 1.804974 3.098710 3.852948 0.000000 10 H 3.823414 3.852951 3.098710 2.205192 0.000000 11 C 3.168352 3.700574 4.105411 2.620553 3.130317 12 C 4.108988 4.105478 3.700797 3.129885 2.620491 13 H 3.018905 4.247480 4.903610 2.416239 3.377513 14 H 4.702960 4.903610 4.247947 3.376708 2.416138 15 H 2.968203 3.239324 4.058781 3.042936 3.847965 16 H 4.665732 4.059157 3.239523 3.847615 3.042463 11 12 13 14 15 11 C 0.000000 12 C 1.328864 0.000000 13 H 1.080985 2.126778 0.000000 14 H 2.126777 1.080984 2.524454 0.000000 15 H 1.081890 2.124484 1.805253 3.099929 0.000000 16 H 2.124483 1.081890 3.099930 1.805254 2.515641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363641 3.0231016 2.0476810 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798197376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779894367498E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004728199 -0.000976233 0.001770611 2 6 0.004727099 0.000985865 0.001771439 3 6 0.001356047 0.000068126 0.000289035 4 6 0.001355856 -0.000065337 0.000288832 5 1 0.000658928 -0.000067832 0.000235722 6 1 0.000658891 0.000069165 0.000235815 7 1 0.000060401 -0.000037708 -0.000038034 8 1 0.000060290 0.000037832 -0.000038036 9 1 0.000314613 0.000148857 0.000122469 10 1 0.000314844 -0.000148201 0.000122388 11 6 -0.006175950 -0.000023475 -0.002078150 12 6 -0.006176684 0.000010860 -0.002077886 13 1 -0.000528448 0.000002507 -0.000179485 14 1 -0.000528655 -0.000003527 -0.000179485 15 1 -0.000412700 0.000001524 -0.000122661 16 1 -0.000412731 -0.000002424 -0.000122577 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176684 RMS 0.001731758 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 = 0.002508356 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18045 # 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 0.621949 -1.500000 0.617832 2 6 0 0.618800 1.501058 0.618095 3 6 0 1.261121 0.734896 -0.269515 4 6 0 1.262641 -0.732336 -0.269657 5 1 0 0.609335 -2.578429 0.565071 6 1 0 0.603950 2.579469 0.565541 7 1 0 1.818551 1.189510 -1.093551 8 1 0 1.820979 -1.185634 -1.093803 9 1 0 0.073188 1.107450 1.465071 10 1 0 0.075559 -1.107690 1.464909 11 6 0 -1.791586 0.662606 -0.365281 12 6 0 -1.790336 -0.666039 -0.364983 13 1 0 -2.154211 1.260429 0.459070 14 1 0 -2.151824 -1.264173 0.459640 15 1 0 -1.435974 1.256403 -1.196760 16 1 0 -1.433619 -1.259537 -1.196203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.001059 0.000000 3 C 2.488109 1.336949 0.000000 4 C 1.336948 2.488108 1.467233 0.000000 5 H 1.079793 4.079843 3.478431 2.128765 0.000000 6 H 4.079843 1.079793 2.128765 3.478431 5.157901 7 H 3.405018 2.113338 1.093817 2.163638 4.290757 8 H 2.113337 3.405017 2.163637 1.093818 2.481899 9 H 2.796023 1.081660 2.135128 2.794439 3.831861 10 H 1.081660 2.796027 2.794442 2.135128 1.804909 11 C 3.386521 2.734956 3.055064 3.359064 4.139358 12 C 2.735057 3.386249 3.359036 3.055184 3.206347 13 H 3.918193 2.787971 3.531503 4.022069 4.731306 14 H 2.788272 3.917648 4.021957 3.531756 3.059802 15 H 3.889158 2.752389 2.899323 3.478093 4.689699 16 H 2.752074 3.889085 3.478238 2.899354 3.002537 6 7 8 9 10 6 H 0.000000 7 H 2.481900 0.000000 8 H 4.290755 2.375145 0.000000 9 H 1.804911 3.098318 3.854977 0.000000 10 H 3.831866 3.854979 3.098318 2.215141 0.000000 11 C 3.206148 3.720362 4.122785 2.650557 3.157494 12 C 4.139058 4.122855 3.720585 3.157068 2.650495 13 H 3.059192 4.265970 4.919022 2.448826 3.404640 14 H 4.730654 4.919028 4.266441 3.403845 2.448732 15 H 3.002914 3.256848 4.072086 3.063511 3.867576 16 H 4.689712 4.072466 3.257047 3.867231 3.063037 11 12 13 14 15 11 C 0.000000 12 C 1.328645 0.000000 13 H 1.080946 2.126675 0.000000 14 H 2.126674 1.080945 2.524603 0.000000 15 H 1.081856 2.124431 1.804897 3.099904 0.000000 16 H 2.124431 1.081856 3.099905 1.804898 2.515941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234419 2.9700926 2.0224361 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9560578473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.770774923474E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004028685 -0.000697666 0.001484273 2 6 0.004028012 0.000705866 0.001484947 3 6 0.001328927 0.000049902 0.000270778 4 6 0.001328729 -0.000047167 0.000270584 5 1 0.000534944 -0.000045354 0.000190022 6 1 0.000534945 0.000046434 0.000190100 7 1 0.000057531 -0.000027885 -0.000031271 8 1 0.000057440 0.000028006 -0.000031278 9 1 0.000291032 0.000109533 0.000116409 10 1 0.000291198 -0.000108929 0.000116344 11 6 -0.005398720 -0.000015089 -0.001767955 12 6 -0.005399379 0.000004065 -0.001767711 13 1 -0.000476795 0.000001171 -0.000157866 14 1 -0.000476966 -0.000002090 -0.000157860 15 1 -0.000364768 0.000000565 -0.000104792 16 1 -0.000364813 -0.000001362 -0.000104722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399379 RMS 0.001498287 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 = 0.002463720 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.44176 # 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 0.636141 -1.502222 0.623121 2 6 0 0.632990 1.503309 0.623386 3 6 0 1.266179 0.735017 -0.268582 4 6 0 1.267699 -0.732446 -0.268724 5 1 0 0.631117 -2.580865 0.572854 6 1 0 0.625731 2.581948 0.573327 7 1 0 1.821228 1.188462 -1.095072 8 1 0 1.823653 -1.184580 -1.095324 9 1 0 0.085621 1.111601 1.469931 10 1 0 0.087999 -1.111815 1.469766 11 6 0 -1.810944 0.662495 -0.371511 12 6 0 -1.809696 -0.665967 -0.371213 13 1 0 -2.174469 1.260445 0.452314 14 1 0 -2.172089 -1.264228 0.452884 15 1 0 -1.451286 1.256516 -1.201050 16 1 0 -1.448933 -1.259684 -1.200491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.005533 0.000000 3 C 2.489442 1.336716 0.000000 4 C 1.336715 2.489441 1.467464 0.000000 5 H 1.079825 4.084487 3.479423 2.128412 0.000000 6 H 4.084488 1.079825 2.128412 3.479423 5.162816 7 H 3.405349 2.112850 1.093973 2.163131 4.290240 8 H 2.112850 3.405348 2.163130 1.093974 2.480840 9 H 2.802183 1.081520 2.134937 2.796558 3.838830 10 H 1.081520 2.802186 2.796560 2.134937 1.804864 11 C 3.415190 2.769405 3.079698 3.381489 4.168317 12 C 2.769503 3.414924 3.381464 3.079819 3.242787 13 H 3.944748 2.823131 3.554409 4.042280 4.758309 14 H 2.823434 3.944211 4.042175 3.554666 3.099337 15 H 3.910958 2.780949 2.919944 3.495437 4.712603 16 H 2.780633 3.910890 3.495586 2.919976 3.035932 6 7 8 9 10 6 H 0.000000 7 H 2.480841 0.000000 8 H 4.290239 2.373043 0.000000 9 H 1.804866 3.097979 3.856648 0.000000 10 H 3.838834 3.856650 3.097979 2.223417 0.000000 11 C 3.242593 3.740703 4.140759 2.681336 3.185037 12 C 4.168023 4.140832 3.740925 3.184617 2.681274 13 H 3.098731 4.285461 4.935413 2.483084 3.432431 14 H 4.757665 4.935427 4.285936 3.431647 2.482997 15 H 3.036311 3.274937 4.085994 3.085000 3.887370 16 H 4.712621 4.086378 3.275136 3.887030 3.084525 11 12 13 14 15 11 C 0.000000 12 C 1.328462 0.000000 13 H 1.080917 2.126574 0.000000 14 H 2.126573 1.080917 2.524674 0.000000 15 H 1.081828 2.124389 1.804611 3.099872 0.000000 16 H 2.124389 1.081828 3.099873 1.804612 2.516201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123323 2.9174795 1.9974539 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365935884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762908850646E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409558 -0.000470980 0.001235148 2 6 0.003409231 0.000477914 0.001235691 3 6 0.001287928 0.000036304 0.000248182 4 6 0.001287731 -0.000033649 0.000248000 5 1 0.000429211 -0.000028584 0.000152756 6 1 0.000429238 0.000029449 0.000152821 7 1 0.000056002 -0.000019575 -0.000024627 8 1 0.000055928 0.000019694 -0.000024639 9 1 0.000264452 0.000075843 0.000107053 10 1 0.000264560 -0.000075296 0.000107002 11 6 -0.004699858 -0.000009232 -0.001492931 12 6 -0.004700449 -0.000000365 -0.001492707 13 1 -0.000426977 0.000000244 -0.000138002 14 1 -0.000427116 -0.000001065 -0.000137990 15 1 -0.000319694 -0.000000158 -0.000087908 16 1 -0.000319746 -0.000000543 -0.000087850 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700449 RMS 0.001291441 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 = 0.002400541 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.70307 # 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 0.650072 -1.503917 0.628231 2 6 0 0.646919 1.505032 0.628498 3 6 0 1.271842 0.735113 -0.267591 4 6 0 1.273361 -0.732530 -0.267733 5 1 0 0.651362 -2.582697 0.580142 6 1 0 0.645976 2.583822 0.580618 7 1 0 1.824293 1.187640 -1.096486 8 1 0 1.826714 -1.183752 -1.096740 9 1 0 0.098647 1.114841 1.475011 10 1 0 0.101029 -1.115029 1.474843 11 6 0 -1.830516 0.662398 -0.377610 12 6 0 -1.829271 -0.665910 -0.377311 13 1 0 -2.195506 1.260429 0.445483 14 1 0 -2.193133 -1.264253 0.446054 15 1 0 -1.466809 1.256612 -1.205213 16 1 0 -1.464459 -1.259814 -1.204651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.008950 0.000000 3 C 2.490451 1.336517 0.000000 4 C 1.336517 2.490450 1.467644 0.000000 5 H 1.079852 4.088017 3.480159 2.128119 0.000000 6 H 4.088018 1.079852 2.128119 3.480158 5.166521 7 H 3.405572 2.112467 1.094099 2.162733 4.289789 8 H 2.112467 3.405572 2.162733 1.094099 2.480007 9 H 2.806955 1.081404 2.134769 2.798194 3.844226 10 H 1.081404 2.806958 2.798196 2.134769 1.804829 11 C 3.443538 2.803564 3.105160 3.404695 4.196146 12 C 2.803660 3.443278 3.404674 3.105281 3.277854 13 H 3.971438 2.858795 3.578678 4.063693 4.784601 14 H 2.859098 3.970910 4.063595 3.578939 3.138061 15 H 3.932331 2.809280 2.941311 3.513415 4.734389 16 H 2.808964 3.932267 3.513567 2.941343 3.067931 6 7 8 9 10 6 H 0.000000 7 H 2.480007 0.000000 8 H 4.289788 2.371393 0.000000 9 H 1.804830 3.097701 3.857933 0.000000 10 H 3.844229 3.857935 3.097701 2.229871 0.000000 11 C 3.277664 3.761688 4.159417 2.712670 3.212739 12 C 4.195859 4.159494 3.761910 3.212326 2.712608 13 H 3.137459 4.306013 4.952850 2.518782 3.460702 14 H 4.783966 4.952871 4.306491 3.459928 2.518702 15 H 3.068312 3.293620 4.100541 3.107145 3.907109 16 H 4.734412 4.100929 3.293820 3.906773 3.106671 11 12 13 14 15 11 C 0.000000 12 C 1.328309 0.000000 13 H 1.080898 2.126476 0.000000 14 H 2.126475 1.080897 2.524684 0.000000 15 H 1.081804 2.124357 1.804386 3.099837 0.000000 16 H 2.124357 1.081805 3.099838 1.804387 2.516428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030421 2.8653476 1.9727512 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219511486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756147626283E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002867767 -0.000294290 0.001019705 2 6 0.002867705 0.000300121 0.001020142 3 6 0.001233158 0.000026087 0.000223738 4 6 0.001232963 -0.000023542 0.000223571 5 1 0.000341497 -0.000016434 0.000122813 6 1 0.000341538 0.000017121 0.000122868 7 1 0.000055658 -0.000012869 -0.000018140 8 1 0.000055598 0.000012987 -0.000018154 9 1 0.000235878 0.000048550 0.000095260 10 1 0.000235941 -0.000048065 0.000095222 11 6 -0.004075591 -0.000005114 -0.001251275 12 6 -0.004076111 -0.000003212 -0.001251070 13 1 -0.000380004 -0.000000405 -0.000120132 14 1 -0.000380118 -0.000000325 -0.000120116 15 1 -0.000277913 -0.000000730 -0.000072239 16 1 -0.000277967 0.000000119 -0.000072192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076111 RMS 0.001109534 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 = 0.002334631 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.96437 # 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 0.663709 -1.505101 0.633137 2 6 0 0.660557 1.506244 0.633406 3 6 0 1.278121 0.735189 -0.266547 4 6 0 1.279639 -0.732594 -0.266691 5 1 0 0.670108 -2.583971 0.586989 6 1 0 0.664724 2.585134 0.587469 7 1 0 1.827868 1.187046 -1.097728 8 1 0 1.830285 -1.183150 -1.097983 9 1 0 0.112067 1.117160 1.480169 10 1 0 0.114452 -1.117320 1.479999 11 6 0 -1.850288 0.662313 -0.383552 12 6 0 -1.849045 -0.665866 -0.383252 13 1 0 -2.217303 1.260390 0.438591 14 1 0 -2.214938 -1.264256 0.439163 15 1 0 -1.482456 1.256694 -1.209186 16 1 0 -1.480109 -1.259931 -1.208621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011347 0.000000 3 C 2.491151 1.336349 0.000000 4 C 1.336348 2.491150 1.467783 0.000000 5 H 1.079875 4.090490 3.480665 2.127885 0.000000 6 H 4.090490 1.079875 2.127885 3.480664 5.169108 7 H 3.405704 2.112186 1.094193 2.162451 4.289435 8 H 2.112185 3.405703 2.162451 1.094193 2.479403 9 H 2.810342 1.081311 2.134619 2.799344 3.848058 10 H 1.081311 2.810345 2.799346 2.134619 1.804796 11 C 3.471530 2.837387 3.131444 3.428682 4.222879 12 C 2.837481 3.471276 3.428665 3.131566 3.311591 13 H 3.998253 2.894905 3.604310 4.086320 4.810227 14 H 2.895210 3.997733 4.086229 3.604575 3.176002 15 H 3.953188 2.837239 2.963330 3.531959 4.755049 16 H 2.836923 3.953130 3.532115 2.963364 3.098505 6 7 8 9 10 6 H 0.000000 7 H 2.479403 0.000000 8 H 4.289434 2.370198 0.000000 9 H 1.804797 3.097484 3.858829 0.000000 10 H 3.848061 3.858831 3.097484 2.234481 0.000000 11 C 3.311406 3.783414 4.178847 2.744299 3.240389 12 C 4.222598 4.178929 3.783635 3.239981 2.744237 13 H 3.175404 4.327709 4.971411 2.555654 3.489286 14 H 4.809600 4.971438 4.328189 3.488522 2.555580 15 H 3.098887 3.312932 4.115758 3.129633 3.926548 16 H 4.755078 4.116151 3.313132 3.926216 3.129160 11 12 13 14 15 11 C 0.000000 12 C 1.328179 0.000000 13 H 1.080887 2.126382 0.000000 14 H 2.126381 1.080886 2.524647 0.000000 15 H 1.081786 2.124333 1.804212 3.099802 0.000000 16 H 2.124333 1.081786 3.099803 1.804213 2.516626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955256 2.8137984 1.9483347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125145172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.750352957960E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002398877 -0.000164151 0.000834166 2 6 0.002399000 0.000169028 0.000834515 3 6 0.001166188 0.000018383 0.000199887 4 6 0.001165996 -0.000015972 0.000199733 5 1 0.000270450 -0.000007975 0.000098788 6 1 0.000270502 0.000008518 0.000098834 7 1 0.000056133 -0.000007756 -0.000011996 8 1 0.000056084 0.000007876 -0.000012011 9 1 0.000206465 0.000027855 0.000082040 10 1 0.000206494 -0.000027432 0.000082011 11 6 -0.003521608 -0.000002146 -0.001040845 12 6 -0.003522064 -0.000005054 -0.001040657 13 1 -0.000336592 -0.000000890 -0.000104405 14 1 -0.000336684 0.000000244 -0.000104388 15 1 -0.000239593 -0.000001224 -0.000057856 16 1 -0.000239647 0.000000696 -0.000057817 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522064 RMS 0.000950586 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 = 0.002279441 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.22568 # 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 0.677026 -1.505824 0.637808 2 6 0 0.673875 1.506994 0.638079 3 6 0 1.285017 0.735249 -0.265449 4 6 0 1.286533 -0.732640 -0.265593 5 1 0 0.687463 -2.584755 0.593430 6 1 0 0.682082 2.585953 0.593913 7 1 0 1.832084 1.186665 -1.098722 8 1 0 1.834498 -1.182760 -1.098978 9 1 0 0.125659 1.118616 1.485251 10 1 0 0.128046 -1.118748 1.485080 11 6 0 -1.870241 0.662237 -0.389312 12 6 0 -1.869001 -0.665831 -0.389011 13 1 0 -2.239863 1.260334 0.431643 14 1 0 -2.237504 -1.264243 0.432216 15 1 0 -1.498121 1.256764 -1.212899 16 1 0 -1.495776 -1.260035 -1.212331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012819 0.000000 3 C 2.491573 1.336206 0.000000 4 C 1.336206 2.491573 1.467890 0.000000 5 H 1.079894 4.092015 3.480973 2.127707 0.000000 6 H 4.092015 1.079894 2.127707 3.480972 5.170710 7 H 3.405759 2.111999 1.094259 2.162281 4.289189 8 H 2.111998 3.405758 2.162281 1.094259 2.479017 9 H 2.812445 1.081239 2.134485 2.800041 3.850444 10 H 1.081239 2.812447 2.800043 2.134485 1.804761 11 C 3.499148 2.870831 3.158532 3.453434 4.248599 12 C 2.870924 3.498900 3.453422 3.158653 3.344095 13 H 4.025217 2.931438 3.631312 4.110177 4.835299 14 H 2.931743 4.024706 4.110092 3.631580 3.213281 15 H 3.973446 2.864664 2.985882 3.550973 4.774606 16 H 2.864350 3.973393 3.551134 2.985917 3.127650 6 7 8 9 10 6 H 0.000000 7 H 2.479017 0.000000 8 H 4.289188 2.369426 0.000000 9 H 1.804762 3.097326 3.859365 0.000000 10 H 3.850447 3.859366 3.097326 2.237365 0.000000 11 C 3.343915 3.805981 4.199134 2.775948 3.267782 12 C 4.248325 4.199221 3.806202 3.267381 2.775887 13 H 3.212688 4.350655 4.991185 2.593428 3.518061 14 H 4.834681 4.991219 4.351137 3.517306 2.593360 15 H 3.128034 3.332898 4.131658 3.152104 3.945448 16 H 4.774642 4.132057 3.333099 3.945121 3.151632 11 12 13 14 15 11 C 0.000000 12 C 1.328068 0.000000 13 H 1.080883 2.126293 0.000000 14 H 2.126292 1.080882 2.524578 0.000000 15 H 1.081772 2.124315 1.804082 3.099769 0.000000 16 H 2.124315 1.081772 3.099770 1.804083 2.516799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896769 2.7629399 1.9241966 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7084585063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745398760238E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001997114 -0.000075291 0.000674824 2 6 0.001997353 0.000079354 0.000675105 3 6 0.001089762 0.000012571 0.000178505 4 6 0.001089581 -0.000010316 0.000178368 5 1 0.000213974 -0.000002451 0.000079265 6 1 0.000214028 0.000002880 0.000079304 7 1 0.000056978 -0.000004122 -0.000006424 8 1 0.000056938 0.000004243 -0.000006439 9 1 0.000177373 0.000013395 0.000068410 10 1 0.000177378 -0.000013032 0.000068389 11 6 -0.003033072 0.000000105 -0.000859172 12 6 -0.003033463 -0.000006313 -0.000858999 13 1 -0.000297176 -0.000001314 -0.000090900 14 1 -0.000297250 0.000000744 -0.000090884 15 1 -0.000204732 -0.000001705 -0.000044691 16 1 -0.000204784 0.000001252 -0.000044658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033463 RMS 0.000812426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247624 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.48699 # 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 0.690003 -1.506161 0.642208 2 6 0 0.686854 1.507357 0.642481 3 6 0 1.292517 0.735298 -0.264284 4 6 0 1.294032 -0.732673 -0.264429 5 1 0 0.703575 -2.585137 0.599468 6 1 0 0.698197 2.586367 0.599954 7 1 0 1.837071 1.186464 -1.099390 8 1 0 1.839482 -1.182549 -1.099647 9 1 0 0.139193 1.119337 1.490104 10 1 0 0.141579 -1.119441 1.489932 11 6 0 -1.890358 0.662169 -0.394864 12 6 0 -1.889121 -0.665804 -0.394561 13 1 0 -2.263221 1.260265 0.424627 14 1 0 -2.260868 -1.264220 0.425202 15 1 0 -1.513671 1.256821 -1.216268 16 1 0 -1.511330 -1.260127 -1.215698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.013519 0.000000 3 C 2.491764 1.336085 0.000000 4 C 1.336085 2.491764 1.467973 0.000000 5 H 1.079907 4.092754 3.481122 2.127575 0.000000 6 H 4.092754 1.079907 2.127576 3.481121 5.171506 7 H 3.405754 2.111892 1.094300 2.162208 4.289045 8 H 2.111891 3.405753 2.162207 1.094300 2.478816 9 H 2.813460 1.081184 2.134366 2.800354 3.851608 10 H 1.081183 2.813461 2.800355 2.134366 1.804724 11 C 3.526391 2.903867 3.186391 3.478927 4.273427 12 C 2.903957 3.526150 3.478919 3.186513 3.375500 13 H 4.052405 2.968409 3.659707 4.135293 4.859996 14 H 2.968715 4.051902 4.135215 