Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS I RC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45644 0.69098 -0.25414 H -1.29288 1.24311 -1.17173 H -1.98396 1.2472 0.51061 C -1.45661 -0.6908 -0.25388 H -1.98398 -1.24668 0.51119 H -1.29313 -1.24327 -1.1713 C 1.26043 0.70556 -0.28493 H 1.84689 1.22275 -1.04384 C 1.26013 -0.70556 -0.28518 H 1.84633 -1.22277 -1.0443 C 0.37962 -1.41038 0.50962 H 0.26591 -2.48078 0.40061 H 0.06426 -1.04053 1.48028 C 0.37962 1.41022 0.50975 H 0.06413 1.04022 1.4803 H 0.26595 2.48063 0.40079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456444 0.690981 -0.254140 2 1 0 -1.292882 1.243111 -1.171734 3 1 0 -1.983959 1.247198 0.510611 4 6 0 -1.456613 -0.690799 -0.253877 5 1 0 -1.983980 -1.246679 0.511190 6 1 0 -1.293126 -1.243265 -1.171300 7 6 0 1.260425 0.705562 -0.284929 8 1 0 1.846887 1.222749 -1.043844 9 6 0 1.260132 -0.705560 -0.285183 10 1 0 1.846329 -1.222769 -1.044301 11 6 0 0.379624 -1.410383 0.509618 12 1 0 0.265913 -2.480778 0.400605 13 1 0 0.064261 -1.040529 1.480280 14 6 0 0.379622 1.410218 0.509745 15 1 0 0.064131 1.040219 1.480302 16 1 0 0.265950 2.480627 0.400787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083318 0.000000 3 H 1.082817 1.818760 0.000000 4 C 1.381780 2.146923 2.149039 0.000000 5 H 2.149081 3.083651 2.493877 1.082795 0.000000 6 H 2.146896 2.486376 3.083582 1.083334 1.818808 7 C 2.717083 2.755859 3.384122 3.055010 3.869265 8 H 3.437791 3.142439 4.134285 3.898567 4.815781 9 C 3.054681 3.331842 3.869196 2.716965 3.383974 10 H 3.898090 3.993927 4.815558 3.437614 4.134174 11 C 2.893130 3.558827 3.556580 2.114827 2.369267 12 H 3.668141 4.332371 4.355666 2.568943 2.568511 13 H 2.884247 3.753668 3.220118 2.332953 2.275286 14 C 2.114701 2.377513 2.369196 2.892948 3.556082 15 H 2.332896 2.985958 2.275481 2.883828 3.219292 16 H 2.568736 2.536577 2.568170 3.667936 4.355133 6 7 8 9 10 6 H 0.000000 7 C 3.332297 0.000000 8 H 3.994640 1.089666 0.000000 9 C 2.755623 1.411122 2.153654 0.000000 10 H 3.142090 2.153692 2.445518 1.089675 0.000000 11 C 2.377290 2.425766 3.391090 1.379775 2.145014 12 H 2.536321 3.407605 4.278086 2.147132 2.483557 13 H 2.985712 2.756013 3.830324 2.158511 3.095559 14 C 3.558788 1.379805 2.145146 2.425639 3.391004 15 H 3.753324 2.158508 3.095618 2.755921 3.830270 16 H 4.332384 2.147101 2.483662 3.407454 4.277969 11 12 13 14 15 11 C 0.000000 12 H 1.081924 0.000000 13 H 1.085555 1.811264 0.000000 14 C 2.820601 3.894187 2.654723 0.000000 15 H 2.654659 3.688344 2.080748 1.085548 0.000000 16 H 3.894191 4.961405 3.688431 1.081928 1.811314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3990624 3.8659660 2.4554930 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752280287884 1.305764853027 -0.480254999412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.443192902137 2.349139342778 -2.214256360591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.749139168874 2.356862653483 0.964914950439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.752599651601 -1.305420922871 -0.479758001439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.749178853122 -2.355881885620 0.966009101870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.443653995314 -2.349430360602 -2.213436219449 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.381858061042 1.333318949771 -0.538437777317 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.490110628387 2.310660739260 -1.972579285456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.381304371285 -1.333315170319 -0.538917767755 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.489056161205 -2.310698533782 -1.973442890299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 0.717385393471 -2.665237612478 0.963038452389 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 0.502502745174 -4.687991016488 0.757033737465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 0.121435691025 -1.966314843325 2.797323799988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.717381614018 2.664925807666 0.963278447608 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.121190026628 1.965729028224 2.797365373963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.502572665041 4.687705667842 0.757377667621 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 144.0451510872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860208579 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=5.60D-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=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-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 -- -1.05763 -0.95266 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61925 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32754 -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 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95266 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50619 -0.11933 -0.12803 -0.40900 2 1PX 0.04591 -0.04487 -0.03283 0.05740 0.03693 3 1PY -0.06285 -0.14401 -0.08516 0.08314 -0.27844 4 1PZ 0.01258 -0.00507 -0.01093 0.06218 0.00326 5 2 H 1S 0.11891 0.19664 -0.08205 -0.05943 -0.27198 6 3 H 1S 0.11321 0.21070 -0.07932 -0.01906 -0.28969 7 4 C 1S 0.27703 0.50618 0.11936 -0.12800 0.40902 8 1PX 0.04593 -0.04482 0.03281 0.05737 -0.03697 9 1PY 0.06285 0.14402 -0.08516 -0.08315 -0.27843 10 1PZ 0.01255 -0.00512 0.01092 0.06219 -0.00313 11 5 H 1S 0.11321 0.21068 0.07933 -0.01903 0.28971 12 6 H 1S 0.11892 0.19663 0.08208 -0.05940 0.27196 13 7 C 1S 0.42077 -0.30400 -0.28786 -0.26959 0.18320 14 1PX -0.08920 -0.01583 0.08311 -0.14990 0.01604 15 1PY -0.06852 0.06945 -0.20462 0.20396 0.12111 16 1PZ 0.05896 -0.01159 -0.06470 0.17740 0.00872 17 8 H 1S 0.13872 -0.12363 -0.13518 -0.18307 0.11910 18 9 C 1S 0.42080 -0.30402 0.28780 -0.26962 -0.18317 19 1PX -0.08914 -0.01588 -0.08311 -0.14993 -0.01601 20 1PY 0.06851 -0.06942 -0.20468 -0.20395 0.12116 21 1PZ 0.05902 -0.01163 0.06469 0.17735 -0.00870 22 10 H 1S 0.13874 -0.12364 0.13517 -0.18307 -0.11909 23 11 C 1S 0.34936 -0.08932 0.47059 0.36867 -0.04137 24 1PX 0.04148 -0.11782 0.05602 -0.05847 -0.16477 25 1PY 0.09846 -0.03982 -0.01112 -0.08495 -0.02306 26 1PZ -0.05784 0.03547 -0.05756 0.12100 0.05070 27 12 H 1S 0.12145 -0.01630 0.22681 0.21650 0.00733 28 13 H 1S 0.16152 -0.00776 0.17526 0.23627 0.03396 29 14 C 1S 0.34936 -0.08927 -0.47058 0.36871 0.04132 30 1PX 0.04148 -0.11784 -0.05605 -0.05846 0.16478 31 1PY -0.09844 0.03981 -0.01113 0.08494 -0.02309 32 1PZ -0.05783 0.03546 0.05754 0.12101 -0.05064 33 15 H 1S 0.16153 -0.00774 -0.17525 0.23629 -0.03394 34 16 H 1S 0.12146 -0.01627 -0.22681 0.21652 -0.00737 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61925 -0.58825 -0.53047 -0.51234 1 1 C 1S 0.14380 0.01031 -0.00306 -0.02074 -0.02210 2 1PX -0.03184 -0.00559 -0.20016 0.10981 -0.11565 3 1PY 0.09367 0.09568 0.04474 0.19078 0.56139 4 1PZ -0.04978 -0.13627 0.42617 -0.22206 0.02978 5 2 H 1S 0.12477 0.11910 -0.24208 0.19875 0.17010 6 3 H 1S 0.07764 -0.02118 0.28215 -0.07455 0.25515 7 4 C 1S -0.14377 0.01037 -0.00306 -0.02074 -0.02207 8 1PX 0.03183 -0.00562 -0.20015 0.10975 -0.11578 9 1PY 0.09363 -0.09576 -0.04454 -0.19090 -0.56136 10 1PZ 0.04965 -0.13629 0.42622 -0.22202 0.03015 11 5 H 1S -0.07764 -0.02118 0.28216 -0.07454 0.25526 12 6 H 1S -0.12470 0.11917 -0.24211 0.19877 0.16999 13 7 C 1S 0.28063 0.00136 0.02502 -0.01993 0.01973 14 1PX 0.07055 0.13031 0.20766 0.18647 -0.14028 15 1PY 0.16665 0.29721 -0.03801 -0.28612 -0.05529 16 1PZ -0.11738 -0.23159 -0.13231 -0.16001 0.07072 17 8 H 1S 0.25964 0.24389 0.13831 0.04717 -0.10221 18 9 C 1S -0.28062 0.00136 0.02503 -0.01988 0.01985 19 1PX -0.07040 0.13022 0.20765 0.18656 -0.14033 20 1PY 0.16663 -0.29719 0.03798 0.28607 0.05530 21 1PZ 0.11742 -0.23172 -0.13229 -0.16003 0.07092 22 10 H 1S -0.25960 0.24393 0.13830 0.04725 -0.10226 23 11 C 1S 0.23981 0.06007 -0.00921 -0.00425 -0.02876 24 1PX -0.14988 0.01545 -0.08306 -0.24083 0.00974 25 1PY -0.11924 -0.34620 -0.09874 -0.04821 0.04934 26 1PZ 0.25305 -0.15542 0.15883 0.30685 -0.14777 27 12 H 1S 0.18743 0.26312 0.05770 0.03524 -0.03409 28 13 H 1S 0.24395 -0.14807 0.10464 0.23684 -0.10517 29 14 C 1S -0.23977 0.06013 -0.00923 -0.00418 -0.02880 30 1PX 0.14992 0.01549 -0.08319 -0.24091 0.00974 31 1PY -0.11910 0.34625 