3.659979 3.250094 15 H 3.993017 2.891371 3.008812 3.570334 4.793091 16 H 2.891058 3.992970 3.570500 3.008849 3.155358 6 7 8 9 10 6 H 0.000000 7 H 2.478816 0.000000 8 H 4.289044 2.369015 0.000000 9 H 1.804725 3.097221 3.859595 0.000000 10 H 3.851610 3.859596 3.097221 2.238779 0.000000 11 C 3.375324 3.829487 4.220357 2.807344 3.294746 12 C 4.273160 4.220449 3.829706 3.294351 2.807284 13 H 3.249505 4.374982 5.012277 2.631861 3.546961 14 H 4.859385 5.012318 4.375466 3.546216 2.631798 15 H 3.155743 3.353518 4.148224 3.174163 3.963584 16 H 4.793133 4.148629 3.353719 3.963261 3.173694 11 12 13 14 15 11 C 0.000000 12 C 1.327974 0.000000 13 H 1.080884 2.126209 0.000000 14 H 2.126208 1.080884 2.524486 0.000000 15 H 1.081762 2.124301 1.803989 3.099738 0.000000 16 H 2.124301 1.081763 3.099739 1.803989 2.516950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853346 2.7128778 1.9003135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4097301641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741171988933E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655691 -0.000020737 0.000538373 2 6 0.001655986 0.000024109 0.000538600 3 6 0.001007315 0.000008158 0.000160538 4 6 0.001007143 -0.000006073 0.000160414 5 1 0.000169622 0.000000771 0.000063070 6 1 0.000169676 -0.000000431 0.000063103 7 1 0.000057777 -0.000001755 -0.000001601 8 1 0.000057743 0.000001877 -0.000001616 9 1 0.000149597 0.000004322 0.000055227 10 1 0.000149589 -0.000004016 0.000055212 11 6 -0.002604736 0.000001980 -0.000703535 12 6 -0.002605067 -0.000007317 -0.000703377 13 1 -0.000261903 -0.000001774 -0.000079656 14 1 -0.000261964 0.000001271 -0.000079640 15 1 -0.000173211 -0.000002248 -0.000032570 16 1 -0.000173260 0.000001864 -0.000032542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605067 RMS 0.000692837 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 = 0.002261223 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.74830 # 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 0.702624 -1.506208 0.646290 2 6 0 0.699477 1.507430 0.646565 3 6 0 1.300607 0.735338 -0.263033 4 6 0 1.302121 -0.732697 -0.263180 5 1 0 0.718607 -2.585219 0.605068 6 1 0 0.713234 2.586480 0.605557 7 1 0 1.842955 1.186403 -1.099658 8 1 0 1.845363 -1.182475 -1.099916 9 1 0 0.152443 1.119499 1.494582 10 1 0 0.154828 -1.119576 1.494409 11 6 0 -1.910620 0.662108 -0.400179 12 6 0 -1.909385 -0.665785 -0.399876 13 1 0 -2.287451 1.260189 0.417514 14 1 0 -2.285104 -1.264190 0.418091 15 1 0 -1.528942 1.256869 -1.219192 16 1 0 -1.526605 -1.260209 -1.218619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.013639 0.000000 3 C 2.491783 1.335983 0.000000 4 C 1.335983 2.491782 1.468036 0.000000 5 H 1.079917 4.092904 3.481153 2.127483 0.000000 6 H 4.092904 1.079917 2.127483 3.481153 5.171702 7 H 3.405707 2.111846 1.094322 2.162207 4.288984 8 H 2.111846 3.405707 2.162207 1.094322 2.478758 9 H 2.813651 1.081143 2.134262 2.800377 3.851846 10 H 1.081143 2.813653 2.800378 2.134262 1.804684 11 C 3.553271 2.936468 3.214988 3.505132 4.297499 12 C 2.936557 3.553036 3.505128 3.215110 3.405949 13 H 4.079931 3.005883 3.689549 4.161725 4.884539 14 H 3.006188 4.079437 4.161654 3.689823 3.286694 15 H 4.011795 2.917136 3.031927 3.589881 4.810514 16 H 2.916824 4.011754 3.590053 3.031966 3.181582 6 7 8 9 10 6 H 0.000000 7 H 2.478758 0.000000 8 H 4.288984 2.368879 0.000000 9 H 1.804684 3.097158 3.859597 0.000000 10 H 3.851847 3.859598 3.097158 2.239076 0.000000 11 C 3.405778 3.854021 4.242585 2.838231 3.321135 12 C 4.297238 4.242682 3.854239 3.320745 2.838172 13 H 3.286110 4.400853 5.034814 2.670759 3.575991 14 H 4.883937 5.034862 4.401339 3.575254 2.670701 15 H 3.181970 3.374750 4.165400 3.195387 3.980729 16 H 4.810563 4.165812 3.374952 3.980411 3.194920 11 12 13 14 15 11 C 0.000000 12 C 1.327893 0.000000 13 H 1.080891 2.126131 0.000000 14 H 2.126130 1.080890 2.524380 0.000000 15 H 1.081758 2.124291 1.803928 3.099712 0.000000 16 H 2.124291 1.081758 3.099713 1.803928 2.517079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823020 2.6637098 1.8766516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1161089931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000218 0.000000 -0.000012 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) = 0.737572420148E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367297 0.000007630 0.000422045 2 6 0.001367602 -0.000004840 0.000422230 3 6 0.000922415 0.000004793 0.000145963 4 6 0.000922253 -0.000002884 0.000145853 5 1 0.000134968 0.000002274 0.000049403 6 1 0.000135019 -0.000002005 0.000049432 7 1 0.000058230 -0.000000384 0.000002389 8 1 0.000058199 0.000000506 0.000002373 9 1 0.000123884 -0.000000541 0.000043087 10 1 0.000123872 0.000000795 0.000043078 11 6 -0.002231079 0.000003760 -0.000571082 12 6 -0.002231357 -0.000008339 -0.000570938 13 1 -0.000230710 -0.000002381 -0.000070712 14 1 -0.000230760 0.000001938 -0.000070698 15 1 -0.000144893 -0.000002943 -0.000021223 16 1 -0.000144939 0.000002620 -0.000021201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231357 RMS 0.000589688 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 = 0.002393763 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.00961 # 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 0.714872 -1.506067 0.650007 2 6 0 0.711729 1.507314 0.650283 3 6 0 1.309273 0.735371 -0.261673 4 6 0 1.310785 -0.732712 -0.261820 5 1 0 0.732715 -2.585109 0.610170 6 1 0 0.727348 2.586399 0.610662 7 1 0 1.849852 1.186433 -1.099455 8 1 0 1.852257 -1.182491 -1.099715 9 1 0 0.165198 1.119301 1.498549 10 1 0 0.167581 -1.119351 1.498375 11 6 0 -1.931008 0.662053 -0.405229 12 6 0 -1.929776 -0.665771 -0.404924 13 1 0 -2.312678 1.260109 0.410250 14 1 0 -2.310337 -1.264159 0.410828 15 1 0 -1.543725 1.256906 -1.221540 16 1 0 -1.541392 -1.260279 -1.220964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.013383 0.000000 3 C 2.491690 1.335896 0.000000 4 C 1.335896 2.491690 1.468084 0.000000 5 H 1.079925 4.092674 3.481109 2.127418 0.000000 6 H 4.092674 1.079925 2.127418 3.481109 5.171511 7 H 3.405636 2.111841 1.094332 2.162254 4.288980 8 H 2.111841 3.405635 2.162254 1.094332 2.478794 9 H 2.813312 1.081113 2.134172 2.800218 3.851486 10 H 1.081113 2.813313 2.800219 2.134172 1.804642 11 C 3.579797 2.968607 3.244288 3.532019 4.320939 12 C 2.968694 3.579568 3.532019 3.244410 3.435570 13 H 4.107952 3.043971 3.720935 4.189569 4.909184 14 H 3.044276 4.107466 4.189505 3.721211 3.323374 15 H 4.029637 2.941683 3.054986 3.609414 4.826844 16 H 2.941372 4.029602 3.609592 3.055028 3.206211 6 7 8 9 10 6 H 0.000000 7 H 2.478794 0.000000 8 H 4.288979 2.368926 0.000000 9 H 1.804642 3.097127 3.859455 0.000000 10 H 3.851488 3.859456 3.097127 2.238653 0.000000 11 C 3.435404 3.879669 4.265882 2.868366 3.346817 12 C 4.320686 4.265985 3.879886 3.346432 2.868308 13 H 3.322795 4.428464 5.058949 2.709998 3.605209 14 H 4.908590 5.059005 4.428950 3.604481 2.709945 15 H 3.206601 3.396504 4.183085 3.215313 3.996637 16 H 4.826900 4.183504 3.396706 3.996323 3.214849 11 12 13 14 15 11 C 0.000000 12 C 1.327824 0.000000 13 H 1.080902 2.126061 0.000000 14 H 2.126060 1.080901 2.524269 0.000000 15 H 1.081759 2.124284 1.803895 3.099692 0.000000 16 H 2.124284 1.081759 3.099693 1.803895 2.517187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803791 2.6155248 1.8531769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8273425780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734511673300E-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=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124666 0.000018168 0.000323578 2 6 0.001124950 -0.000015867 0.000323730 3 6 0.000838304 0.000002236 0.000134045 4 6 0.000838149 -0.000000502 0.000133945 5 1 0.000107839 0.000002617 0.000037820 6 1 0.000107885 -0.000002401 0.000037844 7 1 0.000058173 0.000000283 0.000005565 8 1 0.000058146 -0.000000161 0.000005551 9 1 0.000100695 -0.000002490 0.000032294 10 1 0.000100681 0.000002696 0.000032288 11 6 -0.001906596 0.000005734 -0.000458967 12 6 -0.001906826 -0.000009653 -0.000458835 13 1 -0.000203334 -0.000003280 -0.000064169 14 1 -0.000203376 0.000002888 -0.000064157 15 1 -0.000119656 -0.000003921 -0.000010275 16 1 -0.000119699 0.000003653 -0.000010257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906826 RMS 0.000501024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828964 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 6.27091 # 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 0.726725 -1.505834 0.653305 2 6 0 0.723584 1.507105 0.653583 3 6 0 1.318504 0.735400 -0.260179 4 6 0 1.320014 -0.732721 -0.260327 5 1 0 0.746025 -2.584902 0.614701 6 1 0 0.740663 2.586218 0.615196 7 1 0 1.857877 1.186512 -1.098715 8 1 0 1.860278 -1.182553 -1.098977 9 1 0 0.177252 1.118924 1.501875 10 1 0 0.179634 -1.118950 1.501700 11 6 0 -1.951499 0.662001 -0.409979 12 6 0 -1.950270 -0.665762 -0.409673 13 1 0 -2.339079 1.260027 0.402750 14 1 0 -2.336743 -1.264129 0.403331 15 1 0 -1.557754 1.256934 -1.223145 16 1 0 -1.555425 -1.260339 -1.222566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012940 0.000000 3 C 2.491542 1.335821 0.000000 4 C 1.335821 2.491542 1.468122 0.000000 5 H 1.079931 4.092253 3.481027 2.127372 0.000000 6 H 4.092253 1.079931 2.127372 3.481027 5.171122 7 H 3.405554 2.111858 1.094334 2.162324 4.289005 8 H 2.111858 3.405554 2.162324 1.094334 2.478878 9 H 2.812711 1.081093 2.134099 2.799973 3.850832 10 H 1.081093 2.812712 2.799974 2.134099 1.804599 11 C 3.605963 3.000240 3.274256 3.559558 4.343845 12 C 3.000325 3.605740 3.559563 3.274378 3.464455 13 H 4.136655 3.082835 3.754014 4.218967 4.934193 14 H 3.083139 4.136178 4.218909 3.754292 3.360443 15 H 4.046331 2.964659 3.077688 3.628677 4.841981 16 H 2.964350 4.046302 3.628861 3.077733 3.229039 6 7 8 9 10 6 H 0.000000 7 H 2.478878 0.000000 8 H 4.289005 2.369066 0.000000 9 H 1.804600 3.097116 3.859249 0.000000 10 H 3.850833 3.859250 3.097116 2.237876 0.000000 11 C 3.464294 3.906509 4.290309 2.897507 3.371652 12 C 4.343599 4.290417 3.906724 3.371272 2.897451 13 H 3.359869 4.458053 5.084878 2.749528 3.634713 14 H 4.933608 5.084940 4.458539 3.633994 2.749481 15 H 3.229430 3.418622 4.201126 3.233424 4.011000 16 H 4.842044 4.201553 3.418824 4.010691 3.232963 11 12 13 14 15 11 C 0.000000 12 C 1.327764 0.000000 13 H 1.080917 2.125998 0.000000 14 H 2.125997 1.080917 2.524158 0.000000 15 H 1.081766 2.124279 1.803888 3.099678 0.000000 16 H 2.124279 1.081767 3.099679 1.803889 2.517273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794011 2.5684075 1.8298679 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5433303654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731911878551E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.89D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921043 0.000018431 0.000241001 2 6 0.000921292 -0.000016541 0.000241128 3 6 0.000757594 0.000000349 0.000123791 4 6 0.000757450 0.000001217 0.000123702 5 1 0.000086441 0.000002303 0.000028108 6 1 0.000086483 -0.000002130 0.000028130 7 1 0.000057556 0.000000509 0.000008044 8 1 0.000057529 -0.000000389 0.000008028 9 1 0.000080238 -0.000002720 0.000022897 10 1 0.000080230 0.000002886 0.000022895 11 6 -0.001626003 0.000008254 -0.000364473 12 6 -0.001626191 -0.000011602 -0.000364354 13 1 -0.000179343 -0.000004681 -0.000060261 14 1 -0.000179382 0.000004334 -0.000060250 15 1 -0.000097448 -0.000005377 0.000000801 16 1 -0.000097488 0.000005159 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626191 RMS 0.000425107 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 = 0.003979642 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.53221 # 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 0.738147 -1.505578 0.656131 2 6 0 0.735009 1.506873 0.656410 3 6 0 1.328295 0.735424 -0.258536 4 6 0 1.329804 -0.732725 -0.258685 5 1 0 0.758618 -2.584668 0.618594 6 1 0 0.753262 2.586010 0.619093 7 1 0 1.867138 1.186605 -1.097376 8 1 0 1.869535 -1.182627 -1.097641 9 1 0 0.188407 1.118510 1.504427 10 1 0 0.190788 -1.118513 1.504253 11 6 0 -1.972061 0.661954 -0.414389 12 6 0 -1.970835 -0.665757 -0.414082 13 1 0 -2.366891 1.259947 0.394894 14 1 0 -2.364561 -1.264103 0.395478 15 1 0 -1.570689 1.256951 -1.223791 16 1 0 -1.568365 -1.260386 -1.223209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012452 0.000000 3 C 2.491381 1.335757 0.000000 4 C 1.335757 2.491381 1.468150 0.000000 5 H 1.079937 4.091784 3.480934 2.127337 0.000000 6 H 4.091784 1.079937 2.127337 3.480934 5.170681 7 H 3.405474 2.111883 1.094334 2.162396 4.289041 8 H 2.111883 3.405474 2.162396 1.094334 2.478975 9 H 2.812056 1.081079 2.134043 2.799719 3.850113 10 H 1.081079 2.812057 2.799719 2.134043 1.804559 11 C 3.631726 3.031291 3.304851 3.587713 4.366259 12 C 3.031375 3.631510 3.587724 3.304973 3.492643 13 H 4.166249 3.122682 3.788997 4.250113 4.959830 14 H 3.122986 4.165780 4.250062 3.789277 3.398223 15 H 4.061575 2.985609 3.099648 3.647342 4.855728 16 H 2.985303 4.061554 3.647532 3.099695 3.249741 6 7 8 9 10 6 H 0.000000 7 H 2.478975 0.000000 8 H 4.289040 2.369233 0.000000 9 H 1.804559 3.097120 3.859039 0.000000 10 H 3.850114 3.859040 3.097120 2.237025 0.000000 11 C 3.492487 3.934612 4.315921 2.925393 3.395462 12 C 4.366021 4.316036 3.934825 3.395086 2.925339 13 H 3.397655 4.489905 5.112840 2.789375 3.664624 14 H 4.959254 5.112910 4.490390 3.663913 2.789334 15 H 3.250134 3.440870 4.219312 3.249117 4.023413 16 H 4.855800 4.219748 3.441071 4.023108 3.248660 11 12 13 14 15 11 C 0.000000 12 C 1.327712 0.000000 13 H 1.080937 2.125944 0.000000 14 H 2.125944 1.080937 2.524051 0.000000 15 H 1.081782 2.124277 1.803909 3.099674 0.000000 16 H 2.124277 1.081782 3.099674 1.803910 2.517337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792709 2.5224472 1.8067277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2643069603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729704309056E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750502 0.000014302 0.000172397 2 6 0.000750708 -0.000012755 0.000172499 3 6 0.000682129 -0.000000892 0.000114410 4 6 0.000681985 0.000002300 0.000114324 5 1 0.000069385 0.000001742 0.000020138 6 1 0.000069421 -0.000001603 0.000020157 7 1 0.000056396 0.000000492 0.000010007 8 1 0.000056370 -0.000000377 0.000009991 9 1 0.000062558 -0.000002159 0.000014761 10 1 0.000062552 0.000002289 0.000014761 11 6 -0.001384400 0.000011823 -0.000285090 12 6 -0.001384552 -0.000014680 -0.000284981 13 1 -0.000158132 -0.000006911 -0.000059456 14 1 -0.000158168 0.000006603 -0.000059450 15 1 -0.000078357 -0.000007622 0.000012760 16 1 -0.000078397 0.000007447 0.000012771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384552 RMS 0.000360405 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 = 0.006565579 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.79350 # 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 0.749084 -1.505344 0.658428 2 6 0 0.745949 1.506661 0.658709 3 6 0 1.338644 0.735446 -0.256736 4 6 0 1.340150 -0.732726 -0.256887 5 1 0 0.770530 -2.584453 0.621798 6 1 0 0.765181 2.585820 0.622300 7 1 0 1.877742 1.186692 -1.095377 8 1 0 1.880135 -1.182692 -1.095646 9 1 0 0.198458 1.118143 1.506071 10 1 0 0.200838 -1.118124 1.505896 11 6 0 -1.992643 0.661911 -0.418408 12 6 0 -1.991419 -0.665756 -0.418099 13 1 0 -2.396413 1.259870 0.386513 14 1 0 -2.394088 -1.264083 0.387099 15 1 0 -1.582099 1.256957 -1.223195 16 1 0 -1.579778 -1.260419 -1.222610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.012007 0.000000 3 C 2.491234 1.335702 0.000000 4 C 1.335702 2.491234 1.468172 0.000000 5 H 1.079944 4.091355 3.480848 2.127310 0.000000 6 H 4.091355 1.079944 2.127310 3.480848 5.170276 7 H 3.405402 2.111908 1.094335 2.162461 4.289073 8 H 2.111908 3.405402 2.162460 1.094335 2.479066 9 H 2.811471 1.081071 2.134003 2.799499 3.849470 10 H 1.081071 2.811471 2.799500 2.134003 1.804522 11 C 3.656998 3.061645 3.336018 3.616436 4.388170 12 C 3.061728 3.656788 3.616452 3.336140 3.520107 13 H 4.196963 3.163770 3.826152 4.283259 4.986353 14 H 3.164073 4.196502 4.283215 3.826434 3.437044 15 H 4.074951 3.003951 3.120377 3.664987 4.867782 16 H 3.003647 4.074936 3.665184 3.120427 3.267853 6 7 8 9 10 6 H 0.000000 7 H 2.479066 0.000000 8 H 4.289073 2.369385 0.000000 9 H 1.804522 3.097132 3.858861 0.000000 10 H 3.849471 3.858861 3.097132 2.236268 0.000000 11 C 3.519956 3.964034 4.342766 2.951727 3.418016 12 C 4.387940 4.342888 3.964243 3.417643 2.951675 13 H 3.436483 4.524352 5.143128 2.829638 3.695076 14 H 4.985785 5.143206 4.524836 3.694373 2.829603 15 H 3.268249 3.462914 4.237360 3.261678 4.033338 16 H 4.867862 4.237805 3.463114 4.033036 3.261225 11 12 13 14 15 11 C 0.000000 12 C 1.327667 0.000000 13 H 1.080964 2.125901 0.000000 14 H 2.125901 1.080964 2.523955 0.000000 15 H 1.081808 2.124276 1.803961 3.099681 0.000000 16 H 2.124276 1.081808 3.099681 1.803962 2.517377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799756 2.4777507 1.7837919 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9909866266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000340 0.000000 -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) = 0.727828108116E-01 A.U. after 10 cycles NFock= 9 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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-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 0.000608043 0.000009601 0.000115745 2 6 0.000608211 -0.000008341 0.000115830 3 6 0.000612992 -0.000001436 0.000105552 4 6 0.000612855 0.000002698 0.000105471 5 1 0.000055649 0.000001203 0.000013751 6 1 0.000055681 -0.000001092 0.000013768 7 1 0.000054736 0.000000347 0.000011694 8 1 0.000054709 -0.000000236 0.000011677 9 1 0.000047586 -0.000001382 0.000007636 10 1 0.000047585 0.000001483 0.000007641 11 6 -0.001177368 0.000017213 -0.000218552 12 6 -0.001177479 -0.000019646 -0.000218451 13 1 -0.000138855 -0.000010474 -0.000062598 14 1 -0.000138892 0.000010199 -0.000062596 15 1 -0.000062706 -0.000011152 0.000026712 16 1 -0.000062749 0.000011015 0.000026719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177479 RMS 0.000305598 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 = 0.011460216 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 7.05478 # 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 0.759463 -1.505149 0.660138 2 6 0 0.756331 1.506488 0.660421 3 6 0 1.349544 0.735465 -0.254783 4 6 0 1.351047 -0.732723 -0.254935 5 1 0 0.781749 -2.584275 0.624276 6 1 0 0.776406 2.585665 0.624781 7 1 0 1.889790 1.186764 -1.092661 8 1 0 1.892176 -1.182740 -1.092933 9 1 0 0.207191 1.117854 1.506659 10 1 0 0.209571 -1.117817 1.506486 11 6 0 -2.013170 0.661870 -0.421976 12 6 0 -2.011949 -0.665758 -0.421665 13 1 0 -2.428003 1.259797 0.377374 14 1 0 -2.425683 -1.264073 0.377963 15 1 0 -1.591445 1.256952 -1.220990 16 1 0 -1.589129 -1.260436 -1.220402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011639 0.000000 3 C 2.491110 1.335655 0.000000 4 C 1.335655 2.491110 1.468189 0.000000 5 H 1.079951 4.091002 3.480777 2.127289 0.000000 6 H 4.091002 1.079951 2.127289 3.480777 5.169942 7 H 3.405340 2.111930 1.094338 2.162512 4.289098 8 H 2.111930 3.405340 2.162512 1.094338 2.479144 9 H 2.811004 1.081069 2.133980 2.799331 3.848957 10 H 1.081069 2.811005 2.799332 2.133980 1.804489 11 C 3.681635 3.091132 3.367672 3.645648 4.409498 12 C 3.091213 3.681431 3.645669 3.367792 3.546751 13 H 4.229045 3.206393 3.865799 4.318700 5.014016 14 H 3.206695 4.228593 4.318663 3.866081 3.477243 15 H 4.085904 3.018945 3.139255 3.681077 4.877712 16 H 3.018642 4.085896 3.681282 3.139307 3.282750 6 7 8 9 10 6 H 0.000000 7 H 2.479144 0.000000 8 H 4.289098 2.369506 0.000000 9 H 1.804490 3.097152 3.858729 0.000000 10 H 3.848958 3.858729 3.097152 2.235672 0.000000 11 C 3.546607 3.994800 4.370869 2.976164 3.439015 12 C 4.409276 4.370999 3.995004 3.438645 2.976117 13 H 3.476689 4.561762 5.176073 2.870484 3.726223 14 H 5.013458 5.176161 4.562242 3.725527 2.870456 15 H 3.283150 3.484307 4.254893 3.270246 4.040088 16 H 4.877801 4.255348 3.484505 4.039788 3.269798 11 12 13 14 15 11 C 0.000000 12 C 1.327629 0.000000 13 H 1.081000 2.125871 0.000000 14 H 2.125870 1.081000 2.523871 0.000000 15 H 1.081849 2.124277 1.804052 3.099704 0.000000 16 H 2.124278 1.081849 3.099705 1.804052 2.517388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815844 2.4344599 1.7611331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7246638871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229082817E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489594 0.000006301 0.000068941 2 6 0.000489728 -0.000005280 0.000069008 3 6 0.000550669 -0.000001154 0.000097349 4 6 0.000550531 0.000002285 0.000097270 5 1 0.000044507 0.000000824 0.000008724 6 1 0.000044536 -0.000000734 0.000008741 7 1 0.000052607 0.000000106 0.000013380 8 1 0.000052580 -0.000000001 0.000013359 9 1 0.000035213 -0.000000641 0.000001205 10 1 0.000035218 0.000000717 0.000001214 11 6 -0.001000995 0.000025589 -0.000162861 12 6 -0.001001066 -0.000027661 -0.000162765 13 1 -0.000120309 -0.000016156 -0.000071057 14 1 -0.000120353 0.000015910 -0.000071057 15 1 -0.000051207 -0.000016733 0.000044275 16 1 -0.000051254 0.000016627 0.000044274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001066 RMS 0.000259596 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 = 0.020496308 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.31602 # 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 0.769187 -1.504995 0.661197 2 6 0 0.766059 1.506354 0.661481 3 6 0 1.360974 0.735483 -0.252688 4 6 0 1.362475 -0.732717 -0.252842 5 1 0 0.792220 -2.584135 0.625994 6 1 0 0.786884 2.585546 0.626504 7 1 0 1.903356 1.186822 -1.089171 8 1 0 1.905734 -1.182770 -1.089449 9 1 0 0.214385 1.117641 1.506040 10 1 0 0.216768 -1.117589 1.505869 11 6 0 -2.033529 0.661833 -0.425018 12 6 0 -2.032310 -0.665762 -0.424706 13 1 0 -2.462049 1.259730 0.367169 14 1 0 -2.459733 -1.264072 0.367761 15 1 0 -1.598088 1.256932 -1.216712 16 1 0 -1.595776 -1.260433 -1.216121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011351 0.000000 3 C 2.491012 1.335616 0.000000 4 C 1.335616 2.491012 1.468202 0.000000 5 H 1.079960 4.090727 3.480723 2.127273 0.000000 6 H 4.090727 1.079960 2.127273 3.480722 5.169684 7 H 3.405291 2.111949 1.094344 2.162552 4.289117 8 H 2.111949 3.405290 2.162552 1.094344 2.479210 9 H 2.810656 1.081074 2.133971 2.799215 3.848574 10 H 1.081074 2.810656 2.799215 2.133971 1.804462 11 C 3.705432 3.119517 3.399672 3.675222 4.430101 12 C 3.119597 3.705234 3.675249 3.399791 3.572408 13 H 4.262751 3.250865 3.908268 4.356746 5.043070 14 H 3.251166 4.262308 4.356717 3.908550 3.519155 15 H 4.093749 3.029688 3.155519 3.694954 4.884971 16 H 3.029387 4.093747 3.695167 3.155572 3.293646 6 7 8 9 10 6 H 0.000000 7 H 2.479210 0.000000 8 H 4.289117 2.369593 0.000000 9 H 1.804462 3.097181 3.858642 0.000000 10 H 3.848574 3.858642 3.097181 2.235231 0.000000 11 C 3.572269 4.026882 4.400207 2.998310 3.458107 12 C 4.429888 4.400346 4.027079 3.457737 2.998269 13 H 3.518610 4.602500 5.212012 2.912132 3.758236 14 H 5.042523 5.212109 4.602975 3.757545 2.912114 15 H 3.294048 3.504467 4.271430 3.273811 4.042833 16 H 4.885069 4.271896 3.504661 4.042534 3.273370 11 12 13 14 15 11 C 0.000000 12 C 1.327596 0.000000 13 H 1.081051 2.125855 0.000000 14 H 2.125855 1.081050 2.523803 0.000000 15 H 1.081911 2.124283 1.804194 3.099750 0.000000 16 H 2.124283 1.081911 3.099751 1.804194 2.517367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842298 2.3927726 1.7388651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4672849911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000384 0.000000 -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) = 0.724858521977E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-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 0.000391860 0.000005115 0.000029915 2 6 0.000391966 -0.000004293 0.000029966 3 6 0.000495219 0.000000106 0.000090237 4 6 0.000495081 0.000000911 0.000090156 5 1 0.000035456 0.000000638 0.000004803 6 1 0.000035481 -0.000000567 0.000004818 7 1 0.000050029 -0.000000254 0.000015355 8 1 0.000050002 0.000000351 0.000015329 9 1 0.000025319 0.000000029 -0.000004872 10 1 0.000025326 0.000000029 -0.000004857 11 6 -0.000851895 0.000038651 -0.000116292 12 6 -0.000851919 -0.000040418 -0.000116197 13 1 -0.000100761 -0.000025095 -0.000086839 14 1 -0.000100817 0.000024877 -0.000086845 15 1 -0.000045143 -0.000025491 0.000067665 16 1 -0.000045202 0.000025409 0.000067659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851919 RMS 0.000221634 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 = 0.036685477 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.57724 # 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 0.778143 -1.504874 0.661541 2 6 0 0.775017 1.506252 0.661826 3 6 0 1.372882 0.735500 -0.250470 4 6 0 1.374379 -0.732710 -0.250626 5 1 0 0.801860 -2.584027 0.626924 6 1 0 0.796532 2.585459 0.627438 7 1 0 1.918465 1.186866 -1.084865 8 1 0 1.920833 -1.182784 -1.085149 9 1 0 0.219826 1.117489 1.504070 10 1 0 0.222213 -1.117425 1.503902 11 6 0 -2.053559 0.661798 -0.427456 12 6 0 -2.052342 -0.665769 -0.427143 13 1 0 -2.498913 1.259668 0.355508 14 1 0 -2.496601 -1.264084 0.356103 15 1 0 -1.601319 1.256898 -1.209802 16 1 0 -1.599012 -1.260408 -1.209207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011128 0.000000 3 C 2.490935 1.335584 0.000000 4 C 1.335584 2.490935 1.468211 0.000000 5 H 1.079969 4.090517 3.480682 2.127263 0.000000 6 H 4.090517 1.079969 2.127263 3.480682 5.169489 7 H 3.405251 2.111968 1.094353 2.162581 4.289134 8 H 2.111968 3.405251 2.162581 1.094353 2.479270 9 H 2.810403 1.081087 2.133978 2.799141 3.848295 10 H 1.081086 2.810403 2.799141 2.133978 1.804440 11 C 3.728125 3.146502 3.431800 3.704953 4.449777 12 C 3.146581 3.727933 3.704987 3.431917 3.596838 13 H 4.298307 3.297461 3.953828 4.397654 5.073733 14 H 3.297760 4.297873 4.397632 3.954107 3.563066 15 H 4.097700 3.035150 3.168287 3.705852 4.888920 16 H 3.034852 4.097705 3.706073 3.168343 3.299626 6 7 8 9 10 6 H 0.000000 7 H 2.479270 0.000000 8 H 4.289134 2.369652 0.000000 9 H 1.804441 3.097220 3.858593 0.000000 10 H 3.848295 3.858593 3.097220 2.234915 0.000000 11 C 3.596706 4.060154 4.430670 3.017735 3.474898 12 C 4.449574 4.430819 4.060344 3.474527 3.017702 13 H 3.562530 4.646848 5.251211 2.954818 3.791293 14 H 5.073197 5.251319 4.647316 3.790606 2.954810 15 H 3.300033 3.522697 4.286391 3.271254 4.040651 16 H 4.889027 4.286870 3.522886 4.040351 3.270820 11 12 13 14 15 11 C 0.000000 12 C 1.327567 0.000000 13 H 1.081121 2.125859 0.000000 14 H 2.125858 1.081120 2.523754 0.000000 15 H 1.082002 2.124294 1.804404 3.099828 0.000000 16 H 2.124294 1.082002 3.099829 1.804404 2.517307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880792 2.3529574 1.7171463 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2214807766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672106504E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312196 0.000006129 -0.000003168 2 6 0.000312281 -0.000005470 -0.000003135 3 6 0.000446476 0.000002515 0.000084730 4 6 0.000446342 -0.000001596 0.000084643 5 1 0.000028130 0.000000640 0.000001740 6 1 0.000028153 -0.000000584 0.000001755 7 1 0.000046998 -0.000000773 0.000017874 8 1 0.000046970 0.000000861 0.000017841 9 1 0.000017782 0.000000692 -0.000010906 10 1 0.000017792 -0.000000646 -0.000010881 11 6 -0.000727167 0.000058561 -0.000077401 12 6 -0.000727137 -0.000060070 -0.000077306 13 1 -0.000077816 -0.000038747 -0.000112410 14 1 -0.000077895 0.000038558 -0.000112425 15 1 -0.000046513 -0.000038865 0.000099531 16 1 -0.000046593 0.000038798 0.000099518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727167 RMS 0.000191461 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 = 0.064444781 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 7.83842 # 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 0.786208 -1.504780 0.661118 2 6 0 0.783084 1.506175 0.661403 3 6 0 1.385168 0.735516 -0.248155 4 6 0 1.386661 -0.732701 -0.248314 5 1 0 0.810570 -2.583945 0.627043 6 1 0 0.805250 2.585395 0.627561 7 1 0 1.935050 1.186902 -1.079728 8 1 0 1.937406 -1.182787 -1.080021 9 1 0 0.223343 1.117381 1.500642 10 1 0 0.225736 -1.117307 1.500479 11 6 0 -2.073047 0.661765 -0.429214 12 6 0 -2.071832 -0.665777 -0.428899 13 1 0 -2.538811 1.259614 0.341935 14 1 0 -2.536503 -1.264110 0.342533 15 1 0 -1.600477 1.256845 -1.199643 16 1 0 -1.598173 -1.260357 -1.199046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010957 0.000000 3 C 2.490875 1.335559 0.000000 4 C 1.335559 2.490875 1.468218 0.000000 5 H 1.079978 4.090357 3.480655 2.127260 0.000000 6 H 4.090357 1.079978 2.127260 3.480655 5.169343 7 H 3.405222 2.111990 1.094364 2.162604 4.289150 8 H 2.111989 3.405222 2.162604 1.094364 2.479328 9 H 2.810222 1.081107 2.133998 2.799100 3.848094 10 H 1.081107 2.810222 2.799100 2.133998 1.804425 11 C 3.749411 3.171744 3.463737 3.734547 4.468285 12 C 3.171823 3.749224 3.734587 3.463851 3.619755 13 H 4.335839 3.346317 4.002561 4.441513 5.106132 14 H 3.346614 4.335414 4.441500 4.002838 3.609129 15 H 4.096983 3.034307 3.176663 3.712993 4.888927 16 H 3.034011 4.096993 3.713223 3.176719 3.299777 6 7 8 9 10 6 H 0.000000 7 H 2.479328 0.000000 8 H 4.289150 2.369690 0.000000 9 H 1.804425 3.097270 3.858575 0.000000 10 H 3.848094 3.858576 3.097270 2.234690 0.000000 11 C 3.619630 4.094360 4.462024 3.034030 3.489015 12 C 4.468090 4.462186 4.094539 3.488640 3.034007 13 H 3.608604 4.694874 5.293751 2.998720 3.825532 14 H 5.105609 5.293871 4.695331 3.824848 2.998725 15 H 3.300189 3.538252 4.299155 3.261489 4.032656 16 H 4.889043 4.299649 3.538433 4.032353 3.261065 11 12 13 14 15 11 C 0.000000 12 C 1.327543 0.000000 13 H 1.081216 2.125884 0.000000 14 H 2.125884 1.081216 2.523725 0.000000 15 H 1.082129 2.124311 1.804699 3.099946 0.000000 16 H 2.124312 1.082129 3.099947 1.804700 2.517203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932982 2.3153467 1.6961761 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9904478802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629160186E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=9.44D-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 0.000248413 0.000009129 -0.000031697 2 6 0.000248478 -0.000008605 -0.000031687 3 6 0.000404186 0.000006095 0.000081168 4 6 0.000404049 -0.000005260 0.000081067 5 1 0.000022253 0.000000796 -0.000000668 6 1 0.000022276 -0.000000753 -0.000000652 7 1 0.000043541 -0.000001478 0.000021075 8 1 0.000043513 0.000001553 0.000021028 9 1 0.000012449 0.000001407 -0.000017065 10 1 0.000012459 -0.000001367 -0.000017024 11 6 -0.000624301 0.000087396 -0.000045043 12 6 -0.000624202 -0.000088692 -0.000044943 13 1 -0.000048601 -0.000058511 -0.000149826 14 1 -0.000048714 0.000058356 -0.000149851 15 1 -0.000057843 -0.000058251 0.000142073 16 1 -0.000057956 0.000058185 0.000142047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624301 RMS 0.000169637 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 = 0.106145852 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.09956 # 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 0.793285 -1.504706 0.659909 2 6 0 0.790162 1.506117 0.660195 3 6 0 1.397680 0.735532 -0.245779 4 6 0 1.399168 -0.732691 -0.245941 5 1 0 0.818268 -2.583884 0.626352 6 1 0 0.812956 2.585350 0.626875 7 1 0 1.952920 1.186931 -1.073794 8 1 0 1.955259 -1.182781 -1.074098 9 1 0 0.224866 1.117303 1.495729 10 1 0 0.227270 -1.117225 1.495575 11 6 0 -2.091757 0.661736 -0.430244 12 6 0 -2.090544 -0.665786 -0.429927 13 1 0 -2.581674 1.259566 0.325981 14 1 0 -2.579369 -1.264149 0.326583 15 1 0 -1.595137 1.256773 -1.185667 16 1 0 -1.592837 -1.260275 -1.185066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010825 0.000000 3 C 2.490829 1.335539 0.000000 4 C 1.335539 2.490829 1.468224 0.000000 5 H 1.079988 4.090237 3.480639 2.127264 0.000000 6 H 4.090237 1.079988 2.127264 3.480639 5.169236 7 H 3.405201 2.112014 1.094378 2.162622 4.289169 8 H 2.112014 3.405201 2.162622 1.094378 2.479389 9 H 2.810094 1.081135 2.134031 2.799085 3.847951 10 H 1.081135 2.810094 2.799085 2.134031 1.804416 11 C 3.769002 3.194917 3.495088 3.763635 4.485385 12 C 3.194996 3.768819 3.763682 3.495199 3.640880 13 H 4.375278 3.397317 4.054229 4.488127 5.140226 14 H 3.397613 4.374861 4.488122 4.054502 3.657252 15 H 4.091025 3.026389 3.179942 3.715766 4.884524 16 H 3.026097 4.091038 3.716005 3.179999 3.293417 6 7 8 9 10 6 H 0.000000 7 H 2.479389 0.000000 8 H 4.289169 2.369713 0.000000 9 H 1.804416 3.097332 3.858582 0.000000 10 H 3.847951 3.858582 3.097332 2.234529 0.000000 11 C 3.640762 4.129091 4.493899 3.046909 3.500195 12 C 4.485201 4.494076 4.129257 3.499811 3.046902 13 H 3.656740 4.746281 5.339385 3.043881 3.860990 14 H 5.139717 5.339521 4.746723 3.860305 3.043904 15 H 3.293833 3.550507 4.309197 3.243724 4.018220 16 H 4.884650 4.309708 3.550676 4.017908 3.243314 11 12 13 14 15 11 C 0.000000 12 C 1.327522 0.000000 13 H 1.081340 2.125932 0.000000 14 H 2.125931 1.081339 2.523717 0.000000 15 H 1.082296 2.124336 1.805088 3.100107 0.000000 16 H 2.124336 1.082297 3.100107 1.805088 2.517049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000054 2.2802787 1.6761690 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7774823197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692617255E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198572 0.000013624 -0.000056417 2 6 0.000198623 -0.000013212 -0.000056433 3 6 0.000368040 0.000010628 0.000079515 4 6 0.000367900 -0.000009857 0.000079393 5 1 0.000017616 0.000001062 -0.000002567 6 1 0.000017637 -0.000001029 -0.000002550 7 1 0.000039771 -0.000002335 0.000024841 8 1 0.000039744 0.000002394 0.000024775 9 1 0.000009058 0.000002181 -0.000023251 10 1 0.000009067 -0.000002142 -0.000023189 11 6 -0.000541006 0.000125836 -0.000018371 12 6 -0.000540824 -0.000126959 -0.000018264 13 1 -0.000010667 -0.000084831 -0.000198889 14 1 -0.000010827 0.000084721 -0.000198927 15 1 -0.000081274 -0.000084100 0.000195188 16 1 -0.000081432 0.000084018 0.000195148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541006 RMS 0.000157495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169654795 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.36068 # 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 0.799342 -1.504649 0.657953 2 6 0 0.796219 1.506073 0.658238 3 6 0 1.410231 0.735547 -0.243376 4 6 0 1.411713 -0.732681 -0.243542 5 1 0 0.824927 -2.583839 0.624900 6 1 0 0.819625 2.585319 0.625429 7 1 0 1.971753 1.186955 -1.067159 8 1 0 1.974071 -1.182768 -1.067478 9 1 0 0.224490 1.117249 1.489424 10 1 0 0.226909 -1.117169 1.489282 11 6 0 -2.109484 0.661708 -0.430549 12 6 0 -2.108273 -0.665795 -0.430230 13 1 0 -2.627043 1.259526 0.307254 14 1 0 -2.624741 -1.264203 0.307859 15 1 0 -1.585335 1.256680 -1.167488 16 1 0 -1.583038 -1.260162 -1.166885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010724 0.000000 3 C 2.490795 1.335525 0.000000 4 C 1.335525 2.490795 1.468229 0.000000 5 H 1.079999 4.090148 3.480633 2.127274 0.000000 6 H 4.090148 1.079999 2.127274 3.480633 5.169160 7 H 3.405187 2.112040 1.094393 2.162636 4.289191 8 H 2.112039 3.405186 2.162636 1.094393 2.479451 9 H 2.810008 1.081170 2.134074 2.799091 3.847853 10 H 1.081170 2.810008 2.799091 2.134074 1.804412 11 C 3.786715 3.215824 3.525462 3.791850 4.500924 12 C 3.215905 3.786535 3.791905 3.525567 3.660034 13 H 4.416307 3.450029 4.108203 4.536939 5.175756 14 H 3.450323 4.415899 4.536944 4.108470 3.707043 15 H 4.079688 3.011191 3.177889 3.713964 4.875612 16 H 3.010904 4.079705 3.714214 3.177944 3.280382 6 7 8 9 10 6 H 0.000000 7 H 2.479451 0.000000 8 H 4.289191 2.369724 0.000000 9 H 1.804412 3.097403 3.858608 0.000000 10 H 3.847853 3.858609 3.097403 2.234419 0.000000 11 C 3.659925 4.163851 4.525837 3.056346 3.508403 12 C 4.500750 4.526033 4.163998 3.508006 3.056361 13 H 3.706546 4.800334 5.387480 3.090148 3.897552 14 H 5.175261 5.387635 4.800756 3.896861 3.090193 15 H 3.280803 3.559186 4.316281 3.217777 3.997226 16 H 4.875746 4.316812 3.559340 3.996901 3.217387 11 12 13 14 15 11 C 0.000000 12 C 1.327504 0.000000 13 H 1.081484 2.125998 0.000000 14 H 2.125998 1.081483 2.523729 0.000000 15 H 1.082498 2.124364 1.805555 3.100300 0.000000 16 H 2.124364 1.082498 3.100300 1.805555 2.516843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082237 2.2479829 1.6572977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5850664654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829997230E-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=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-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 0.000160820 0.000018771 -0.000077313 2 6 0.000160850 -0.000018453 -0.000077367 3 6 0.000337688 0.000015517 0.000079258 4 6 0.000337531 -0.000014791 0.000079097 5 1 0.000014037 0.000001369 -0.000004056 6 1 0.000014063 -0.000001344 -0.000004034 7 1 0.000035933 -0.000003241 0.000028742 8 1 0.000035904 0.000003283 0.000028644 9 1 0.000007200 0.000002947 -0.000029023 10 1 0.000007212 -0.000002903 -0.000028927 11 6 -0.000475042 0.000171560 0.000003164 12 6 -0.000474776 -0.000172545 0.000003279 13 1 0.000036436 -0.000116127 -0.000255202 14 1 0.000036220 0.000116074 -0.000255257 15 1 -0.000116932 -0.000114847 0.000254527 16 1 -0.000117144 0.000114732 0.000254470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475042 RMS 0.000155811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248399385 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.62181 # 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 0.804448 -1.504606 0.655351 2 6 0 0.801324 1.506041 0.655633 3 6 0 1.422651 0.735562 -0.240978 4 6 0 1.424124 -0.732671 -0.241150 5 1 0 0.830617 -2.583808 0.622790 6 1 0 0.825327 2.585301 0.623326 7 1 0 1.991164 1.186975 -1.059971 8 1 0 1.993450 -1.182750 -1.060312 9 1 0 0.222498 1.117215 1.481944 10 1 0 0.224942 -1.117137 1.481822 11 6 0 -2.126138 0.661683 -0.430201 12 6 0 -2.124928 -0.665805 -0.429882 13 1 0 -2.674111 1.259492 0.285534 14 1 0 -2.671811 -1.264267 0.286140 15 1 0 -1.571691 1.256565 -1.145032 16 1 0 -1.569398 -1.260018 -1.144427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010649 0.000000 3 C 2.490770 1.335514 0.000000 4 C 1.335514 2.490770 1.468234 0.000000 5 H 1.080010 4.090086 3.480635 2.127287 0.000000 6 H 4.090086 1.080010 2.127287 3.480635 5.169112 7 H 3.405178 2.112065 1.094408 2.162647 4.289214 8 H 2.112065 3.405177 2.162647 1.094408 2.479511 9 H 2.809959 1.081210 2.134124 2.799114 3.847795 10 H 1.081210 2.809958 2.799114 2.134124 1.804412 11 C 3.802574 3.234503 3.554598 3.818943 4.514909 12 C 3.234589 3.802395 3.819009 3.554695 3.677241 13 H 4.458405 3.503770 4.163553 4.587117 5.212276 14 H 3.504064 4.458005 4.587134 4.163810 3.757862 15 H 4.063432 2.989286 3.170937 3.707960 4.862586 16 H 2.989008 4.063450 3.708223 3.170990 3.261219 6 7 8 9 10 6 H 0.000000 7 H 2.479512 0.000000 8 H 4.289215 2.369727 0.000000 9 H 1.804413 3.097479 3.858650 0.000000 10 H 3.847795 3.858650 3.097478 2.234353 0.000000 11 C 3.677142 4.198180 4.557409 3.062662 3.513916 12 C 4.514747 4.557633 4.198298 3.513495 3.062712 13 H 3.757385 4.855968 5.437092 3.137193 3.934968 14 H 5.211799 5.437274 4.856361 3.934264 3.137273 15 H 3.261645 3.564549 4.320610 3.184264 3.970228 16 H 4.862730 4.321170 3.564678 3.969881 3.183906 11 12 13 14 15 11 C 0.000000 12 C 1.327488 0.000000 13 H 1.081632 2.126074 0.000000 14 H 2.126074 1.081632 2.523761 0.000000 15 H 1.082718 2.124386 1.806061 3.100502 0.000000 16 H 2.124386 1.082718 3.100502 1.806062 2.516584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178515 2.2184503 1.6396226 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4138007207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015239833E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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=9.31D-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 0.000133355 0.000023524 -0.000093773 2 6 0.000133363 -0.000023295 -0.000093879 3 6 0.000312617 0.000019964 0.000079563 4 6 0.000312432 -0.000019252 0.000079338 5 1 0.000011372 0.000001641 -0.000005189 6 1 0.000011394 -0.000001626 -0.000005162 7 1 0.000032324 -0.000004048 0.000032137 8 1 0.000032307 0.000004064 0.000031986 9 1 0.000006398 0.000003595 -0.000033721 10 1 0.000006395 -0.000003539 -0.000033570 11 6 -0.000424150 0.000218938 0.000019822 12 6 -0.000423793 -0.000219813 0.000019950 13 1 0.000089966 -0.000148585 -0.000310240 14 1 0.000089693 0.000148605 -0.000310314 15 1 -0.000161703 -0.000146683 0.000311566 16 1 -0.000161970 0.000146510 0.000311487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424150 RMS 0.000162579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333252056 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 8.88298 # 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 0.808780 -1.504576 0.652253 2 6 0 0.805652 1.506021 0.652532 3 6 0 1.434831 0.735577 -0.238603 4 6 0 1.436293 -0.732662 -0.238784 5 1 0 0.835510 -2.583791 0.620168 6 1 0 0.830233 2.585295 0.620712 7 1 0 2.010781 1.186993 -1.052402 8 1 0 2.013026 -1.182730 -1.052774 9 1 0 0.219329 1.117202 1.473599 10 1 0 0.221806 -1.117128 1.473503 11 6 0 -2.141793 0.661659 -0.429334 12 6 0 -2.140585 -0.665813 -0.429014 13 1 0 -2.721895 1.259465 0.260828 14 1 0 -2.719598 -1.264341 0.261435 15 1 0 -1.555338 1.256431 -1.118583 16 1 0 -1.553048 -1.259848 -1.117979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010598 0.000000 3 C 2.490753 1.335504 0.000000 4 C 1.335504 2.490753 1.468240 0.000000 5 H 1.080023 4.090049 3.480643 2.127303 0.000000 6 H 4.090049 1.080023 2.127303 3.480643 5.169089 7 H 3.405172 2.112087 1.094424 2.162657 4.289238 8 H 2.112087 3.405172 2.162657 1.094423 2.479567 9 H 2.809943 1.081252 2.134179 2.799152 3.847775 10 H 1.081252 2.809943 2.799152 2.134178 1.804416 11 C 3.816843 3.251279 3.582469 3.844885 4.527553 12 C 3.251371 3.816663 3.844964 3.582556 3.692772 13 H 4.500977 3.557781 4.219272 4.637747 5.249273 14 H 3.558076 4.500584 4.637779 4.219518 3.808994 15 H 4.043275 2.961996 3.160184 3.698701 4.846310 16 H 2.961730 4.043291 3.698978 3.160232 3.237158 6 7 8 9 10 6 H 0.000000 7 H 2.479567 0.000000 8 H 4.289238 2.369723 0.000000 9 H 1.804416 3.097556 3.858704 0.000000 10 H 3.847775 3.858704 3.097555 2.234331 0.000000 11 C 3.692684 4.231792 4.588352 3.066524 3.517311 12 C 4.527405 4.588610 4.231875 3.516856 3.066619 13 H 3.808537 4.912031 5.487198 3.184626 3.972927 14 H 5.248818 5.487412 4.912386 3.972201 3.184752 15 H 3.237588 3.567409 4.322853 3.144556 3.938392 16 H 4.846462 4.323448 3.567504 3.938014 3.144242 11 12 13 14 15 11 C 0.000000 12 C 1.327473 0.000000 13 H 1.081763 2.126147 0.000000 14 H 2.126146 1.081763 2.523807 0.000000 15 H 1.082935 2.124392 1.806554 3.100685 0.000000 16 H 2.124392 1.082935 3.100685 1.806555 2.516280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286701 2.1913675 1.6230482 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2617653674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230685176E-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=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114630 0.000027025 -0.000104971 2 6 0.000114604 -0.000026871 -0.000105143 3 6 0.000291986 0.000023270 0.000079590 4 6 0.000291764 -0.000022561 0.000079287 5 1 0.000009507 0.000001820 -0.000005972 6 1 0.000009531 -0.000001813 -0.000005939 7 1 0.000029181 -0.000004624 0.000034450 8 1 0.000029169 0.000004616 0.000034244 9 1 0.000006214 0.000004024 -0.000036756 10 1 0.000006202 -0.000003955 -0.000036548 11 6 -0.000386080 0.000260944 0.000031650 12 6 -0.000385648 -0.000261736 0.000031787 13 1 0.000144557 -0.000177458 -0.000354409 14 1 0.000144234 0.000177559 -0.000354502 15 1 -0.000209769 -0.000174834 0.000356666 16 1 -0.000210083 0.000174593 0.000356567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386080 RMS 0.000173021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420292652 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 0.808730 -1.504574 0.652306 2 6 0 0.805602 1.506018 0.652584 3 6 0 1.434464 0.735577 -0.238728 4 6 0 1.435926 -0.732663 -0.238908 5 1 0 0.835432 -2.583790 0.620209 6 1 0 0.830155 2.585294 0.620753 7 1 0 2.010107 1.186994 -1.052694 8 1 0 2.012354 -1.182733 -1.053065 9 1 0 0.219612 1.117200 1.473840 10 1 0 0.222089 -1.117125 1.473744 11 6 0 -2.141403 0.661660 -0.429270 12 6 0 -2.140195 -0.665814 -0.428950 13 1 0 -2.722467 1.259455 0.258879 14 1 0 -2.720171 -1.264333 0.259486 15 1 0 -1.553987 1.256412 -1.116520 16 1 0 -1.551697 -1.259825 -1.115916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010594 0.000000 3 C 2.490735 1.335472 0.000000 4 C 1.335472 2.490735 1.468241 0.000000 5 H 1.080024 4.090045 3.480634 2.127286 0.000000 6 H 4.090045 1.080024 2.127286 3.480634 5.169086 7 H 3.405124 2.112009 1.094387 2.162641 4.289205 8 H 2.112009 3.405124 2.162641 1.094387 2.479506 9 H 2.809924 1.081215 2.134102 2.799093 3.847759 10 H 1.081215 2.809924 2.799093 2.134102 1.804389 11 C 3.816498 3.250875 3.581703 3.844172 4.527240 12 C 3.250967 3.816319 3.844252 3.581791 3.692388 13 H 4.501554 3.558521 4.219259 4.637733 5.249737 14 H 3.558815 4.501161 4.637764 4.219504 3.809646 15 H 4.041561 2.959678 3.157947 3.696783 4.844863 16 H 2.959413 4.041576 3.697059 3.157995 3.235027 6 7 8 9 10 6 H 0.000000 7 H 2.479506 0.000000 8 H 4.289205 2.369728 0.000000 9 H 1.804389 3.097438 3.858609 0.000000 10 H 3.847758 3.858609 3.097437 2.234326 0.000000 11 C 3.692299 4.230800 4.587439 3.066551 3.517333 12 C 4.527091 4.587696 4.230884 3.516879 3.066645 13 H 3.809190 4.911490 5.486712 3.186251 3.974222 14 H 5.249282 5.486926 4.911847 3.973497 3.186375 15 H 3.235456 3.565341 4.321138 3.142451 3.936698 16 H 4.845015 4.321732 3.565438 3.936320 3.142136 11 12 13 14 15 11 C 0.000000 12 C 1.327475 0.000000 13 H 1.080992 2.125749 0.000000 14 H 2.125749 1.080992 2.523789 0.000000 15 H 1.082174 2.123992 1.804738 3.099602 0.000000 16 H 2.123992 1.082174 3.099602 1.804739 2.516238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288762 2.1921446 1.6234439 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2730761283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.719215829660E-01 A.U. after 9 cycles NFock= 8 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 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 0.000103948 0.000000653 -0.000083675 2 6 0.000103834 -0.000000415 -0.000083797 3 6 0.000306649 0.000000432 0.000059649 4 6 0.000306329 0.000000177 0.000059419 5 1 0.000009881 0.000000024 -0.000006045 6 1 0.000009912 -0.000000001 -0.000006026 7 1 0.000041794 0.000000020 0.000016413 8 1 0.000041693 0.000000060 0.000016337 9 1 -0.000007374 0.000000015 -0.000018496 10 1 -0.000007289 -0.000000025 -0.000018428 11 6 -0.000389030 -0.000000081 0.000027736 12 6 -0.000389071 -0.000000722 0.000027735 13 1 -0.000103243 -0.000000471 -0.000059053 14 1 -0.000103250 0.000000248 -0.000059053 15 1 0.000037612 -0.000000727 0.000063642 16 1 0.000037605 0.000000814 0.000063641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389071 RMS 0.000109842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625081 Magnitude of analytic gradient = 0.0007610092 Magnitude of difference = 0.0000048510 Angle between gradients (degrees)= 0.3470 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693148298 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.14420 # 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 0.812612 -1.504557 0.648834 2 6 0 0.809478 1.506010 0.649106 3 6 0 1.446755 0.735592 -0.236264 4 6 0 1.448202 -0.732653 -0.236455 5 1 0 0.839870 -2.583786 0.617195 6 1 0 0.834609 2.585300 0.617749 7 1 0 2.030325 1.187008 -1.044637 8 1 0 2.032515 -1.182708 -1.045049 9 1 0 0.215523 1.117211 1.464735 10 1 0 0.218048 -1.117142 1.464677 11 6 0 -2.156708 0.661637 -0.428105 12 6 0 -2.155501 -0.665822 -0.427786 13 1 0 -2.769412 1.259443 0.233407 14 1 0 -2.767119 -1.264423 0.234013 15 1 0 -1.537781 1.256284 -1.088745 16 1 0 -1.535494 -1.259660 -1.088142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010569 0.000000 3 C 2.490743 1.335495 0.000000 4 C 1.335495 2.490743 1.468246 0.000000 5 H 1.080037 4.090034 3.480657 2.127318 0.000000 6 H 4.090034 1.080037 2.127318 3.480657 5.169089 7 H 3.405171 2.112107 1.094439 2.162666 4.289261 8 H 2.112106 3.405171 2.162666 1.094438 2.479613 9 H 2.809960 1.081295 2.134236 2.799204 3.847793 10 H 1.081294 2.809960 2.799204 2.134235 1.804421 11 C 3.830020 3.266743 3.609324 3.869903 4.539262 12 C 3.266846 3.829838 3.869999 3.609398 3.707132 13 H 4.543476 3.611379 4.274468 4.688016 5.286268 14 H 3.611678 4.543088 4.688065 4.274699 3.859782 15 H 4.020668 2.931231 3.147269 3.687596 4.828001 16 H 2.930983 4.020679 3.687890 3.147308 3.209960 6 7 8 9 10 6 H 0.000000 7 H 2.479614 0.000000 8 H 4.289261 2.369716 0.000000 9 H 1.804422 3.097632 3.858770 0.000000 10 H 3.847793 3.858770 3.097631 2.234354 0.000000 11 C 3.707057 4.264665 4.618638 3.068855 3.519396 12 C 4.539129 4.618941 4.264700 3.518892 3.069014 13 H 3.859350 4.967507 5.536882 3.232064 4.011122 14 H 5.285836 5.537140 4.967813 4.010363 3.232251 15 H 3.210396 3.569051 4.324073 3.100593 3.903339 16 H 4.828164 4.324713 3.569099 3.902917 3.100340 11 12 13 14 15 11 C 0.000000 12 C 1.327459 0.000000 13 H 1.081840 2.126196 0.000000 14 H 2.126195 1.081840 2.523867 0.000000 15 H 1.083107 2.124367 1.806935 3.100794 0.000000 16 H 2.124367 1.083107 3.100794 1.806935 2.515945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403701 2.1661296 1.6073217 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1245832639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467469828E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-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=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103543 0.000029221 -0.000110519 2 6 0.000103476 -0.000029142 -0.000110774 3 6 0.000274393 0.000025440 0.000079059 4 6 0.000274119 -0.000024708 0.000078653 5 1 0.000008340 0.000001917 -0.000006398 6 1 0.000008364 -0.000001918 -0.000006357 7 1 0.000026364 -0.000004970 0.000035598 8 1 0.000026367 0.000004933 0.000035312 9 1 0.000006579 0.000004244 -0.000038082 10 1 0.000006549 -0.000004155 -0.000037795 11 6 -0.000358585 0.000285064 0.000038481 12 6 -0.000358113 -0.000285796 0.000038617 13 1 0.000186729 -0.000194132 -0.000372727 14 1 0.000186379 0.000194304 -0.000372833 15 1 -0.000247083 -0.000190715 0.000374938 16 1 -0.000247421 0.000190412 0.000374827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374938 RMS 0.000179154 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462329288 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 0.812568 -1.504554 0.648910 2 6 0 0.809434 1.506008 0.649182 3 6 0 1.446314 0.735593 -0.236423 4 6 0 1.447762 -0.732655 -0.236614 5 1 0 0.839796 -2.583785 0.617257 6 1 0 0.834534 2.585299 0.617810 7 1 0 2.029503 1.187010 -1.045016 8 1 0 2.031695 -1.182711 -1.045428 9 1 0 0.215889 1.117209 1.465057 10 1 0 0.218412 -1.117139 1.464998 11 6 0 -2.156254 0.661638 -0.428033 12 6 0 -2.155047 -0.665822 -0.427714 13 1 0 -2.769905 1.259431 0.231232 14 1 0 -2.767612 -1.264412 0.231838 15 1 0 -1.536387 1.256263 -1.086448 16 1 0 -1.534101 -1.259635 -1.085845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010564 0.000000 3 C 2.490724 1.335460 0.000000 4 C 1.335460 2.490724 1.468248 0.000000 5 H 1.080038 4.090030 3.480647 2.127299 0.000000 6 H 4.090030 1.080038 2.127299 3.480647 5.169086 7 H 3.405119 2.112021 1.094399 2.162648 4.289224 8 H 2.112021 3.405119 2.162648 1.094399 2.479547 9 H 2.809941 1.081255 2.134154 2.799141 3.847777 10 H 1.081255 2.809940 2.799141 2.134154 1.804393 11 C 3.829634 3.266291 3.608417 3.869059 4.538911 12 C 3.266394 3.829452 3.869154 3.608492 3.706701 13 H 4.544027 3.612084 4.274297 4.687856 5.286706 14 H 3.612382 4.543640 4.687905 4.274527 3.860399 15 H 4.018852 2.928765 3.144861 3.685533 4.826471 16 H 2.928517 4.018863 3.685827 3.144902 3.207696 6 7 8 9 10 6 H 0.000000 7 H 2.479547 0.000000 8 H 4.289225 2.369722 0.000000 9 H 1.804393 3.097505 3.858668 0.000000 10 H 3.847776 3.858669 3.097504 2.234350 0.000000 11 C 3.706625 4.263477 4.617544 3.068940 3.519467 12 C 4.538777 4.617846 4.263514 3.518965 3.069096 13 H 3.859968 4.966726 5.536179 3.233808 4.012518 14 H 5.286275 5.536436 4.967034 4.011761 3.233993 15 H 3.208131 3.566803 4.322209 3.098384 3.901568 16 H 4.826633 4.322847 3.566855 3.901147 3.098129 11 12 13 14 15 11 C 0.000000 12 C 1.327460 0.000000 13 H 1.080997 2.125761 0.000000 14 H 2.125760 1.080997 2.523844 0.000000 15 H 1.082277 2.123930 1.804953 3.099611 0.000000 16 H 2.123930 1.082277 3.099612 1.804954 2.515898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405521 2.1670112 1.6077814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1371767745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.718449967019E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 0.000091462 0.000000401 -0.000086813 2 6 0.000091281 -0.000000191 -0.000086989 3 6 0.000290927 0.000000458 0.000057229 4 6 0.000290527 0.000000116 0.000056932 5 1 0.000008713 0.000000001 -0.000006410 6 1 0.000008749 0.000000019 -0.000006387 7 1 0.000040108 0.000000009 0.000016204 8 1 0.000039979 0.000000067 0.000016105 9 1 -0.000007951 0.000000069 -0.000018669 10 1 -0.000007839 -0.000000079 -0.000018578 11 6 -0.000361849 0.000000145 0.000033311 12 6 -0.000361890 -0.000000889 0.000033296 13 1 -0.000098770 -0.000000610 -0.000063321 14 1 -0.000098777 0.000000393 -0.000063324 15 1 0.000037669 -0.000000881 0.000068709 16 1 0.000037661 0.000000972 0.000068706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361890 RMS 0.000103690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007205949 Magnitude of analytic gradient = 0.0007183836 Magnitude of difference = 0.0000063929 Angle between gradients (degrees)= 0.4777 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765958016 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40544 # 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 0.816222 -1.504547 0.645268 2 6 0 0.813079 1.506009 0.645532 3 6 0 1.458462 0.735608 -0.233947 4 6 0 1.459890 -0.732646 -0.234152 5 1 0 0.843964 -2.583792 0.614037 6 1 0 0.838722 2.585315 0.614604 7 1 0 2.049614 1.187022 -1.036811 8 1 0 2.051733 -1.182685 -1.037279 9 1 0 0.211579 1.117243 1.455683 10 1 0 0.214168 -1.117178 1.455676 11 6 0 -2.171192 0.661615 -0.426703 12 6 0 -2.169987 -0.665829 -0.426385 13 1 0 -2.816038 1.259423 0.203618 14 1 0 -2.813747 -1.264505 0.204223 15 1 0 -1.520278 1.256128 -1.056254 16 1 0 -1.517995 -1.259462 -1.055652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010558 0.000000 3 C 2.490740 1.335485 0.000000 4 C 1.335485 2.490740 1.468254 0.000000 5 H 1.080053 4.090039 3.480675 2.127330 0.000000 6 H 4.090039 1.080053 2.127330 3.480675 5.169109 7 H 3.405171 2.112120 1.094453 2.162674 4.289281 8 H 2.112119 3.405171 2.162674 1.094452 2.479647 9 H 2.810008 1.081335 2.134294 2.799269 3.847848 10 H 1.081334 2.810007 2.799269 2.134293 1.804426 11 C 3.842658 3.281549 3.635522 3.894329 4.550492 12 C 3.281666 3.842470 3.894445 3.635578 3.720882 13 H 4.585618 3.664230 4.328648 4.737461 5.323003 14 H 3.664535 4.585234 4.737532 4.328859 3.909900 15 H 3.996966 2.898805 3.133691 3.675932 4.808794 16 H 2.898580 3.996969 3.676247 3.133719 3.181284 6 7 8 9 10 6 H 0.000000 7 H 2.479648 0.000000 8 H 4.289281 2.369708 0.000000 9 H 1.804427 3.097704 3.858846 0.000000 10 H 3.847847 3.858846 3.097702 2.234422 0.000000 11 C 3.720823 4.296917 4.648369 3.070598 3.520994 12 C 4.550377 4.648733 4.296888 3.520423 3.070841 13 H 3.909497 5.021800 5.585598 3.279381 4.049448 14 H 5.322598 5.585914 5.022043 4.048638 3.279650 15 H 3.181727 3.570614 4.325209 3.054250 3.866611 16 H 4.808968 4.325907 3.570601 3.866129 3.054079 11 12 13 14 15 11 C 0.000000 12 C 1.327445 0.000000 13 H 1.081899 2.126237 0.000000 14 H 2.126237 1.081899 2.523929 0.000000 15 H 1.083268 2.124330 1.807286 3.100880 0.000000 16 H 2.124330 1.083268 3.100880 1.807286 2.515591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526188 2.1420700 1.5921476 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9967210239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727796650E-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098779 0.000029408 -0.000109571 2 6 0.000098661 -0.000029402 -0.000109922 3 6 0.000259033 0.000025843 0.000077159 4 6 0.000258689 -0.000025072 0.000076624 5 1 0.000007783 0.000001877 -0.000006442 6 1 0.000007809 -0.000001884 -0.000006389 7 1 0.000024073 -0.000004978 