0.09873 0.04809 -0.04873 32 1PZ -0.25298 -0.15532 0.15882 0.30685 -0.14801 33 15 H 1S -0.24392 -0.14802 0.10464 0.23691 -0.10547 34 16 H 1S -0.18735 0.26317 0.05771 0.03521 -0.03365 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02235 0.01001 0.00120 -0.00354 -0.00033 2 1PX 0.00039 -0.30431 0.11619 0.16872 0.15851 3 1PY -0.00385 0.03422 0.00199 0.10865 -0.00111 4 1PZ -0.04554 -0.18693 -0.27160 0.04903 -0.37583 5 2 H 1S 0.02441 0.08982 0.20058 0.03153 0.27944 6 3 H 1S -0.03516 0.02698 -0.20520 0.00860 -0.28244 7 4 C 1S 0.02238 0.01006 -0.00098 -0.00360 0.00035 8 1PX -0.00019 -0.30205 -0.12203 0.16848 -0.15847 9 1PY -0.00322 -0.03427 0.00169 -0.10864 -0.00081 10 1PZ 0.04543 -0.19195 0.26793 0.04969 0.37585 11 5 H 1S 0.03483 0.02309 0.20560 0.00905 0.28240 12 6 H 1S -0.02455 0.09356 -0.19888 0.03103 -0.27948 13 7 C 1S -0.06370 0.02373 -0.06535 -0.04695 0.02030 14 1PX 0.14288 0.28698 -0.24851 -0.04232 0.14722 15 1PY 0.00409 0.18523 -0.02362 0.38703 -0.00570 16 1PZ -0.20131 0.27417 0.20931 -0.19858 -0.13735 17 8 H 1S 0.12696 0.05721 -0.27212 0.22253 0.16170 18 9 C 1S 0.06367 0.02240 0.06577 -0.04699 -0.02024 19 1PX -0.14260 0.28212 0.25395 -0.04268 -0.14714 20 1PY 0.00399 -0.18490 -0.02716 -0.38695 -0.00508 21 1PZ 0.20126 0.27803 -0.20409 -0.19859 0.13766 22 10 H 1S -0.12681 0.05194 0.27317 0.22235 -0.16206 23 11 C 1S 0.05072 -0.00654 -0.05276 -0.00572 0.01051 24 1PX 0.08748 0.31402 -0.11074 -0.07437 0.10591 25 1PY 0.48467 0.04638 0.01168 0.32982 -0.05710 26 1PZ 0.11786 0.22328 0.29694 0.03710 -0.23684 27 12 H 1S -0.34736 -0.08458 -0.05453 -0.26957 0.06277 28 13 H 1S 0.18681 0.08931 0.20133 0.15829 -0.18463 29 14 C 1S -0.05069 -0.00753 0.05263 -0.00572 -0.01050 30 1PX -0.08751 0.31178 0.11692 -0.07440 -0.10593 31 1PY 0.48469 -0.04663 0.01093 -0.32995 -0.05658 32 1PZ -0.11758 0.22919 -0.29248 0.03738 0.23664 33 15 H 1S -0.18663 0.09330 -0.19956 0.15854 0.18432 34 16 H 1S 0.34738 -0.08562 0.05297 -0.26971 -0.06231 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02512 0.07528 0.04530 0.07017 0.05851 2 1PX 0.22065 0.47608 0.21366 0.48733 0.34852 3 1PY -0.02211 0.10011 0.04209 0.07032 0.05632 4 1PZ 0.10992 0.18518 0.09066 0.19704 0.14646 5 2 H 1S -0.07549 0.02387 0.04275 -0.03124 -0.00195 6 3 H 1S -0.05216 0.01040 0.04860 -0.04303 0.00078 7 4 C 1S 0.02598 0.07495 0.04542 -0.07005 -0.05845 8 1PX -0.21533 0.47855 0.21461 -0.48701 -0.34849 9 1PY -0.02329 -0.09988 -0.04222 0.07024 0.05631 10 1PZ -0.10787 0.18629 0.09101 -0.19685 -0.14640 11 5 H 1S 0.05224 0.00977 0.04849 0.04307 -0.00081 12 6 H 1S 0.07580 0.02311 0.04272 0.03132 0.00196 13 7 C 1S 0.00050 0.00640 -0.00429 0.01680 -0.05370 14 1PX -0.20460 0.34286 -0.22914 0.34335 -0.30360 15 1PY -0.03505 0.02193 -0.04726 0.00916 -0.00280 