0.000035094 8 1 0.000024090 0.000004909 0.000034716 9 1 0.000007126 0.000004172 -0.000037224 10 1 0.000007077 -0.000004063 -0.000036845 11 6 -0.000339677 0.000302920 0.000040265 12 6 -0.000339174 -0.000303608 0.000040404 13 1 0.000226972 -0.000206706 -0.000379787 14 1 0.000226604 0.000206953 -0.000379904 15 1 -0.000283746 -0.000202331 0.000380969 16 1 -0.000284099 0.000201963 0.000380852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380969 RMS 0.000184104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511888399 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 0.816180 -1.504545 0.645367 2 6 0 0.813038 1.506007 0.645631 3 6 0 1.457960 0.735608 -0.234134 4 6 0 1.459389 -0.732647 -0.234338 5 1 0 0.843890 -2.583791 0.614117 6 1 0 0.838647 2.585314 0.614683 7 1 0 2.048673 1.187023 -1.037266 8 1 0 2.050795 -1.182688 -1.037732 9 1 0 0.212009 1.117242 1.456079 10 1 0 0.214595 -1.117177 1.456071 11 6 0 -2.170685 0.661616 -0.426628 12 6 0 -2.169480 -0.665830 -0.426309 13 1 0 -2.816452 1.259409 0.201220 14 1 0 -2.814161 -1.264493 0.201825 15 1 0 -1.518864 1.256108 -1.053739 16 1 0 -1.516581 -1.259437 -1.053137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010554 0.000000 3 C 2.490721 1.335449 0.000000 4 C 1.335449 2.490720 1.468256 0.000000 5 H 1.080054 4.090036 3.480664 2.127311 0.000000 6 H 4.090036 1.080054 2.127311 3.480664 5.169108 7 H 3.405119 2.112034 1.094413 2.162657 4.289244 8 H 2.112034 3.405119 2.162657 1.094413 2.479579 9 H 2.809990 1.081296 2.134211 2.799206 3.847833 10 H 1.081295 2.809990 2.799207 2.134211 1.804399 11 C 3.842238 3.281057 3.634500 3.893376 4.550108 12 C 3.281174 3.842049 3.893492 3.634557 3.720412 13 H 4.586145 3.664902 4.328336 4.737174 5.323418 14 H 3.665206 4.585761 4.737244 4.328548 3.910482 15 H 3.995072 2.896218 3.131159 3.673766 4.807201 16 H 2.895992 3.995075 3.674080 3.131188 3.178911 6 7 8 9 10 6 H 0.000000 7 H 2.479580 0.000000 8 H 4.289245 2.369713 0.000000 9 H 1.804400 3.097576 3.858744 0.000000 10 H 3.847832 3.858745 3.097575 2.234420 0.000000 11 C 3.720352 4.295569 4.647128 3.070734 3.521110 12 C 4.549992 4.647488 4.295544 3.520542 3.070974 13 H 3.910079 5.020810 5.584705 3.281228 4.050933 14 H 5.323013 5.585019 5.021055 4.050126 3.281493 15 H 3.179352 3.568244 4.323245 3.051949 3.864778 16 H 4.807373 4.323940 3.568235 3.864297 3.051775 11 12 13 14 15 11 C 0.000000 12 C 1.327446 0.000000 13 H 1.081002 2.125773 0.000000 14 H 2.125773 1.081002 2.523904 0.000000 15 H 1.082386 2.123867 1.805178 3.099623 0.000000 16 H 2.123867 1.082386 3.099623 1.805179 2.515546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527727 2.1430312 1.5926576 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0102853971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.717708225470E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000086518 0.000000199 -0.000084915 2 6 0.000086260 -0.000000003 -0.000085152 3 6 0.000276268 0.000000486 0.000055029 4 6 0.000275764 0.000000057 0.000054645 5 1 0.000008156 -0.000000018 -0.000006379 6 1 0.000008198 0.000000036 -0.000006350 7 1 0.000038017 0.000000001 0.000015642 8 1 0.000037854 0.000000071 0.000015513 9 1 -0.000007408 0.000000120 -0.000018048 10 1 -0.000007262 -0.000000129 -0.000017928 11 6 -0.000343152 0.000000400 0.000033693 12 6 -0.000343187 -0.000001100 0.000033673 13 1 -0.000092340 -0.000000782 -0.000065772 14 1 -0.000092347 0.000000576 -0.000065775 15 1 0.000034333 -0.000001035 0.000071064 16 1 0.000034325 0.000001122 0.000071060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343187 RMS 0.000098750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870583 Magnitude of analytic gradient = 0.0006841584 Magnitude of difference = 0.0000079512 Angle between gradients (degrees)= 0.6187 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822234090 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.66667 # 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 0.819923 -1.504545 0.641733 2 6 0 0.816767 1.506016 0.641985 3 6 0 1.470061 0.735624 -0.231627 4 6 0 1.471464 -0.732639 -0.231850 5 1 0 0.848095 -2.583806 0.610857 6 1 0 0.842877 2.585338 0.611440 7 1 0 2.068574 1.187036 -1.029038 8 1 0 2.070596 -1.182663 -1.029581 9 1 0 0.207996 1.117296 1.446759 10 1 0 0.210671 -1.117236 1.446821 11 6 0 -2.185663 0.661593 -0.425326 12 6 0 -2.184459 -0.665837 -0.425008 13 1 0 -2.861181 1.259402 0.172030 14 1 0 -2.858892 -1.264585 0.172634 15 1 0 -1.504260 1.255975 -1.022084 16 1 0 -1.501979 -1.259267 -1.021483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010563 0.000000 3 C 2.490742 1.335475 0.000000 4 C 1.335474 2.490741 1.468264 0.000000 5 H 1.080070 4.090061 3.480695 2.127337 0.000000 6 H 4.090060 1.080070 2.127337 3.480695 5.169147 7 H 3.405174 2.112128 1.094466 2.162684 4.289298 8 H 2.112127 3.405174 2.162683 1.094465 2.479667 9 H 2.810084 1.081373 2.134352 2.799346 3.847937 10 H 1.081371 2.810083 2.799346 2.134351 1.804432 11 C 3.855427 3.296481 3.661600 3.918660 4.561796 12 C 3.296617 3.855227 3.918801 3.661632 3.734703 13 H 4.627154 3.716043 4.381431 4.785725 5.359249 14 H 3.716358 4.626769 4.785822 4.381616 3.959058 15 H 3.973737 2.866847 3.121245 3.665241 4.789989 16 H 2.866650 3.973726 3.665581 3.121253 3.153060 6 7 8 9 10 6 H 0.000000 7 H 2.479668 0.000000 8 H 4.289298 2.369699 0.000000 9 H 1.804433 3.097771 3.858931 0.000000 10 H 3.847935 3.858931 3.097769 2.234533 0.000000 11 C 3.734666 4.328867 4.677835 3.072778 3.523008 12 C 4.561702 4.678277 4.328754 3.522345 3.073134 13 H 3.958690 5.074474 5.632937 3.326405 4.087760 14 H 5.358876 5.633328 5.074632 4.086875 3.326783 15 H 3.153515 3.573506 4.327425 3.007696 3.829962 16 H 4.790175 4.328199 3.573406 3.829397 3.007636 11 12 13 14 15 11 C 0.000000 12 C 1.327431 0.000000 13 H 1.081912 2.126254 0.000000 14 H 2.126253 1.081912 2.523988 0.000000 15 H 1.083384 2.124272 1.807527 3.100903 0.000000 16 H 2.124272 1.083384 3.100903 1.807527 2.515243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650465 2.1183947 1.5771540 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8715952028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717017861392E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099165 0.000028141 -0.000102591 2 6 0.000098987 -0.000028215 -0.000103052 3 6 0.000244325 0.000024942 0.000073969 4 6 0.000243887 -0.000024111 0.000073266 5 1 0.000007710 0.000001758 -0.000006113 6 1 0.000007739 -0.000001773 -0.000006045 7 1 0.000021985 -0.000004740 0.000033246 8 1 0.000022023 0.000004634 0.000032751 9 1 0.000007929 0.000003891 -0.000034635 10 1 0.000007854 -0.000003756 -0.000034144 11 6 -0.000326767 0.000305337 0.000037117 12 6 -0.000326238 -0.000305995 0.000037260 13 1 0.000253142 -0.000208776 -0.000366412 14 1 0.000252769 0.000209071 -0.000366524 15 1 -0.000307076 -0.000203464 0.000366006 16 1 -0.000307433 0.000203056 0.000365902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366524 RMS 0.000182887 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 = 0.553140890 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 0.819880 -1.504544 0.641844 2 6 0 0.816725 1.506014 0.642096 3 6 0 1.469522 0.735624 -0.231835 4 6 0 1.470926 -0.732641 -0.232058 5 1 0 0.848017 -2.583807 0.610944 6 1 0 0.842798 2.585338 0.611527 7 1 0 2.067562 1.187037 -1.029549 8 1 0 2.069589 -1.182666 -1.030089 9 1 0 0.208461 1.117296 1.447205 10 1 0 0.211131 -1.117236 1.447264 11 6 0 -2.185118 0.661594 -0.425241 12 6 0 -2.183914 -0.665837 -0.424923 13 1 0 -2.861542 1.259388 0.169461 14 1 0 -2.859253 -1.264572 0.170065 15 1 0 -1.502831 1.255957 -1.019391 16 1 0 -1.500551 -1.259246 -1.018791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010560 0.000000 3 C 2.490723 1.335440 0.000000 4 C 1.335440 2.490723 1.468265 0.000000 5 H 1.080071 4.090059 3.480685 2.127319 0.000000 6 H 4.090059 1.080071 2.127319 3.480685 5.169147 7 H 3.405124 2.112045 1.094428 2.162667 4.289262 8 H 2.112045 3.405125 2.162667 1.094428 2.479601 9 H 2.810069 1.081336 2.134273 2.799287 3.847925 10 H 1.081335 2.810068 2.799288 2.134273 1.804407 11 C 3.854976 3.295954 3.660502 3.917636 4.561383 12 C 3.296089 3.854776 3.917776 3.660535 3.734198 13 H 4.627670 3.716699 4.381036 4.785360 5.359653 14 H 3.717013 4.627286 4.785457 4.381222 3.959622 15 H 3.971783 2.864159 3.118633 3.663011 4.788347 16 H 2.863962 3.971772 3.663350 3.118643 3.150598 6 7 8 9 10 6 H 0.000000 7 H 2.479601 0.000000 8 H 4.289263 2.369704 0.000000 9 H 1.804408 3.097649 3.858835 0.000000 10 H 3.847924 3.858836 3.097648 2.234534 0.000000 11 C 3.734160 4.327420 4.676502 3.072936 3.523141 12 C 4.561289 4.676940 4.327312 3.522483 3.073286 13 H 3.959254 5.073354 5.631927 3.328323 4.089308 14 H 5.359279 5.632314 5.073516 4.088429 3.328695 15 H 3.151051 3.571073 4.325412 3.005302 3.828068 16 H 4.788532 4.326181 3.570979 3.827506 3.005237 11 12 13 14 15 11 C 0.000000 12 C 1.327432 0.000000 13 H 1.081007 2.125785 0.000000 14 H 2.125785 1.081007 2.523961 0.000000 15 H 1.082496 2.123808 1.805402 3.099637 0.000000 16 H 2.123808 1.082496 3.099637 1.805402 2.515204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651770 2.1194036 1.5776954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8856298874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.716998132280E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000087633 0.000000060 -0.000078108 2 6 0.000087286 0.000000135 -0.000078414 3 6 0.000261358 0.000000500 0.000052652 4 6 0.000260724 0.000000012 0.000052154 5 1 0.000008087 -0.000000030 -0.000005958 6 1 0.000008138 0.000000048 -0.000005920 7 1 0.000035433 -0.000000004 0.000014673 8 1 0.000035227 0.000000070 0.000014506 9 1 -0.000005898 0.000000159 -0.000016632 10 1 -0.000005712 -0.000000166 -0.000016478 11 6 -0.000330246 0.000000667 0.000029352 12 6 -0.000330265 -0.000001336 0.000029345 13 1 -0.000084078 -0.000000961 -0.000065658 14 1 -0.000084083 0.000000771 -0.000065660 15 1 0.000028201 -0.000001162 0.000070074 16 1 0.000028196 0.000001238 0.000070073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330265 RMS 0.000094329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568624 Magnitude of analytic gradient = 0.0006535316 Magnitude of difference = 0.0000090806 Angle between gradients (degrees)= 0.7387 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856166715 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.92783 # 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 0.824009 -1.504548 0.638396 2 6 0 0.820834 1.506028 0.638632 3 6 0 1.481644 0.735641 -0.229294 4 6 0 1.483014 -0.732633 -0.229544 5 1 0 0.852545 -2.583826 0.607812 6 1 0 0.847357 2.585368 0.608419 7 1 0 2.087113 1.187051 -1.021455 8 1 0 2.089006 -1.182643 -1.022101 9 1 0 0.205245 1.117367 1.438276 10 1 0 0.208037 -1.117311 1.438433 11 6 0 -2.200493 0.661571 -0.424147 12 6 0 -2.199290 -0.665845 -0.423829 13 1 0 -2.904498 1.259378 0.139310 14 1 0 -2.902210 -1.264657 0.139915 15 1 0 -1.490816 1.255834 -0.987250 16 1 0 -1.488535 -1.259090 -0.986648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010578 0.000000 3 C 2.490746 1.335463 0.000000 4 C 1.335463 2.490746 1.468275 0.000000 5 H 1.080088 4.090093 3.480715 2.127339 0.000000 6 H 4.090092 1.080088 2.127339 3.480714 5.169197 7 H 3.405179 2.112132 1.094478 2.162694 4.289310 8 H 2.112130 3.405179 2.162693 1.094477 2.479671 9 H 2.810180 1.081405 2.134408 2.799432 3.848051 10 H 1.081403 2.810179 2.799431 2.134406 1.804436 11 C 3.868939 3.312254 3.688033 3.943336 4.573684 12 C 3.312413 3.868721 3.943511 3.688030 3.749217 13 H 4.667991 3.766731 4.432653 4.832642 5.394913 14 H 3.767060 4.667598 4.832771 4.432802 4.007158 15 H 3.952322 2.837219 3.111368 3.656745 4.772688 16 H 2.837054 3.952290 3.657116 3.111345 3.126961 6 7 8 9 10 6 H 0.000000 7 H 2.479672 0.000000 8 H 4.289311 2.369694 0.000000 9 H 1.804438 3.097831 3.859022 0.000000 10 H 3.848049 3.859023 3.097828 2.234679 0.000000 11 C 3.749210 4.360788 4.707279 3.076353 3.526279 12 C 4.573618 4.707826 4.360561 3.525488 3.076859 13 H 4.006836 5.125309 5.678682 3.373127 4.126044 14 H 5.394575 5.679172 5.125353 4.125052 3.373647 15 H 3.127438 3.578753 4.331571 2.962933 3.794977 16 H 4.772890 4.332444 3.578533 3.794297 2.963017 11 12 13 14 15 11 C 0.000000 12 C 1.327417 0.000000 13 H 1.081887 2.126247 0.000000 14 H 2.126247 1.081887 2.524036 0.000000 15 H 1.083456 2.124201 1.807664 3.100873 0.000000 16 H 2.124201 1.083456 3.100873 1.807664 2.514925 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772674 2.0944340 1.5620294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7430286431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000404 0.000000 -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) = 0.716347601773E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102682 0.000025475 -0.000090338 2 6 0.000102435 -0.000025637 -0.000090921 3 6 0.000229292 0.000022755 0.000069165 4 6 0.000228729 -0.000021850 0.000068258 5 1 0.000007960 0.000001571 -0.000005456 6 1 0.000007994 -0.000001592 -0.000005367 7 1 0.000020104 -0.000004269 0.000030108 8 1 0.000020162 0.000004121 0.000029475 9 1 0.000008716 0.000003423 -0.000030560 10 1 0.000008613 -0.000003258 -0.000029938 11 6 -0.000316842 0.000294618 0.000029853 12 6 -0.000316275 -0.000295254 0.000030011 13 1 0.000264637 -0.000201795 -0.000337309 14 1 0.000264265 0.000202100 -0.000337396 15 1 -0.000316057 -0.000195780 0.000335241 16 1 -0.000316414 0.000195373 0.000335174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337396 RMS 0.000175913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580102650 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823958 -1.504548 0.638505 2 6 0 0.820785 1.506027 0.638742 3 6 0 1.481101 0.735641 -0.229512 4 6 0 1.482473 -0.732635 -0.229762 5 1 0 0.852459 -2.583828 0.607894 6 1 0 0.847270 2.585369 0.608500 7 1 0 2.086100 1.187052 -1.021985 8 1 0 2.088000 -1.182646 -1.022626 9 1 0 0.205702 1.117369 1.438731 10 1 0 0.208487 -1.117312 1.438884 11 6 0 -2.199938 0.661572 -0.424050 12 6 0 -2.198734 -0.665845 -0.423732 13 1 0 -2.904818 1.259363 0.136644 14 1 0 -2.902530 -1.264644 0.137249 15 1 0 -1.489410 1.255821 -0.984445 16 1 0 -1.487130 -1.259072 -0.983843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010577 0.000000 3 C 2.490730 1.335432 0.000000 4 C 1.335432 2.490730 1.468276 0.000000 5 H 1.080090 4.090094 3.480705 2.127322 0.000000 6 H 4.090093 1.080090 2.127322 3.480705 5.169199 7 H 3.405134 2.112056 1.094444 2.162679 4.289278 8 H 2.112056 3.405135 2.162679 1.094444 2.479610 9 H 2.810170 1.081372 2.134338 2.799380 3.848044 10 H 1.081371 2.810169 2.799380 2.134337 1.804415 11 C 3.868468 3.311705 3.686920 3.942297 4.573254 12 C 3.311863 3.868252 3.942470 3.686919 3.748691 13 H 4.668495 3.767368 4.432228 4.832249 5.395306 14 H 3.767695 4.668103 4.832377 4.432378 4.007704 15 H 3.950352 2.834491 3.108770 3.654530 4.771037 16 H 2.834325 3.950320 3.654899 3.108748 3.124465 6 7 8 9 10 6 H 0.000000 7 H 2.479611 0.000000 8 H 4.289279 2.369698 0.000000 9 H 1.804416 3.097721 3.858937 0.000000 10 H 3.848042 3.858938 3.097721 2.234684 0.000000 11 C 3.748683 4.359332 4.705937 3.076493 3.526396 12 C 4.573186 4.706478 4.359111 3.525611 3.076992 13 H 4.007381 5.124150 5.677636 3.375045 4.127601 14 H 5.394967 5.678121 5.124200 4.126614 3.375557 15 H 3.124939 3.576369 4.329601 2.960466 3.793039 16 H 4.771237 4.330468 3.576157 3.792364 2.960544 11 12 13 14 15 11 C 0.000000 12 C 1.327418 0.000000 13 H 1.081013 2.125794 0.000000 14 H 2.125794 1.081013 2.524008 0.000000 15 H 1.082600 2.123756 1.805612 3.099653 0.000000 16 H 2.123756 1.082600 3.099653 1.805612 2.514894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773877 2.0954430 1.5625738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7569548542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.716329390035E-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 0.000092696 -0.000000010 -0.000067226 2 6 0.000092250 0.000000206 -0.000067606 3 6 0.000245177 0.000000487 0.000049723 4 6 0.000244379 -0.000000008 0.000049078 5 1 0.000008341 -0.000000034 -0.000005204 6 1 0.000008404 0.000000052 -0.000005154 7 1 0.000032366 -0.000000002 0.000013305 8 1 0.000032106 0.000000063 0.000013091 9 1 -0.000003710 0.000000178 -0.000014542 10 1 -0.000003475 -0.000000182 -0.000014346 11 6 -0.000320099 0.000000858 0.000021423 12 6 -0.000320078 -0.000001500 0.000021462 13 1 -0.000074635 -0.000001079 -0.000062786 14 1 -0.000074633 0.000000909 -0.000062781 15 1 0.000020454 -0.000001208 0.000065778 16 1 0.000020456 0.000001270 0.000065785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320099 RMS 0.000089945 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 = 0.0006264310 Magnitude of analytic gradient = 0.0006231585 Magnitude of difference = 0.0000093295 Angle between gradients (degrees)= 0.8012 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.873041774 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 10.18892 # 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 0.828711 -1.504552 0.635408 2 6 0 0.825511 1.506041 0.635623 3 6 0 1.493271 0.735658 -0.226952 4 6 0 1.494596 -0.732628 -0.227238 5 1 0 0.857537 -2.583848 0.605045 6 1 0 0.852391 2.585399 0.605686 7 1 0 2.105141 1.187068 -1.014195 8 1 0 2.106859 -1.182626 -1.014983 9 1 0 0.203700 1.117449 1.430507 10 1 0 0.206650 -1.117395 1.430792 11 6 0 -2.215971 0.661549 -0.423315 12 6 0 -2.214765 -0.665854 -0.422993 13 1 0 -2.945770 1.259346 0.106200 14 1 0 -2.943476 -1.264719 0.106812 15 1 0 -1.480728 1.255715 -0.952770 16 1 0 -1.478442 -1.258939 -0.952159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010595 0.000000 3 C 2.490752 1.335451 0.000000 4 C 1.335450 2.490752 1.468287 0.000000 5 H 1.080107 4.090129 3.480732 2.127335 0.000000 6 H 4.090128 1.080107 2.127335 3.480732 5.169249 7 H 3.405184 2.112131 1.094490 2.162706 4.289319 8 H 2.112128 3.405185 2.162706 1.094489 2.479661 9 H 2.810287 1.081431 2.134461 2.799521 3.848180 10 H 1.081429 2.810285 2.799520 2.134459 1.804438 11 C 3.883681 3.329434 3.715175 3.968688 4.586565 12 C 3.329620 3.883436 3.968904 3.715123 3.764917 13 H 4.708068 3.816243 4.482223 4.878114 5.429929 14 H 3.816586 4.707656 4.878282 4.482320 4.054139 15 H 3.933814 2.811476 3.105148 3.651364 4.757785 16 H 2.811343 3.933748 3.651770 3.105071 3.104363 6 7 8 9 10 6 H 0.000000 7 H 2.479662 0.000000 8 H 4.289320 2.369695 0.000000 9 H 1.804441 3.097885 3.859116 0.000000 10 H 3.848176 3.859116 3.097881 2.234846 0.000000 11 C 3.764955 4.392871 4.736867 3.082095 3.531494 12 C 4.586532 4.737554 4.392486 3.530524 3.082800 13 H 4.053879 5.174187 5.722703 3.419516 4.164276 14 H 5.429631 5.723325 5.174074 4.163125 3.420223 15 H 3.104882 3.587052 4.338220 2.921716 3.763013 16 H 4.758004 4.339224 3.586663 3.762170 2.921990 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.081829 2.126219 0.000000 14 H 2.126219 1.081829 2.524066 0.000000 15 H 1.083484 2.124123 1.807700 3.100796 0.000000 16 H 2.124123 1.083484 3.100796 1.807700 2.514655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889184 2.0697124 1.5465576 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6060896878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000407 0.000000 -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) = 0.715725496526E-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=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-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=1.51D-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 0.000106879 0.000021816 -0.000074659 2 6 0.000106549 -0.000022084 -0.000075380 3 6 0.000213127 0.000019634 0.000062818 4 6 0.000212397 -0.000018638 0.000061650 5 1 0.000008317 0.000001344 -0.000004577 6 1 0.000008359 -0.000001373 -0.000004461 7 1 0.000018351 -0.000003644 0.000026060 8 1 0.000018429 0.000003448 0.000025258 9 1 0.000009287 0.000002846 -0.000025613 10 1 0.000009156 -0.000002650 -0.000024835 11 6 -0.000306494 0.000272649 0.000020116 12 6 -0.000305846 -0.000273259 0.000020309 13 1 0.000260753 -0.000186948 -0.000297166 14 1 0.000260373 0.000187204 -0.000297200 15 1 -0.000309632 -0.000180681 0.000293839 16 1 -0.000310005 0.000180338 0.000293840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310005 RMS 0.000163759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587991343 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 0.828650 -1.504553 0.635502 2 6 0 0.825452 1.506042 0.635718 3 6 0 1.492755 0.735658 -0.227167 4 6 0 1.494082 -0.732629 -0.227452 5 1 0 0.857443 -2.583850 0.605110 6 1 0 0.852295 2.585401 0.605750 7 1 0 2.104188 1.187069 -1.014709 8 1 0 2.105915 -1.182628 -1.015491 9 1 0 0.204114 1.117454 1.430936 10 1 0 0.207056 -1.117399 1.431217 11 6 0 -2.215430 0.661550 -0.423206 12 6 0 -2.214224 -0.665854 -0.422884 13 1 0 -2.946068 1.259332 0.103509 14 1 0 -2.943774 -1.264707 0.104121 15 1 0 -1.479376 1.255706 -0.949920 16 1 0 -1.477090 -1.258926 -0.949309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010597 0.000000 3 C 2.490739 1.335424 0.000000 4 C 1.335424 2.490739 1.468288 0.000000 5 H 1.080108 4.090132 3.480724 2.127320 0.000000 6 H 4.090131 1.080108 2.127320 3.480724 5.169254 7 H 3.405146 2.112065 1.094461 2.162693 4.289291 8 H 2.112065 3.405147 2.162693 1.094461 2.479608 9 H 2.810281 1.081403 2.134401 2.799478 3.848178 10 H 1.081402 2.810280 2.799478 2.134401 1.804421 11 C 3.883207 3.328882 3.714103 3.967687 4.586132 12 C 3.329066 3.882963 3.967900 3.714053 3.764388 13 H 4.708564 3.816867 4.481822 4.877743 5.430317 14 H 3.817208 4.708154 4.877910 4.481921 4.054674 15 H 3.931868 2.808763 3.102642 3.649232 4.756158 16 H 2.808629 3.931801 3.649635 3.102569 3.101885 6 7 8 9 10 6 H 0.000000 7 H 2.479608 0.000000 8 H 4.289293 2.369698 0.000000 9 H 1.804422 3.097790 3.859045 0.000000 10 H 3.848176 3.859045 3.097790 2.234854 0.000000 11 C 3.764424 4.391486 4.735591 3.082189 3.531569 12 C 4.586097 4.736271 4.391109 3.530609 3.082885 13 H 4.054413 5.173076 5.721701 3.421380 4.165795 14 H 5.430019 5.722316 5.172971 4.164652 3.422077 15 H 3.102400 3.584807 4.336368 2.919201 3.761050 16 H 4.756374 4.337363 3.584428 3.760213 2.919466 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.081019 2.125800 0.000000 14 H 2.125799 1.081019 2.524039 0.000000 15 H 1.082693 2.123714 1.805799 3.099669 0.000000 16 H 2.123714 1.082693 3.099668 1.805799 2.514634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890411 2.0706765 1.5470780 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6193745501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.715709988022E-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 0.000098987 -0.000000005 -0.000053923 2 6 0.000098424 0.000000200 -0.000054381 3 6 0.000227117 0.000000449 0.000046005 4 6 0.000226107 -0.000000004 0.000045170 5 1 0.000008703 -0.000000031 -0.000004239 6 1 0.000008783 0.000000049 -0.000004172 7 1 0.000028935 0.000000005 0.000011639 8 1 0.000028606 0.000000050 0.000011364 9 1 -0.000001249 0.000000175 -0.000012046 10 1 -0.000000953 -0.000000177 -0.000011800 11 6 -0.000309431 0.000000961 0.000011752 12 6 -0.000309340 -0.000001569 0.000011883 13 1 -0.000064912 -0.000001121 -0.000057767 14 1 -0.000064899 0.000000970 -0.000057747 15 1 0.000012553 -0.000001176 0.000059120 16 1 0.000012568 0.000001223 0.000059143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309431 RMS 0.000085238 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 = 0.0005933331 Magnitude of analytic gradient = 0.0005905438 Magnitude of difference = 0.0000087815 Angle between gradients (degrees)= 0.8060 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.869060405 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.44994 # 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 0.834160 -1.504554 0.632879 2 6 0 0.830925 1.506053 0.633067 3 6 0 1.504932 0.735675 -0.224620 4 6 0 1.506195 -0.732623 -0.224959 5 1 0 0.863198 -2.583866 0.602666 6 1 0 0.858110 2.585428 0.603357 7 1 0 2.122531 1.187089 -1.007390 8 1 0 2.124006 -1.182613 -1.008378 9 1 0 0.203593 1.117534 1.423662 10 1 0 0.206761 -1.117480 1.424126 11 6 0 -2.232214 0.661527 -0.422922 12 6 0 -2.231001 -0.665864 -0.422589 13 1 0 -2.984967 1.259308 0.073282 14 1 0 -2.982658 -1.264770 0.073915 15 1 0 -1.474246 1.255621 -0.919383 16 1 0 -1.471945 -1.258818 -0.918750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010608 0.000000 3 C 2.490756 1.335438 0.000000 4 C 1.335437 2.490756 1.468299 0.000000 5 H 1.080126 4.090160 3.480745 2.127325 0.000000 6 H 4.090158 1.080126 2.127325 3.480745 5.169297 7 H 3.405190 2.112127 1.094500 2.162721 4.289325 8 H 2.112124 3.405191 2.162720 1.094499 2.479639 9 H 2.810391 1.081450 2.134510 2.799607 3.848309 10 H 1.081447 2.810388 2.799607 2.134507 1.804437 11 C 3.899907 3.348307 3.743139 3.994815 4.600651 12 C 3.348525 3.899618 3.995084 3.743012 3.782056 13 H 4.747400 3.864618 4.530136 4.922120 5.464303 14 H 3.864976 4.746950 4.922334 4.530155 4.100025 15 H 3.918778 2.790454 3.102990 3.649434 4.745729 16 H 2.790351 3.918655 3.649879 3.102828 3.085993 6 7 8 9 10 6 H 0.000000 7 H 2.479641 0.000000 8 H 4.289326 2.369703 0.000000 9 H 1.804440 3.097930 3.859207 0.000000 10 H 3.848304 3.859207 3.097925 2.235017 0.000000 11 C 3.782162 4.425113 4.766578 3.090465 3.539075 12 C 4.600659 4.767458 4.424507 3.537852 3.091439 13 H 4.099855 5.221073 5.764943 3.465622 4.202502 14 H 5.464050 5.765743 5.220740 4.201117 3.466578 15 H 3.086586 3.598506 4.347450 2.885147 3.734893 16 H 4.745966 4.348629 3.597874 3.733815 2.885671 11 12 13 14 15 11 C 0.000000 12 C 1.327391 0.000000 13 H 1.081756 2.126179 0.000000 14 H 2.126178 1.081755 2.524079 0.000000 15 H 1.083484 2.124049 1.807671 3.100696 0.000000 16 H 2.124049 1.083484 3.100697 1.807671 2.514440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997143 2.0440717 1.5306796 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4582852975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000409 0.000000 -0.000056 Rot= 1.000000 -0.000001 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156565794E-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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-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 0.000109447 0.000017577 -0.000057811 2 6 0.000109006 -0.000017980 -0.000058694 3 6 0.000195576 0.000015971 0.000055235 4 6 0.000194616 -0.000014866 0.000053730 5 1 0.000008578 0.000001096 -0.000003619 6 1 0.000008631 -0.000001134 -0.000003468 7 1 0.000016713 -0.000002947 0.000021561 8 1 0.000016805 0.000002694 0.000020551 9 1 0.000009462 0.000002238 -0.000020419 10 1 0.000009307 -0.000002007 -0.000019451 11 6 -0.000292976 0.000245343 0.000010005 12 6 -0.000292179 -0.000245915 0.000010266 13 1 0.000246679 -0.000168262 -0.000254033 14 1 0.000246262 0.000168403 -0.000253979 15 1 -0.000292753 -0.000162212 0.000250013 16 1 -0.000293174 0.000162001 0.000250113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293174 RMS 0.000148955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573609084 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 0.834092 -1.504556 0.632953 2 6 0 0.830859 1.506055 0.633142 3 6 0 1.504466 0.735675 -0.224822 4 6 0 1.505731 -0.732624 -0.225159 5 1 0 0.863099 -2.583870 0.602711 6 1 0 0.858008 2.585431 0.603400 7 1 0 2.121680 1.187089 -1.007862 8 1 0 2.123166 -1.182615 -1.008843 9 1 0 0.203946 1.117541 1.424043 10 1 0 0.207104 -1.117486 1.424500 11 6 0 -2.231713 0.661528 -0.422806 12 6 0 -2.230499 -0.665863 -0.422473 13 1 0 -2.985242 1.259295 0.070640 14 1 0 -2.982934 -1.264759 0.071273 15 1 0 -1.472993 1.255616 -0.916567 16 1 0 -1.470691 -1.258810 -0.915933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010613 0.000000 3 C 2.490746 1.335415 0.000000 4 C 1.335416 2.490746 1.468300 0.000000 5 H 1.080127 4.090165 3.480739 2.127312 0.000000 6 H 4.090164 1.080127 2.127312 3.480739 5.169304 7 H 3.405159 2.112073 1.094477 2.162710 4.289301 8 H 2.112073 3.405161 2.162711 1.094477 2.479595 9 H 2.810391 1.081428 2.134462 2.799575 3.848313 10 H 1.081426 2.810389 2.799575 2.134461 1.804424 11 C 3.899449 3.347775 3.742155 3.993896 4.600234 12 C 3.347991 3.899162 3.994163 3.742032 3.781547 13 H 4.747881 3.865220 4.529785 4.921796 5.464681 14 H 3.865575 4.747433 4.922008 4.529807 4.100542 15 H 3.916912 2.787840 3.100663 3.647457 4.744174 16 H 2.787735 3.916790 3.647899 3.100505 3.083608 6 7 8 9 10 6 H 0.000000 7 H 2.479595 0.000000 8 H 4.289303 2.369705 0.000000 9 H 1.804426 3.097854 3.859152 0.000000 10 H 3.848309 3.859152 3.097853 2.235029 0.000000 11 C 3.781650 4.423859 4.765425 3.090507 3.539104 12 C 4.600240 4.766295 4.423264 3.537891 3.091469 13 H 4.100371 5.220060 5.764030 3.467379 4.203938 14 H 5.464427 5.764822 5.219737 4.202564 3.468322 15 H 3.084198 3.596485 4.345785 2.882645 3.732953 16 H 4.744408 4.346953 3.595866 3.731882 2.883158 11 12 13 14 15 11 C 0.000000 12 C 1.327392 0.000000 13 H 1.081027 2.125801 0.000000 14 H 2.125801 1.081027 2.524055 0.000000 15 H 1.082772 2.123682 1.805959 3.099684 0.000000 16 H 2.123682 1.082772 3.099684 1.805959 2.514427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998445 2.0449515 1.5311533 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4705064494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.715144008550E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103890 0.000000048 -0.000040204 2 6 0.000103173 0.000000135 -0.000040757 3 6 0.000207156 0.000000395 0.000041502 4 6 0.000205863 0.000000012 0.000040409 5 1 0.000008967 -0.000000024 -0.000003217 6 1 0.000009069 0.000000039 -0.000003126 7 1 0.000025340 0.000000013 0.000009837 8 1 0.000024920 0.000000035 0.000009481 9 1 0.000001064 0.000000155 -0.000009476 10 1 0.000001443 -0.000000155 -0.000009161 11 6 -0.000295596 0.000000957 0.000002348 12 6 -0.000295396 -0.000001518 0.000002627 13 1 -0.000055771 -0.000001073 -0.000051692 14 1 -0.000055742 0.000000941 -0.000051648 15 1 0.000005794 -0.000001071 0.000051515 16 1 0.000005826 0.000001109 0.000051564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295596 RMS 0.000079944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005559615 Magnitude of analytic gradient = 0.0005538651 Magnitude of difference = 0.0000076868 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 = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854725053 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 = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.71095 # 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 0.840377 -1.504550 0.630866 2 6 0 0.837092 1.506060 0.631018 3 6 0 1.516569 0.735693 -0.222331 4 6 0 1.517742 -0.732618 -0.222745 5 1 0 0.869545 -2.583880 0.600732 6 1 0 0.864540 2.585452 0.601499 7 1 0 2.139170 1.187115 -1.001137 8 1 0 2.140299 -1.182605 -1.002413 9 1 0 0.204980 1.117615 1.417850 10 1 0 0.208459 -1.117562 1.418567 11 6 0 -2.249185 0.661506 -0.422994 12 6 0 -2.247955 -0.665874 -0.422638 13 1 0 -3.022217 1.259264 0.040852 14 1 0 -3.019877 -1.264813 0.041528 15 1 0 -1.471151 1.255551 -0.887413 16 1 0 -1.468816 -1.258724 -0.886733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010612 0.000000 3 C 2.490757 1.335424 0.000000 4 C 1.335423 2.490757 1.468311 0.000000 5 H 1.080144 4.090181 3.480752 2.127309 0.000000 6 H 4.090179 1.080144 2.127309 3.480752 5.169334 7 H 3.405196 2.112123 1.094510 2.162739 4.289328 8 H 2.112119 3.405197 2.162738 1.094508 2.479609 9 H 2.810485 1.081462 2.134555 2.799689 3.848428 10 H 1.081458 2.810481 2.799688 2.134551 1.804433 11 C 3.917629 3.368875 3.771826 4.021619 4.615953 12 C 3.369131 3.917270 4.021959 3.771589 3.800637 13 H 4.786064 3.911965 4.576457 4.964705 5.498093 14 H 3.912334 4.785546 4.964976 4.576359 4.144907 15 H 3.907236 2.774234 3.104683 3.650764 4.736524 16 H 2.774150 3.907021 3.651254 3.104384 3.071893 6 7 8 9 10 6 H 0.000000 7 H 2.479611 0.000000 8 H 4.289329 2.369720 0.000000 9 H 1.804437 3.097971 3.859294 0.000000 10 H 3.848422 3.859293 3.097964 2.235180 0.000000 11 C 3.800847 4.457373 4.796254 3.101558 3.549147 12 C 4.616016 4.797405 4.456448 3.547551 3.102906 13 H 4.144874 5.266010 5.805402 3.511550 4.240833 14 H 5.497891 5.806451 5.265358 4.239095 3.512844 15 H 3.072613 3.612761 4.358945 2.853537 3.710835 16 H 4.736779 4.360365 3.611771 3.709405 2.854398 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.081686 2.126137 0.000000 14 H 2.126135 1.081685 2.524077 0.000000 15 H 1.083472 2.123985 1.807621 3.100599 0.000000 16 H 2.123986 1.083472 3.100601 1.807621 2.514277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094962 2.0176316 1.5144687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2996174878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000407 0.000000 -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) = 0.714642042330E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-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=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 0.000109052 0.000013303 -0.000041894 2 6 0.000108443 -0.000013889 -0.000042993 3 6 0.000176761 0.000012302 0.000047072 4 6 0.000175472 -0.000011058 0.000045105 5 1 0.000008606 0.000000848 -0.000002715 6 1 0.000008678 -0.000000897 -0.000002515 7 1 0.000015109 -0.000002279 0.000017159 8 1 0.000015203 0.000001958 0.000015878 9 1 0.000009249 0.000001680 -0.000015580 10 1 0.000009081 -0.000001408 -0.000014365 11 6 -0.000275008 0.000218714 0.000001303 12 6 -0.000273953 -0.000219223 0.000001679 13 1 0.000229388 -0.000149934 -0.000214584 14 1 0.000228879 0.000149883 -0.000214406 15 1 -0.000272218 -0.000144364 0.000210311 16 1 -0.000272743 0.000144364 0.000210545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275008 RMS 0.000134107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543664906 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 0.840305 -1.504554 0.630923 2 6 0 0.837022 1.506063 0.631075 3 6 0 1.516157 0.735693 -0.222516 4 6 0 1.517334 -0.732618 -0.222928 5 1 0 0.869446 -2.583884 0.600759 6 1 0 0.864438 2.585456 0.601524 7 1 0 2.138428 1.187114 -1.001561 8 1 0 2.139571 -1.182606 -1.002828 9 1 0 0.205274 1.117623 1.418180 10 1 0 0.208740 -1.117570 1.418888 11 6 0 -2.248732 0.661507 -0.422877 12 6 0 -2.247502 -0.665874 -0.422521 13 1 0 -3.022458 1.259252 0.038305 14 1 0 -3.020120 -1.264804 0.038981 15 1 0 -1.470025 1.255550 -0.884685 16 1 0 -1.467691 -1.258718 -0.884004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010618 0.000000 3 C 2.490751 1.335407 0.000000 4 C 1.335407 2.490751 1.468312 0.000000 5 H 1.080145 4.090188 3.480748 2.127299 0.000000 6 H 4.090186 1.080145 2.127299 3.480748 5.169342 7 H 3.405173 2.112081 1.094492 2.162730 4.289309 8 H 2.112081 3.405175 2.162731 1.094492 2.479575 9 H 2.810489 1.081446 2.134518 2.799666 3.848436 10 H 1.081444 2.810487 2.799666 2.134518 1.804424 11 C 3.917200 3.368378 3.770946 4.020798 4.615564 12 C 3.368631 3.916844 4.021134 3.770713 3.800162 13 H 4.786518 3.912529 4.576152 4.964423 5.498452 14 H 3.912895 4.786003 4.964693 4.576057 4.145394 15 H 3.905491 2.771778 3.102580 3.648979 4.735074 16 H 2.771693 3.905277 3.649464 3.102285 3.069657 6 7 8 9 10 6 H 0.000000 7 H 2.479574 0.000000 8 H 4.289312 2.369721 0.000000 9 H 1.804427 3.097912 3.859254 0.000000 10 H 3.848431 3.859254 3.097911 2.235196 0.000000 11 C 3.800368 4.456266 4.795237 3.101560 3.549138 12 C 4.615623 4.796377 4.455354 3.547556 3.102893 13 H 4.145358 5.265099 5.804582 3.513171 4.242162 14 H 5.498249 5.805621 5.264459 4.240438 3.514450 15 H 3.070372 3.610994 4.357493 2.851111 3.708962 16 H 4.735324 4.358900 3.610021 3.707541 2.851957 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.081036 2.125800 0.000000 14 H 2.125800 1.081036 2.524056 0.000000 15 H 1.082838 2.123660 1.806093 3.099699 0.000000 16 H 2.123660 1.082838 3.099698 1.806094 2.514269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096298 2.0184133 1.5148885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3106308974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.714631985558E-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 0.000105754 0.000000108 -0.000027688 2 6 0.000104815 0.000000044 -0.000028370 3 6 0.000185803 0.000000340 0.000036443 4 6 0.000184114 0.000000025 0.000034990 5 1 0.000008993 -0.000000015 -0.000002278 6 1 0.000009126 0.000000028 -0.000002153 7 1 0.000021787 0.000000021 0.000008065 8 1 0.000021238 0.000000023 0.000007596 9 1 0.000002937 0.000000127 -0.000007106 10 1 0.000003432 -0.000000129 -0.000006697 11 6 -0.000277379 0.000000898 -0.000005345 12 6 -0.000277021 -0.000001390 -0.000004844 13 1 -0.000047656 -0.000000976 -0.000045654 14 1 -0.000047600 0.000000859 -0.000045574 15 1 0.000000800 -0.000000937 0.000044265 16 1 0.000000858 0.000000971 0.000044351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277379 RMS 0.000073939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005137327 Magnitude of analytic gradient = 0.0005122665 Magnitude of difference = 0.0000065054 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 = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.848078768 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97200 # 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 0.847305 -1.504542 0.629381 2 6 0 0.843946 1.506060 0.629481 3 6 0 1.528099 0.735710 -0.220119 4 6 0 1.529140 -0.732613 -0.220646 5 1 0 0.876519 -2.583888 0.599249 6 1 0 0.871635 2.585468 0.600133 7 1 0 2.154983 1.187144 -0.995488 8 1 0 2.155600 -1.182601 -0.997195 9 1 0 0.207780 1.117688 1.413084 10 1 0 0.211721 -1.117639 1.414176 11 6 0 -2.266743 0.661487 -0.423507 12 6 0 -2.265482 -0.665884 -0.423108 13 1 0 -3.057761 1.259215 0.008858 14 1 0 -3.055364 -1.264850 0.009616 15 1 0 -1.470917 1.255503 -0.856748 16 1 0 -1.468521 -1.258649 -0.855982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010605 0.000000 3 C 2.490755 1.335411 0.000000 4 C 1.335411 2.490756 1.468323 0.000000 5 H 1.080162 4.090190 3.480755 2.127290 0.000000 6 H 4.090187 1.080161 2.127290 3.480754 5.169359 7 H 3.405202 2.112119 1.094520 2.162759 4.289329 8 H 2.112115 3.405203 2.162758 1.094517 2.479574 9 H 2.810565 1.081469 2.134596 2.799765 3.848533 10 H 1.081463 2.810561 2.799763 2.134591 1.804425 11 C 3.936693 3.390940 3.801013 4.048875 4.632341 12 C 3.391242 3.936221 4.049312 3.800605 3.820487 13 H 4.824204 3.958463 4.621320 5.005968 5.531416 14 H 3.958837 4.823567 5.006311 4.621036 4.188941 15 H 3.898793 2.762290 3.109594 3.654801 4.729832 16 H 2.762212 3.898425 3.655341 3.109073 3.061563 6 7 8 9 10 6 H 0.000000 7 H 2.479576 0.000000 8 H 4.289331 2.369746 0.000000 9 H 1.804431 3.098006 3.859375 0.000000 10 H 3.848526 3.859374 3.097998 2.235331 0.000000 11 C 3.820858 4.489447 4.825650 3.115197 3.561622 12 C 4.632474 4.827198 4.488044 3.559461 3.117087 13 H 4.189118 5.309106 5.844120 3.557477 4.279470 14 H 5.531273 5.845531 5.307973 4.277187 3.559256 15 H 3.062492 3.629197 4.372150 2.826510 3.690551 16 H 4.730099 4.373917 3.627668 3.688580 2.827846 11 12 13 14 15 11 C 0.000000 12 C 1.327372 0.000000 13 H 1.081632 2.126102 0.000000 14 H 2.126099 1.081630 2.524067 0.000000 15 H 1.083463 2.123937 1.807585 3.100523 0.000000 16 H 2.123939 1.083465 3.100527 1.807586 2.514153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182240 1.9906779 1.4980733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1318689332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000401 0.000000 -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) = 0.714180898707E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=2.86D-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=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105503 0.000009378 -0.000028110 2 6 0.000104628 -0.000010219 -0.000029524 3 6 0.000157137 0.000009018 0.000038985 4 6 0.000155354 -0.000007587 0.000036353 5 1 0.000008365 0.000000617 -0.000001945 6 1 0.000008464 -0.000000681 -0.000001676 7 1 0.000013488 -0.000001708 0.000013236 8 1 0.000013559 0.000001300 0.000011582 9 1 0.000008742 0.000001217 -0.000011439 10 1 0.000008584 -0.000000895 -0.000009888 11 6 -0.000252905 0.000197352 -0.000005125 12 6 -0.000251420 -0.000197769 -0.000004569 13 1 0.000215362 -0.000135222 -0.000182614 14 1 0.000214671 0.000134876 -0.000182261 15 1 -0.000254405 -0.000130092 0.000178289 16 1 -0.000255127 0.000130412 0.000178708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255127 RMS 0.000121209 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 = 0.580083427 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 0.847231 -1.504547 0.629425 2 6 0 0.843876 1.506064 0.629527 3 6 0 1.527731 0.735710 -0.220289 4 6 0 1.528777 -0.732613 -0.220813 5 1 0 0.876422 -2.583893 0.599265 6 1 0 0.871533 2.585473 0.600146 7 1 0 2.154326 1.187143 -0.995873 8 1 0 2.154963 -1.182601 -0.997568 9 1 0 0.208030 1.117698 1.413376 10 1 0 0.211952 -1.117648 1.414456 11 6 0 -2.266330 0.661488 -0.423393 12 6 0 -2.265070 -0.665884 -0.422994 13 1 0 -3.057957 1.259204 0.006402 14 1 0 -3.055561 -1.264844 0.007160 15 1 0 -1.469915 1.255505 -0.854112 16 1 0 -1.467520 -1.258644 -0.853345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010613 0.000000 3 C 2.490752 1.335399 0.000000 4 C 1.335399 2.490752 1.468324 0.000000 5 H 1.080163 4.090199 3.480753 2.127283 0.000000 6 H 4.090197 1.080162 2.127282 3.480753 5.169369 7 H 3.405186 2.112088 1.094507 2.162752 4.289315 8 H 2.112088 3.405188 2.162753 1.094507 2.479549 9 H 2.810574 1.081457 2.134570 2.799750 3.848546 10 H 1.081454 2.810571 2.799750 2.134569 1.804420 11 C 3.936292 3.390476 3.800218 4.048135 4.631978 12 C 3.390775 3.935823 4.048567 3.799816 3.820045 13 H 4.824621 3.958980 4.621036 5.005706 5.531747 14 H 3.959350 4.823989 5.006047 4.620757 4.189387 15 H 3.897170 2.759998 3.107700 3.653195 4.728486 16 H 2.759918 3.896803 3.653729 3.107186 3.059481 6 7 8 9 10 6 H 0.000000 7 H 2.479548 0.000000 8 H 4.289319 2.369745 0.000000 9 H 1.804424 3.097963 3.859349 0.000000 10 H 3.848539 3.859348 3.097961 2.235350 0.000000 11 C 3.820411 4.488457 4.824746 3.115173 3.561586 12 C 4.632107 4.826278 4.487072 3.559444 3.117042 13 H 4.189561 5.308262 5.843364 3.558971 4.280695 14 H 5.531604 5.844761 5.307145 4.278431 3.560728 15 H 3.060402 3.627656 4.370890 2.824180 3.688758 16 H 4.728746 4.372637 3.626150 3.686800 2.825496 11 12 13 14 15 11 C 0.000000 12 C 1.327372 0.000000 13 H 1.081046 2.125797 0.000000 14 H 2.125797 1.081046 2.524049 0.000000 15 H 1.082891 2.123645 1.806205 3.099713 0.000000 16 H 2.123644 1.082891 3.099712 1.806206 2.514150 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183535 1.9913763 1.4984485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1418416077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.714172599096E-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 0.000104237 0.000000136 -0.000017130 2 6 0.000102953 -0.000000042 -0.000018010 3 6 0.000163832 0.000000286 0.000031166 4 6 0.000161559 0.000000033 0.000029183 5 1 0.000008747 -0.000000009 -0.000001493 6 1 0.000008923 0.000000017 -0.000001318 7 1 0.000018428 0.000000026 0.000006439 8 1 0.000017687 0.000000014 0.000005803 9 1 0.000004262 0.000000101 -0.000005080 10 1 0.000004931 -0.000000108 -0.000004530 11 6 -0.000255099 0.000000860 -0.000010825 12 6 -0.000254519 -0.000001250 -0.000010001 13 1 -0.000040579 -0.000000887 -0.000040295 14 1 -0.000040489 0.000000780 -0.000040164 15 1 -0.000002486 -0.000000821 0.000038057 16 1 -0.000002390 0.000000863 0.000038197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255099 RMS 0.000067290 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 = 0.0004672347 Magnitude of analytic gradient = 0.0004662015 Magnitude of difference = 0.0000056006 Angle between gradients (degrees)= 0.6757 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860409289 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 11.23312 # 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 0.854867 -1.504533 0.628415 2 6 0 0.851392 1.506055 0.628437 3 6 0 1.539444 0.735727 -0.218010 4 6 0 1.540281 -0.732608 -0.218716 5 1 0 0.884024 -2.583894 0.598193 6 1 0 0.879326 2.585477 0.599264 7 1 0 2.169934 1.187178 -0.990453 8 1 0 2.169757 -1.182598 -0.992833 9 1 0 0.211849 1.117752 1.409324 10 1 0 0.216509 -1.117715 1.410996 11 6 0 -2.284720 0.661472 -0.424417 12 6 0 -2.283404 -0.665892 -0.423940 13 1 0 -3.091868 1.259162 -0.022999 14 1 0 -3.089366 -1.264888 -0.022093 15 1 0 -1.472949 1.255478 -0.827010 16 1 0 -1.470445 -1.258580 -0.826087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010589 0.000000 3 C 2.490751 1.335400 0.000000 4 C 1.335399 2.490752 1.468335 0.000000 5 H 1.080178 4.090191 3.480754 2.127269 0.000000 6 H 4.090187 1.080178 2.127268 3.480753 5.169374 7 H 3.405208 2.112118 1.094530 2.162781 4.289330 8 H 2.112113 3.405210 2.162780 1.094527 2.479537 9 H 2.810635 1.081470 2.134635 2.799835 3.848628 10 H 1.081463 2.810630 2.799832 2.134629 1.804413 11 C 3.956898 3.414237 3.830449 4.076322 4.649632 12 C 3.414603 3.956235 4.076899 3.829769 3.841366 13 H 4.862003 4.004325 4.664875 5.046014 5.564412 14 H 4.004693 4.861161 5.046457 4.664292 4.232300 15 H 3.892897 2.753847 3.116975 3.660883 4.725178 16 H 2.753751 3.892270 3.661482 3.116090 3.054269 6 7 8 9 10 6 H 0.000000 7 H 2.479539 0.000000 8 H 4.289333 2.369778 0.000000 9 H 1.804422 3.098039 3.859452 0.000000 10 H 3.848619 3.859451 3.098028 2.235473 0.000000 11 C 3.841992 4.521140 4.854488 3.131079 3.576365 12 C 4.649861 4.856648 4.518989 3.573309 3.133799 13 H 4.232812 5.350487 5.881111 3.603622 4.318708 14 H 5.564343 5.883077 5.348596 4.315548 3.606135 15 H 3.055545 3.647187 4.386458 2.803338 3.673552 16 H 4.725444 4.388748 3.644811 3.670713 2.805387 11 12 13 14 15 11 C 0.000000 12 C 1.327365 0.000000 13 H 1.081600 2.126077 0.000000 14 H 2.126073 1.081597 2.524052 0.000000 15 H 1.083465 2.123904 1.807580 3.100475 0.000000 16 H 2.123907 1.083468 3.100482 1.807582 2.514060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259189 1.9635289 1.4816536 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9574787426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000001 0.000199 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) = 0.713771238420E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099369 0.000005947 -0.000016707 2 6 0.000098050 -0.000007149 -0.000018608 3 6 0.000137311 0.000006283 0.000031445 4 6 0.000134740 -0.000004591 0.000027799 5 1 0.000007884 0.000000414 -0.000001333 6 1 0.000008031 -0.000000497 -0.000000963 7 1 0.000011853 -0.000001261 0.000009959 8 1 0.000011841 0.000000741 0.000007771 9 1 0.000008032 0.000000859 -0.000008103 10 1 0.000007939 -0.000000475 -0.000006073 11 6 -0.000227893 0.000182977 -0.000009308 12 6 -0.000225682 -0.000183263 -0.000008467 13 1 0.000207941 -0.000125395 -0.000158497 14 1 0.000206912 0.000124579 -0.000157889 15 1 -0.000242621 -0.000120412 0.000154141 16 1 -0.000243707 0.000121243 0.000154834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243707 RMS 0.000111099 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575373311 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 0.854790 -1.504538 0.628452 2 6 0 0.851319 1.506059 0.628476 3 6 0 1.539100 0.735726 -0.218172 4 6 0 1.539945 -0.732608 -0.218873 5 1 0 0.883928 -2.583900 0.598203 6 1 0 0.879223 2.585483 0.599270 7 1 0 2.169324 1.187177 -0.990821 8 1 0 2.169176 -1.182598 -0.993181 9 1 0 0.212072 1.117763 1.409597 10 1 0 0.216704 -1.117726 1.411250 11 6 0 -2.284328 0.661473 -0.424304 12 6 0 -2.283013 -0.665892 -0.423827 13 1 0 -3.092012 1.259151 -0.025417 14 1 0 -3.089511 -1.264883 -0.024510 15 1 0 -1.472039 1.255482 -0.824411 16 1 0 -1.469536 -1.258576 -0.823487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010599 0.000000 3 C 2.490750 1.335391 0.000000 4 C 1.335392 2.490751 1.468335 0.000000 5 H 1.080179 4.090202 3.480753 2.127264 0.000000 6 H 4.090198 1.080179 2.127263 3.480753 5.169385 7 H 3.405198 2.112095 1.094521 2.162775 4.289320 8 H 2.112095 3.405202 2.162777 1.094521 2.479519 9 H 2.810647 1.081462 2.134617 2.799828 3.848644 10 H 1.081458 2.810644 2.799827 2.134615 1.804411 11 C 3.956508 3.413789 3.829700 4.075626 4.649280 12 C 3.414150 3.955850 4.076196 3.829029 3.840939 13 H 4.862383 4.004797 4.664582 5.045746 5.564714 14 H 4.005160 4.861549 5.046186 4.664007 4.232706 15 H 3.891356 2.751665 3.115225 3.659402 4.723903 16 H 2.751565 3.890729 3.659991 3.114349 3.052291 6 7 8 9 10 6 H 0.000000 7 H 2.479518 0.000000 8 H 4.289325 2.369776 0.000000 9 H 1.804417 3.098009 3.859438 0.000000 10 H 3.848636 3.859436 3.098006 2.235494 0.000000 11 C 3.841558 4.520212 4.853649 3.131039 3.576306 12 C 4.649505 4.855785 4.518089 3.573278 3.133727 13 H 4.233213 5.349658 5.880374 3.605028 4.319856 14 H 5.564645 5.882321 5.347793 4.316726 3.607509 15 H 3.053555 3.645803 4.385335 2.801068 3.671804 16 H 4.724160 4.387597 3.643459 3.668986 2.803086 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.081057 2.125794 0.000000 14 H 2.125794 1.081057 2.524036 0.000000 15 H 1.082934 2.123635 1.806300 3.099726 0.000000 16 H 2.123634 1.082935 3.099725 1.806301 2.514059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260393 1.9641779 1.4820038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9667874821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 1\EX1_TS_OPT_IRC_2.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) = 0.713763992806E-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 0.000099927 0.000000113 -0.000008525 2 6 0.000098080 -0.000000117 -0.000009733 3 6 0.000142008 0.000000237 0.000026006 4 6 0.000138815 0.000000031 0.000023190 5 1 0.000008265 -0.000000007 -0.000000875 6 1 0.000008507 0.000000008 -0.000000624 7 1 0.000015350 0.000000028 0.000005019 8 1 0.000014309 0.000000010 0.000004123 9 1 0.000005064 0.000000077 -0.000003428 10 1 0.000006008 -0.000000097 -0.000002657 11 6 -0.000229960 0.000000907 -0.000014331 12 6 -0.000229044 -0.000001151 -0.000013023 13 1 -0.000034333 -0.000000850 -0.000035767 14 1 -0.000034187 0.000000745 -0.000035556 15 1 -0.000004480 -0.000000756 0.000032980 16 1 -0.000004329 0.000000821 0.000033201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229960 RMS 0.000060203 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 = 0.0004178894 Magnitude of analytic gradient = 0.0004170967 Magnitude of difference = 0.0000051527 Angle between gradients (degrees)= 0.6987 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867885768 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 11.49428 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 -11.49428 2 -0.04144 -11.23312 3 -0.04140 -10.97200 4 -0.04135 -10.71095 5 -0.04129 -10.44994 6 -0.04123 -10.18892 7 -0.04116 -9.92783 8 -0.04109 -9.66667 9 -0.04102 -9.40544 10 -0.04094 -9.14420 11 -0.04086 -8.88298 12 -0.04078 -8.62181 13 -0.04069 -8.36068 14 -0.04060 -8.09956 15 -0.04049 -7.83842 16 -0.04037 -7.57724 17 -0.04024 -7.31602 18 -0.04008 -7.05478 19 -0.03989 -6.79350 20 -0.03967 -6.53221 21 -0.03941 -6.27091 22 -0.03910 -6.00961 23 -0.03874 -5.74830 24 -0.03832 -5.48699 25 -0.03782 -5.22568 26 -0.03725 -4.96437 27 -0.03657 -4.70307 28 -0.03578 -4.44176 29 -0.03487 -4.18045 30 -0.03382 -3.91913 31 -0.03261 -3.65781 32 -0.03123 -3.39649 33 -0.02966 -3.13517 34 -0.02788 -2.87384 35 -0.02590 -2.61252 36 -0.02369 -2.35119 37 -0.02125 -2.08988 38 -0.01858 -1.82857 39 -0.01570 -1.56727 40 -0.01264 -1.30600 41 -0.00946 -1.04475 42 -0.00628 -0.78353 43 -0.00332 -0.52234 44 -0.00099 -0.26116 45 0.00000 0.00000 46 -0.00131 0.26130 47 -0.00557 0.52258 48 -0.01249 0.78387 49 -0.02126 1.04515 50 -0.03114 1.30642 51 -0.04159 1.56770 52 -0.05222 1.82899 53 -0.06274 2.09028 54 -0.07290 2.35158 55 -0.08244 2.61288 56 -0.09109 2.87418 57 -0.09859 3.13547 58 -0.10461 3.39671 59 -0.10886 3.65766 60 -0.11120 3.91558 61 -0.11225 4.16597 62 -0.11300 4.42662 63 -0.11358 4.68791 64 -0.11401 4.94923 65 -0.11432 5.21057 66 -0.11452 5.47192 67 -0.11462 5.73329 -------------------------------------------------------------------------- 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 0.854790 -1.504538 0.628452 2 6 0 0.851319 1.506059 0.628476 3 6 0 1.539100 0.735726 -0.218172 4 6 0 1.539945 -0.732608 -0.218873 5 1 0 0.883928 -2.583900 0.598203 6 1 0 0.879223 2.585483 0.599270 7 1 0 2.169324 1.187177 -0.990821 8 1 0 2.169176 -1.182598 -0.993181 9 1 0 0.212072 1.117763 1.409597 10 1 0 0.216704 -1.117726 1.411250 11 6 0 -2.284328 0.661473 -0.424304 12 6 0 -2.283013 -0.665892 -0.423827 13 1 0 -3.092012 1.259151 -0.025417 14 1 0 -3.089511 -1.264883 -0.024510 15 1 0 -1.472039 1.255482 -0.824411 16 1 0 -1.469536 -1.258576 -0.823487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.010599 0.000000 3 C 2.490750 1.335391 0.000000 4 C 1.335392 2.490751 1.468335 0.000000 5 H 1.080179 4.090202 3.480753 2.127264 0.000000 6 H 4.090198 1.080179 2.127263 3.480753 5.169385 7 H 3.405198 2.112095 1.094521 2.162775 4.289320 8 H 2.112095 3.405202 2.162777 1.094521 2.479519 9 H 2.810647 1.081462 2.134617 2.799828 3.848644 10 H 1.081458 2.810644 2.799827 2.134615 1.804411 11 C 3.956508 3.413789 3.829700 4.075626 4.649280 12 C 3.414150 3.955850 4.076196 3.829029 3.840939 13 H 4.862383 4.004797 4.664582 5.045746 5.564714 14 H 4.005160 4.861549 5.046186 4.664007 4.232706 15 H 3.891356 2.751665 3.115225 3.659402 4.723903 16 H 2.751565 3.890729 3.659991 3.114349 3.052291 6 7 8 9 10 6 H 0.000000 7 H 2.479518 0.000000 8 H 4.289325 2.369776 0.000000 9 H 1.804417 3.098009 3.859438 0.000000 10 H 3.848636 3.859436 3.098006 2.235494 0.000000 11 C 3.841558 4.520212 4.853649 3.131039 3.576306 12 C 4.649505 4.855785 4.518089 3.573278 3.133727 13 H 4.233213 5.349658 5.880374 3.605028 4.319856 14 H 5.564645 5.882321 5.347793 4.316726 3.607509 15 H 3.053555 3.645803 4.385335 2.801068 3.671804 16 H 4.724160 4.387597 3.643459 3.668986 2.803086 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.081057 2.125794 0.000000 14 H 2.125794 1.081057 2.524036 0.000000 15 H 1.082934 2.123635 1.806300 3.099726 0.000000 16 H 2.123634 1.082935 3.099725 1.806301 2.514059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260393 1.9641779 1.4820038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 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 -0.03669 -0.47502 0.36556 -0.00407 2 1PX 0.06537 -0.02040 -0.06607 -0.08783 -0.02681 3 1PY 0.11128 -0.01432 -0.01995 -0.09104 -0.00648 4 1PZ -0.08310 0.01210 0.08271 0.10786 0.01289 5 2 C 1S 0.36985 -0.03661 0.47503 0.36557 0.00412 6 1PX 0.06568 -0.02045 0.06624 -0.08809 0.02687 7 1PY -0.11113 0.01427 -0.01981 0.09083 -0.00638 8 1PZ -0.08305 0.01210 -0.08262 0.10781 -0.01288 9 3 C 1S 0.49951 -0.07295 0.32681 -0.29069 0.03016 10 1PX -0.06119 -0.00090 -0.06824 -0.15429 0.00612 11 1PY -0.05624 0.01112 0.22279 0.22175 0.01843 12 1PZ 0.07396 -0.00767 0.08347 0.18960 0.00147 13 4 C 1S 0.49952 -0.07298 -0.32679 -0.29069 -0.03019 14 1PX -0.06115 -0.00089 0.06774 -0.15379 -0.00616 15 1PY 0.05610 -0.01109 0.22295 -0.22210 0.01835 16 1PZ 0.07411 -0.00771 -0.08345 0.18959 -0.00142 17 5 H 1S 0.12372 -0.01018 -0.21239 0.21837 0.00275 18 6 H 1S 0.12371 -0.01015 0.21239 0.21837 -0.00269 19 7 H 1S 0.17747 -0.02868 0.14405 -0.20639 0.01941 20 8 H 1S 0.17748 -0.02868 -0.14404 -0.20639 -0.01942 21 9 H 1S 0.15105 -0.00528 0.16745 0.23257 -0.01437 22 10 H 1S 0.15105 -0.00537 -0.16745 0.23257 0.01434 23 11 C 1S 0.07334 0.59535 0.01433 -0.02056 -0.44376 24 1PX 0.00919 -0.00141 0.00513 0.01370 0.00152 25 1PY -0.01894 -0.18298 0.01089 0.01314 -0.32416 26 1PZ 0.00007 0.00079 -0.00043 0.00121 -0.00085 27 12 C 1S 0.07334 0.59535 -0.01441 -0.02062 0.44376 28 1PX 0.00916 -0.00177 -0.00514 0.01371 -0.00088 29 1PY 0.01896 0.18298 0.01086 -0.01307 -0.32416 30 1PZ 0.00005 0.00065 0.00044 0.00121 0.00109 31 13 H 1S 0.02616 0.22913 0.00769 -0.01072 -0.31487 32 14 H 1S 0.02616 0.22913 -0.00772 -0.01076 0.31488 33 15 H 1S 0.04037 0.22583 0.01957 0.00585 -0.30988 34 16 H 1S 0.04037 0.22583 -0.01961 0.00581 0.30988 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.23732 0.05450 -0.01200 0.01603 -0.01091 2 1PX -0.20547 0.08859 -0.04055 -0.27894 0.00126 3 1PY -0.13628 -0.36314 -0.02541 -0.11711 0.01133 4 1PZ 0.25495 -0.10591 -0.00077 0.34561 -0.05081 5 2 C 1S -0.23732 0.05450 -0.01206 0.01604 -0.01080 6 1PX 0.20624 0.08824 -0.04056 -0.27988 0.00132 7 1PY -0.13581 0.36334 0.02509 0.11648 -0.01300 8 1PZ -0.25457 -0.10550 -0.00086 0.34506 -0.05072 9 3 C 1S 0.30568 -0.01049 -0.00457 -0.01041 -0.00013 10 1PX 0.08781 0.19403 0.00645 0.19522 -0.03831 11 1PY 0.16480 0.30659 -0.00608 -0.29694 0.02593 12 1PZ -0.10832 -0.23618 -0.05699 -0.23905 -0.00165 13 4 C 1S -0.30567 -0.01049 -0.00468 -0.01040 -0.00033 14 1PX -0.08760 0.19417 0.00639 0.19462 -0.03770 15 1PY 0.16462 -0.30614 0.00618 0.29739 -0.02601 16 1PZ 0.10880 -0.23665 -0.05704 -0.23898 -0.00237 17 5 H 1S 0.19624 0.26262 0.01183 0.08463 -0.01197 18 6 H 1S -0.19625 0.26262 0.01161 0.08465 -0.01315 19 7 H 1S 0.26381 0.26117 0.02703 0.11400 -0.00784 20 8 H 1S -0.26381 0.26118 0.02701 0.11402 -0.00731 21 9 H 1S -0.26025 -0.14080 0.00850 0.27945 -0.02728 22 10 H 1S 0.26026 -0.14080 0.00847 0.27946 -0.02780 23 11 C 1S 0.02865 0.00435 0.00075 -0.00655 -0.00168 24 1PX -0.00694 -0.03103 0.49866 -0.03006 0.00609 25 1PY 0.02047 -0.00086 -0.00535 0.05556 0.61014 26 1PZ 0.00009 0.00623 -0.24613 0.03324 -0.00403 27 12 C 1S -0.02859 0.00430 0.00075 -0.00650 -0.00168 28 1PX 0.00676 -0.03100 0.49866 -0.03001 0.00730 29 1PY 0.02055 0.00085 0.00616 -0.05563 -0.61013 30 1PZ -0.00009 0.00622 -0.24613 0.03329 -0.00360 31 13 H 1S 0.02383 0.01770 -0.30532 0.04285 0.24458 32 14 H 1S -0.02376 0.01764 -0.30532 0.04292 0.24458 33 15 H 1S 0.01249 -0.01483 0.30131 -0.00136 0.24881 34 16 H 1S -0.01257 -0.01483 0.30131 -0.00139 0.24881 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04192 -0.03545 0.00247 -0.00780 -0.00074 2 1PX -0.02241 -0.25104 -0.09596 -0.01894 0.33106 3 1PY 0.49520 0.11165 0.32652 -0.00905 0.02094 4 1PZ 0.02582 0.30193 0.07849 -0.05900 0.27907 5 2 C 1S -0.04197 0.03546 0.00237 0.00781 -0.00024 6 1PX 0.02236 0.24979 -0.09602 0.01759 0.33183 7 1PY 0.49521 0.11219 -0.32662 -0.01184 -0.02107 8 1PZ -0.02509 -0.30271 0.07758 0.05945 0.27823 9 3 C 1S -0.04869 -0.08272 -0.05116 0.00696 -0.00383 10 1PX 0.18354 -0.22341 0.07016 0.03963 0.43309 11 1PY 0.01425 0.00483 0.42058 0.00196 0.02515 12 1PZ -0.22420 0.27567 -0.13528 0.00267 0.34260 13 4 C 1S 0.04869 0.08272 -0.05113 -0.00740 -0.00339 14 1PX -0.18240 0.22038 0.07073 -0.03947 0.43528 15 1PY 0.01372 0.00530 -0.42037 -0.00159 -0.02498 16 1PZ 0.22523 -0.27814 -0.13556 -0.00414 0.33983 17 5 H 1S -0.33670 -0.11975 -0.27384 0.00568 -0.01658 18 6 H 1S 0.33666 0.11972 -0.27380 -0.00799 -0.01645 19 7 H 1S 0.16873 -0.31504 0.23521 0.02238 0.01341 20 8 H 1S -0.16874 0.31506 0.23524 -0.02037 0.01556 21 9 H 1S -0.15321 -0.28755 0.20846 0.02942 0.01140 22 10 H 1S 0.15312 0.28757 0.20861 -0.02761 0.01258 23 11 C 1S 0.00140 0.00413 -0.00352 -0.00233 0.01226 24 1PX -0.00403 -0.03650 0.01188 -0.44926 0.01563 25 1PY 0.00231 0.00280 -0.00468 -0.00216 0.03789 26 1PZ 0.00003 0.01401 0.03575 0.22276 -0.05619 27 12 C 1S -0.00134 -0.00417 -0.00351 0.00228 0.01226 28 1PX 0.00431 0.03632 0.00801 0.44935 0.01639 29 1PY 0.00016 0.00304 0.00472 -0.00133 -0.03790 30 1PZ -0.00028 -0.01400 0.03764 -0.22230 -0.05649 31 13 H 1S 0.00382 0.02947 -0.00049 0.34666 -0.00110 32 14 H 1S -0.00311 -0.02946 0.00249 -0.34665 -0.00163 33 15 H 1S -0.00073 -0.02509 -0.00498 -0.34857 0.02841 34 16 H 1S 0.00177 0.02498 -0.00796 0.34847 0.02893 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S -0.00808 -0.00061 -0.00034 -0.00459 0.00081 2 1PX 0.03133 0.43722 0.43159 -0.00821 -0.32934 3 1PY -0.01775 0.00185 0.00163 -0.00196 -0.00106 4 1PZ -0.00180 0.35398 0.35043 -0.01404 -0.26794 5 2 C 1S -0.00809 0.00074 -0.00046 0.00462 -0.00061 6 1PX 0.03147 -0.43641 0.43075 0.00816 0.32896 7 1PY 0.01785 0.00148 -0.00133 -0.00199 -0.00107 8 1PZ -0.00187 -0.35497 0.35146 0.01407 0.26843 9 3 C 1S 0.00261 0.00005 0.00036 0.00017 0.00122 10 1PX 0.02534 -0.32851 -0.33875 -0.02299 -0.43780 11 1PY -0.01213 0.00026 0.00083 -0.00076 -0.00017 12 1PZ 0.03137 -0.26748 -0.27555 -0.01897 -0.35618 13 4 C 1S 0.00264 -0.00008 0.00030 -0.00018 -0.00126 14 1PX 0.02546 0.32887 -0.33932 0.02304 0.43858 15 1PY 0.01215 0.00046 -0.00097 -0.00074 0.00009 16 1PZ 0.03121 0.26704 -0.27488 0.01893 0.35520 17 5 H 1S 0.01233 0.00017 0.00090 0.00064 -0.00121 18 6 H 1S 0.01238 -0.00023 0.00093 -0.00064 0.00115 19 7 H 1S -0.01036 -0.00045 0.00007 0.00104 -0.00096 20 8 H 1S -0.01022 0.00013 -0.00021 -0.00105 0.00058 21 9 H 1S -0.01805 0.00071 -0.00039 -0.00097 -0.00044 22 10 H 1S -0.01793 -0.00074 -0.00038 0.00095 0.00046 23 11 C 1S 0.00086 -0.01344 0.00671 0.00032 0.00603 24 1PX 0.31451 -0.04048 0.01151 -0.31238 0.02064 25 1PY 0.00207 -0.00934 0.00705 -0.00011 0.00406 26 1PZ 0.63035 0.02646 0.00112 -0.63343 0.02659 27 12 C 1S 0.00085 0.01345 0.00671 -0.00032 -0.00602 28 1PX 0.31448 0.04053 0.01153 0.31237 -0.02063 29 1PY -0.00099 -0.00930 -0.00703 0.00097 0.00399 30 1PZ 0.63037 -0.02644 0.00113 0.63344 -0.02660 31 13 H 1S -0.00093 0.02568 0.00073 0.00059 -0.00279 32 14 H 1S -0.00091 -0.02569 0.00073 -0.00059 0.00278 33 15 H 1S 0.00207 -0.02824 -0.00304 -0.00097 -0.00290 34 16 H 1S 0.00205 0.02825 -0.00304 0.00097 0.00289 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.01078 -0.09655 0.00392 0.13926 0.03083 2 1PX -0.00388 -0.20139 -0.01264 -0.02859 0.07839 3 1PY 0.14219 -0.02443 -0.01081 0.17578 0.03617 4 1PZ 0.00271 0.24738 -0.00077 0.03522 -0.08498 5 2 C 1S 0.01078 -0.09655 0.00392 -0.13915 -0.03077 6 1PX 0.00373 -0.20176 -0.01264 0.02855 -0.07859 7 1PY 0.14218 0.02396 0.01077 0.17555 0.03572 8 1PZ -0.00256 0.24708 -0.00079 -0.03503 0.08479 9 3 C 1S -0.27561 -0.02253 0.00695 0.37238 0.05970 10 1PX 0.01474 -0.25579 -0.00397 0.12680 -0.05834 11 1PY 0.58449 0.01489 0.00372 0.02137 0.03640 12 1PZ -0.01901 0.31400 0.00416 -0.15438 0.07300 13 4 C 1S 0.27561 -0.02255 0.00699 -0.37256 -0.05987 14 1PX -0.01541 -0.25485 -0.00397 -0.12651 0.05826 15 1PY 0.58445 -0.01551 -0.00373 0.02120 0.03664 16 1PZ 0.01957 0.31478 0.00417 0.15447 -0.07311 17 5 H 1S 0.22332 0.08132 -0.00869 0.06347 -0.00044 18 6 H 1S -0.22331 0.08131 -0.00868 -0.06327 0.00064 19 7 H 1S -0.05690 0.40061 0.00011 -0.45725 0.02033 20 8 H 1S 0.05691 0.40065 0.00010 0.45729 -0.02026 21 9 H 1S 0.09147 -0.23750 -0.00123 0.23442 -0.06949 22 10 H 1S -0.09148 -0.23754 -0.00124 -0.23453 0.06940 23 11 C 1S 0.00069 0.00047 -0.01226 -0.00170 -0.05295 24 1PX 0.00024 -0.00229 0.38671 -0.00007 -0.00731 25 1PY 0.00064 -0.00007 -0.01128 0.01910 0.57270 26 1PZ -0.00124 0.00322 -0.19053 -0.00289 0.00420 27 12 C 1S -0.00070 0.00046 -0.01227 0.00167 0.05296 28 1PX -0.00025 -0.00231 0.38669 0.00005 0.00619 29 1PY 0.00064 0.00008 0.01190 0.01912 0.57271 30 1PZ 0.00124 0.00320 -0.19053 0.00286 -0.00462 31 13 H 1S -0.00048 -0.00295 0.40622 -0.00842 -0.26435 32 14 H 1S 0.00048 -0.00294 0.40621 0.00847 0.26437 33 15 H 1S -0.00133 0.00359 -0.38523 -0.01017 -0.25451 34 16 H 1S 0.00133 0.00360 -0.38523 0.01017 0.25449 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23256 0.23402 1 1 C 1S -0.15728 -0.10570 0.43898 -0.19607 0.10553 2 1PX -0.26223 -0.05773 -0.09073 -0.04603 0.20374 3 1PY -0.14587 -0.44948 -0.05210 0.37577 -0.14047 4 1PZ 0.32566 0.07376 0.11187 0.05451 -0.24879 5 2 C 1S 0.15715 -0.10603 0.43878 0.19620 0.10588 6 1PX 0.26305 -0.05875 -0.09107 0.04530 0.20416 7 1PY -0.14469 0.44963 0.05165 0.37575 0.14147 8 1PZ -0.32509 0.07455 0.11174 -0.05364 -0.24835 9 3 C 1S -0.26230 0.25894 -0.05488 0.04526 -0.29538 10 1PX 0.20399 -0.09916 0.08371 -0.08064 -0.06549 11 1PY -0.14836 0.16009 -0.06663 -0.23874 -0.23827 12 1PZ -0.25195 0.12203 -0.10317 0.09803 0.07920 13 4 C 1S 0.26267 0.25833 -0.05484 -0.04483 -0.29541 14 1PX -0.20356 -0.09843 0.08331 0.08090 -0.06551 15 1PY -0.14906 -0.16005 0.06699 -0.23888 0.23775 16 1PZ 0.25222 0.12190 -0.10336 -0.09857 0.07947 17 5 H 1S 0.01012 -0.34638 -0.33395 0.46259 -0.21576 18 6 H 1S -0.01056 -0.34636 -0.33361 -0.46254 -0.21646 19 7 H 1S -0.01723 -0.10716 -0.03590 0.15041 0.33766 20 8 H 1S 0.01702 -0.10686 -0.03586 -0.15095 0.33745 21 9 H 1S 0.22150 0.16997 -0.37974 0.04884 0.22319 22 10 H 1S -0.22130 0.17017 -0.37977 -0.04941 0.22313 23 11 C 1S -0.01783 0.00386 0.02470 0.02377 -0.01406 24 1PX -0.00446 -0.00865 -0.00009 0.00601 -0.00090 25 1PY 0.15519 0.00347 0.01869 -0.01380 -0.01067 26 1PZ -0.00015 0.00315 0.00482 -0.00236 -0.00156 27 12 C 1S 0.01781 0.00389 0.02475 -0.02374 -0.01406 28 1PX 0.00411 -0.00863 -0.00004 -0.00598 -0.00093 29 1PY 0.15521 -0.00331 -0.01867 -0.01383 0.01067 30 1PZ 0.00004 0.00316 0.00480 0.00237 -0.00156 31 13 H 1S -0.07055 -0.01296 -0.02537 -0.00507 0.01349 32 14 H 1S 0.07053 -0.01289 -0.02538 0.00505 0.01349 33 15 H 1S -0.06655 0.00496 -0.01674 -0.01311 0.01181 34 16 H 1S 0.06659 0.00502 -0.01679 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 0.00451 -0.04360 0.01801 0.35964 2 1PX -0.00927 0.02051 -0.00341 -0.10575 3 1PY 0.01789 -0.01863 -0.00322 0.08846 4 1PZ -0.00029 -0.01059 0.02264 0.13210 5 2 C 1S -0.00454 0.04327 0.01832 -0.35974 6 1PX 0.00924 -0.02044 -0.00372 0.10594 7 1PY 0.01789 -0.01872 0.00296 0.08872 8 1PZ 0.00032 0.01010 0.02265 -0.13189 9 3 C 1S 0.00189 0.00067 0.00815 -0.01971 10 1PX -0.00927 0.02403 0.00854 -0.18568 11 1PY -0.00841 0.00402 0.00607 -0.00397 12 1PZ 0.01037 -0.02929 -0.00767 0.22796 13 4 C 1S -0.00188 -0.00083 0.00817 0.01969 14 1PX 0.00926 -0.02415 0.00837 0.18532 15 1PY -0.00841 0.00409 -0.00596 -0.00352 16 1PZ -0.01039 0.02948 -0.00747 -0.22819 17 5 H 1S 0.01596 0.00674 -0.01751 -0.14273 18 6 H 1S -0.01591 -0.00643 -0.01740 0.14278 19 7 H 1S 0.01100 -0.02645 -0.01597 0.21103 20 8 H 1S -0.01101 0.02675 -0.01579 -0.21097 21 9 H 1S 0.01041 -0.04986 -0.03199 0.41821 22 10 H 1S -0.01040 0.05048 -0.03159 -0.41805 23 11 C 1S -0.53881 0.08911 -0.37128 0.02294 24 1PX 0.07330 0.43515 -0.00709 0.04796 25 1PY 0.20260 -0.02100 -0.29768 -0.00411 26 1PZ -0.03638 -0.21328 0.00402 -0.02852 27 12 C 1S 0.53882 -0.08164 -0.37302 -0.02238 28 1PX -0.07370 -0.43487 -0.01649 -0.04796 29 1PY 0.20247 -0.02768 0.29717 -0.00464 30 1PZ 0.03623 0.21318 0.00812 0.02849 31 13 H 1S 0.33566 0.29683 0.35727 0.02506 32 14 H 1S -0.33567 -0.30394 0.35119 -0.02561 33 15 H 1S 0.21929 -0.40337 0.37630 -0.05773 34 16 H 1S -0.21931 0.39574 0.38441 0.05713 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX -0.03302 1.04368 3 1PY -0.03623 -0.03301 1.10279 4 1PZ 0.04075 -0.02970 0.04180 1.05718 5 2 C 1S -0.01945 0.00513 -0.01245 -0.00605 1.12079 6 1PX 0.00496 -0.16358 0.00167 -0.11485 -0.03313 7 1PY 0.01247 -0.00189 0.00438 0.00322 0.03615 8 1PZ -0.00616 -0.11565 -0.00335 -0.11537 0.04073 9 3 C 1S -0.00330 0.00418 -0.02076 -0.00516 0.32463 10 1PX 0.00685 0.00665 -0.00161 -0.00180 -0.26778 11 1PY 0.01265 0.00788 0.03181 -0.01030 0.27813 12 1PZ -0.00858 -0.00137 0.00207 0.00716 0.32932 13 4 C 1S 0.32463 0.25831 0.30642 -0.31977 -0.00330 14 1PX -0.26682 0.43447 -0.21811 0.65567 0.00686 15 1PY -0.27875 -0.20993 -0.11017 0.26127 -0.01264 16 1PZ 0.32957 0.65532 0.27321 0.15679 -0.00859 17 5 H 1S 0.55677 0.04133 -0.80868 -0.04716 0.00669 18 6 H 1S 0.00669 -0.00337 0.00203 0.00374 0.55677 19 7 H 1S 0.03978 0.02506 0.03294 -0.03167 -0.00895 20 8 H 1S -0.00895 -0.01565 -0.00389 0.02032 0.03978 21 9 H 1S 0.00206 0.00025 0.01239 -0.00006 0.55286 22 10 H 1S 0.55286 -0.47176 0.31648 0.58024 0.00206 23 11 C 1S -0.00076 -0.00155 -0.00084 -0.00234 -0.00765 24 1PX -0.00345 -0.00030 -0.00128 -0.00529 -0.00578 25 1PY -0.00054 -0.00245 -0.00010 -0.00211 -0.00454 26 1PZ -0.00534 0.00544 -0.00228 -0.00444 0.00269 27 12 C 1S -0.00764 0.00578 -0.00010 -0.00003 -0.00076 28 1PX -0.00578 -0.00335 0.00148 -0.00462 -0.00346 29 1PY 0.00453 -0.00170 0.00017 0.00074 0.00053 30 1PZ 0.00270 -0.01061 0.00024 -0.00608 -0.00537 31 13 H 1S -0.00063 0.00031 0.00050 0.00025 0.00076 32 14 H 1S 0.00076 -0.00159 0.00022 -0.00059 -0.00063 33 15 H 1S 0.00019 -0.00070 0.00044 -0.00089 0.00614 34 16 H 1S 0.00615 -0.01979 0.00015 -0.01628 0.00019 6 7 8 9 10 6 1PX 1.04377 7 1PY 0.03304 1.10295 8 1PZ -0.02967 -0.04174 1.05693 9 3 C 1S 0.25931 -0.30582 -0.31953 1.10525 10 1PX 0.43130 0.21868 0.65672 0.03920 1.00690 11 1PY 0.21051 -0.10917 -0.26030 0.01511 0.02141 12 1PZ 0.65641 -0.27225 0.15896 -0.04873 -0.03370 13 4 C 1S 0.00422 0.02077 -0.00510 0.26360 -0.01852 14 1PX 0.00671 0.00163 -0.00165 -0.01902 0.18817 15 1PY -0.00796 0.03179 0.01028 0.47547 -0.01799 16 1PZ -0.00156 -0.00201 0.00713 0.02276 0.08531 17 5 H 1S -0.00333 -0.00204 0.00377 0.05296 -0.00491 18 6 H 1S 0.04046 0.80877 -0.04634 -0.01507 0.00769 19 7 H 1S -0.01573 0.00385 0.02026 0.56175 0.46460 20 8 H 1S 0.02549 -0.03288 -0.03139 -0.02343 0.00343 21 9 H 1S -0.47258 -0.31758 0.57897 0.00440 0.01002 22 10 H 1S 0.00033 -0.01239 -0.00002 -0.02034 0.00046 23 11 C 1S 0.00579 0.00013 -0.00005 -0.00207 0.01070 24 1PX -0.00334 -0.00147 -0.00466 -0.00217 0.01191 25 1PY 0.00169 0.00018 -0.00077 -0.00155 0.00911 26 1PZ -0.01060 -0.00025 -0.00609 0.00126 -0.00547 27 12 C 1S -0.00155 0.00084 -0.00236 -0.00059 0.00084 28 1PX -0.00028 0.00129 -0.00532 -0.00061 0.00425 29 1PY 0.00245 -0.00009 0.00211 0.00045 -0.00253 30 1PZ 0.00547 0.00231 -0.00446 0.00010 0.00628 31 13 H 1S -0.00159 -0.00022 -0.00059 0.00064 -0.00234 32 14 H 1S 0.00031 -0.00050 0.00025 -0.00006 0.00169 33 15 H 1S -0.01976 -0.00017 -0.01630 0.00290 -0.00699 34 16 H 1S -0.00070 -0.00044 -0.00089 0.00087 -0.00176 11 12 13 14 15 11 1PY 0.98074 12 1PZ -0.02628 1.02167 13 4 C 1S -0.47551 0.02227 1.10525 14 1PX 0.01889 0.08541 0.03913 1.00680 15 1PY -0.67125 0.02156 -0.01502 -0.02132 0.98064 16 1PZ -0.02225 0.15228 -0.04882 -0.03372 0.02623 17 5 H 1S -0.07934 0.00588 -0.01507 0.00769 -0.00175 18 6 H 1S 0.00177 -0.00786 0.05296 -0.00500 0.07933 19 7 H 1S 0.33205 -0.56964 -0.02343 0.00357 -0.02479 20 8 H 1S 0.02480 -0.00390 0.56175 0.46389 -0.33098 21 9 H 1S -0.01014 -0.01285 -0.02034 0.00051 -0.02746 22 10 H 1S 0.02746 -0.00046 0.00440 0.00998 0.01017 23 11 C 1S -0.00049 0.00803 -0.00059 0.00084 -0.00033 24 1PX -0.00097 0.00928 -0.00061 0.00425 -0.00023 25 1PY -0.00027 0.00671 -0.00045 0.00255 -0.00025 26 1PZ 0.00019 -0.00428 0.00009 0.00629 -0.00009 27 12 C 1S 0.00033 0.00051 -0.00208 0.01072 0.00050 28 1PX 0.00024 0.00399 -0.00218 0.01194 0.00098 29 1PY -0.00025 -0.00179 0.00155 -0.00911 -0.00028 30 1PZ 0.00009 0.00579 0.00126 -0.00548 -0.00019 31 13 H 1S 0.00020 -0.00140 -0.00006 0.00169 0.00027 32 14 H 1S -0.00027 0.00140 0.00064 -0.00234 -0.00020 33 15 H 1S 0.00099 -0.00245 0.00087 -0.00177 0.00105 34 16 H 1S -0.00105 -0.00059 0.00291 -0.00701 -0.00101 16 17 18 19 20 16 1PZ 1.02185 17 5 H 1S -0.00787 0.85258 18 6 H 1S 0.00596 0.00712 0.85258 19 7 H 1S -0.00383 -0.01331 -0.02247 0.86293 20 8 H 1S -0.57085 -0.02247 -0.01331 -0.01268 0.86293 21 9 H 1S -0.00048 -0.00271 -0.00078 0.08889 0.00670 22 10 H 1S -0.01286 -0.00078 -0.00271 0.00670 0.08889 23 11 C 1S 0.00051 0.00058 -0.00094 -0.00033 0.00014 24 1PX 0.00397 0.00074 -0.00026 0.00042 -0.00011 25 1PY 0.00180 -0.00027 -0.00049 -0.00023 0.00001 26 1PZ 0.00578 0.00091 0.00128 0.00034 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0.42218 34 16 H 1S 0.00145 0.00901 -0.00362 -0.00951 0.01480 26 27 28 29 30 26 1PZ 1.02807 27 12 C 1S 0.00047 1.11725 28 1PX 0.35068 0.00221 1.11010 29 1PY 0.00135 -0.06644 -0.00292 1.03317 30 1PZ 0.82639 -0.00122 -0.05561 0.00156 1.02806 31 13 H 1S 0.30780 -0.00363 0.01074 -0.01768 -0.00620 32 14 H 1S -0.00621 0.55438 -0.62239 -0.42575 0.30811 33 15 H 1S -0.30815 -0.00362 -0.00949 -0.01481 0.00546 34 16 H 1S 0.00546 0.55330 0.62412 -0.42117 -0.30783 31 32 33 34 31 13 H 1S 0.85995 32 14 H 1S -0.02597 0.85995 33 15 H 1S -0.00606 0.09098 0.85181 34 16 H 1S 0.09098 -0.00606 -0.02603 0.85181 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12079 2 1PX 0.00000 1.04368 3 1PY 0.00000 0.00000 1.10279 4 1PZ 0.00000 0.00000 0.00000 1.05718 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12079 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 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0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.02807 27 12 C 1S 0.00000 1.11725 28 1PX 0.00000 0.00000 1.11010 29 1PY 0.00000 0.00000 0.00000 1.03317 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.02806 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85995 32 14 H 1S 0.00000 0.85995 33 15 H 1S 0.00000 0.00000 0.85181 34 16 H 1S 0.00000 0.00000 0.00000 0.85181 Gross orbital populations: 1 1 1 C 1S 1.12079 2 1PX 1.04368 3 1PY 1.10279 4 1PZ 1.05718 5 2 C 1S 1.12079 6 1PX 1.04377 7 1PY 1.10295 8 1PZ 1.05693 9 3 C 1S 1.10525 10 1PX 1.00690 11 1PY 0.98074 12 1PZ 1.02167 13 4 C 1S 1.10525 14 1PX 1.00680 15 1PY 0.98064 16 1PZ 1.02185 17 5 H 1S 0.85258 18 6 H 1S 0.85258 19 7 H 1S 0.86293 20 8 H 1S 0.86293 21 9 H 1S 0.84515 22 10 H 1S 0.84516 23 11 C 1S 1.11725 24 1PX 1.11009 25 1PY 1.03318 26 1PZ 1.02807 27 12 C 1S 1.11725 28 1PX 1.11010 29 1PY 1.03317 30 1PZ 1.02806 31 13 H 1S 0.85995 32 14 H 1S 0.85995 33 15 H 1S 0.85181 34 16 H 1S 0.85181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324445 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324448 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114543 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852576 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845146 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845159 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288589 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288572 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.859952 0.000000 0.000000 0.000000 14 H 0.000000 0.859953 0.000000 0.000000 15 H 0.000000 0.000000 0.851813 0.000000 16 H 0.000000 0.000000 0.000000 0.851815 Mulliken charges: 1 1 C -0.324445 2 C -0.324448 3 C -0.114550 4 C -0.114543 5 H 0.147424 6 H 0.147424 7 H 0.137068 8 H 0.137067 9 H 0.154854 10 H 0.154841 11 C -0.288589 12 C -0.288572 13 H 0.140048 14 H 0.140047 15 H 0.148187 16 H 0.148185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022180 2 C -0.022170 3 C 0.022518 4 C 0.022524 11 C -0.000353 12 C -0.000339 APT charges: 1 1 C -0.324445 2 C -0.324448 3 C -0.114550 4 C -0.114543 5 H 0.147424 6 H 0.147424 7 H 0.137068 8 H 0.137067 9 H 0.154854 10 H 0.154841 11 C -0.288589 12 C -0.288572 13 H 0.140048 14 H 0.140047 15 H 0.148187 16 H 0.148185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022180 2 C -0.022170 3 C 0.022518 4 C 0.022524 11 C -0.000353 12 C -0.000339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329667874821D+02 E-N=-2.239816672313D+02 KE=-2.079568674443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934246 4 O -0.809427 -0.811147 5 O -0.752260 -0.773717 6 O -0.676066 -0.681788 7 O -0.620687 -0.599656 8 O -0.584405 -0.577316 9 O -0.550377 -0.498392 10 O -0.526688 -0.485385 11 O -0.520762 -0.505438 12 O -0.455669 -0.459176 13 O -0.439381 -0.442312 14 O -0.438292 -0.466741 15 O -0.436704 -0.417868 16 O -0.387497 -0.375511 17 O -0.350913 -0.350706 18 V 0.011036 -0.262945 19 V 0.046790 -0.239684 20 V 0.073962 -0.220878 21 V 0.161493 -0.180548 22 V 0.190058 -0.207062 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156364 26 V 0.215856 -0.145937 27 V 0.216130 -0.181608 28 V 0.230465 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191207 33 V 0.243686 -0.218528 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079568674443D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.033 52.733 -15.583 -0.023 24.006 This type of calculation cannot be archived. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:13:37 2018.