16 1PZ -0.25253 0.29819 -0.20933 0.29241 -0.29862 17 8 H 1S 0.05373 -0.00700 -0.03354 -0.01099 0.00096 18 9 C 1S -0.00050 0.00634 -0.00419 -0.01673 0.05364 19 1PX 0.20847 0.34066 -0.22860 -0.34386 0.30371 20 1PY -0.03551 -0.02173 0.04744 0.00940 -0.00293 21 1PZ 0.25577 0.29516 -0.20876 -0.29269 0.29851 22 10 H 1S -0.05378 -0.00630 -0.03360 0.01095 -0.00100 23 11 C 1S -0.05777 -0.04415 -0.08130 0.01811 0.04928 24 1PX 0.46827 0.03259 0.47983 0.03066 -0.34794 25 1PY -0.16031 -0.03736 -0.14475 0.00627 0.09826 26 1PZ 0.26406 -0.04396 0.28352 0.02180 -0.17985 27 12 H 1S 0.04134 0.00849 0.00709 0.00187 0.02127 28 13 H 1S -0.00717 -0.09698 0.01197 0.07276 -0.01735 29 14 C 1S 0.05732 -0.04478 -0.08131 -0.01830 -0.04926 30 1PX -0.46773 0.03784 0.47978 -0.02980 0.34798 31 1PY -0.15994 0.03913 0.14473 0.00656 0.09824 32 1PZ -0.26465 -0.04109 0.28371 -0.02124 0.17993 33 15 H 1S 0.00610 -0.09713 0.01212 -0.07276 0.01737 34 16 H 1S -0.04132 0.00897 0.00708 -0.00183 -0.02132 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 -0.01087 0.00310 -0.20499 -0.02671 -0.01612 2 1PX -0.00025 0.01144 -0.06959 0.17159 -0.00050 3 1PY 0.02359 0.00180 0.62765 -0.01600 -0.01625 4 1PZ -0.00050 -0.00453 -0.02264 -0.39953 0.04778 5 2 H 1S -0.00329 -0.00744 -0.16344 -0.36712 0.06339 6 3 H 1S -0.00909 0.00540 -0.16900 0.41102 -0.02807 7 4 C 1S 0.01088 0.00308 0.20540 -0.02320 -0.01623 8 1PX 0.00025 0.01142 0.06675 0.17266 -0.00055 9 1PY 0.02358 -0.00191 0.62730 0.02662 0.01612 10 1PZ 0.00049 -0.00453 0.02928 -0.39909 0.04774 11 5 H 1S 0.00906 0.00535 0.16192 0.41383 -0.02805 12 6 H 1S 0.00329 -0.00748 0.16975 -0.36422 0.06336 13 7 C 1S -0.14325 0.07226 0.00607 0.02416 0.24278 14 1PX -0.05722 -0.29673 -0.00665 -0.00125 -0.07275 15 1PY 0.56934 0.06195 -0.03715 0.01695 0.15076 16 1PZ 0.04763 0.29503 -0.00634 0.00454 0.06998 17 8 H 1S -0.11067 0.31074 0.01469 -0.02066 -0.16631 18 9 C 1S 0.14346 0.07212 -0.00643 0.02409 0.24131 19 1PX 0.05703 -0.29673 0.00660 -0.00111 -0.07165 20 1PY 0.56917 -0.06268 -0.03689 -0.01756 -0.15073 21 1PZ -0.04707 0.29530 0.00632 0.00464 0.06922 22 10 H 1S 0.11095 0.31067 -0.01431 -0.02094 -0.16620 23 11 C 1S 0.03945 -0.14407 -0.02907 -0.01895 -0.14484 24 1PX 0.12988 -0.22030 -0.00101 -0.00922 -0.10891 25 1PY 0.22582 -0.08954 0.00223 -0.04003 -0.40390 26 1PZ -0.02683 0.31196 -0.00537 -0.01840 -0.08067 27 12 H 1S 0.24692 0.04536 0.02679 -0.02805 -0.29861 28 13 H 1S -0.07528 -0.20583 0.01925 0.03887 0.28645 29 14 C 1S -0.03968 -0.14399 0.02931 -0.01844 -0.14573 30 1PX -0.13028 -0.22015 0.00112 -0.00921 -0.10990 31 1PY 0.22596 0.08919 0.00165 0.04004 0.40400 32 1PZ 0.02721 0.31183 0.00568 -0.01826 -0.07917 33 15 H 1S 0.07504 -0.20586 -0.01983 0.03849 0.28552 34 16 H 1S -0.24686 0.04566 -0.02636 -0.02850 -0.29790 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00712 -0.08901 0.09910 -0.47071 -0.02664 2 1PX -0.01921 0.03852 -0.02250 0.13199 -0.00501 3 1PY -0.00769 0.02376 0.06795 0.03108 0.04031 4 1PZ -0.00266 -0.01455 -0.01958 -0.06229 0.02917 5 2 H 1S -0.00428 0.03597 -0.10346 0.25301 0.01877 6 3 H 1S -0.00318 0.07172 -0.07816 0.40764 -0.02340 7 4 C 1S -0.00721 0.08900 0.09933 0.47084 0.02680 8 1PX 0.01921 -0.03848 -0.02249 -0.13194 0.00499 9 1PY -0.00761 0.02378 -0.06791 0.03102 0.04018 10 1PZ 0.00286 0.01452 -0.01961 0.06231 -0.02921 11 5 H 1S 0.00310 -0.07168 -0.07826 -0.40778 0.02325 12 6 H 1S 0.00457 -0.03598 -0.10365 -0.25313 -0.01893 13 7 C 1S -0.35191 0.34009 -0.00629 -0.07373 -0.15116 14 1PX 0.24852 0.13173 0.05837 -0.04255 0.07873 15 1PY -0.03075 -0.05535 -0.03331 -0.00460 0.28460 16 1PZ -0.17366 -0.15568 -0.08052 0.07035 -0.10166 17 8 H 1S 0.04802 -0.39972 -0.05175 0.11414 -0.11054 18 9 C 1S 0.35294 -0.34010 -0.00638 0.07392 0.15153 19 1PX -0.24870 -0.13178 0.05827 0.04254 -0.07848 20 1PY -0.03140 -0.05534 0.03315 -0.00476 0.28430 21 1PZ 0.17402 0.15568 -0.08053 -0.07037 0.10155 22 10 H 1S -0.04875 0.39974 -0.05170 -0.11434 0.10999 23 11 C 1S -0.21374 0.16672 0.39965 0.00820 0.18669 24 1PX -0.23214 -0.01939 -0.04582 0.01072 -0.05093 25 1PY -0.03972 0.11573 -0.14251 -0.01540 -0.36970 26 1PZ 0.34115 0.15131 0.14485 0.01118 -0.00773 27 12 H 1S 0.14788 0.00145 -0.38424 -0.00009 -0.43425 28 13 H 1S -0.20063 -0.31414 -0.32132 0.00314 -0.02483 29 14 C 1S 0.21304 -0.16688 0.39974 -0.00844 -0.18659 30 1PX 0.23182 0.01947 -0.04581 -0.01078 0.05076 31 1PY -0.03797 0.11581 0.14273 -0.01548 -0.36982 32 1PZ -0.34155 -0.15144 0.14471 -0.01115 0.00803 33 15 H 1S 0.20198 0.31439 -0.32117 -0.00303 0.02446 34 16 H 1S -0.14907 -0.00141 -0.38453 0.00031 0.43431 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04522 0.09960 -0.36158 0.06473 2 1PX 0.00383 0.16507 0.04867 0.01035 3 1PY -0.03320 -0.01130 -0.27274 0.01617 4 1PZ 0.00743 -0.45001 0.05751 0.00118 5 2 H 1S 0.04569 -0.41796 0.38364 -0.05661 6 3 H 1S 0.04097 0.27830 0.32539 -0.05595 7 4 C 1S -0.04495 -0.11542 -0.35665 -0.06477 8 1PX 0.00372 -0.16275 0.05584 -0.01034 9 1PY 0.03323 0.00092 0.27299 0.01620 10 1PZ 0.00753 0.45215 0.03748 -0.00119 11 5 H 1S 0.04068 -0.26373 0.33721 0.05599 12 6 H 1S 0.04561 0.43448 0.36471 0.05664 13 7 C 1S -0.29828 -0.01223 0.01784 -0.06288 14 1PX -0.06807 0.01115 0.03831 -0.19808 15 1PY -0.24313 0.02406 0.01445 -0.05210 16 1PZ 0.12812 -0.01460 -0.02834 0.26131 17 8 H 1S 0.39627 -0.01208 -0.05109 0.28391 18 9 C 1S -0.29800 0.01309 0.01730 0.06271 19 1PX -0.06818 -0.00940 0.03874 0.19797 20 1PY 0.24366 0.02334 -0.01546 -0.05195 21 1PZ 0.12835 0.01330 -0.02896 -0.26128 22 10 H 1S 0.39645 0.00969 -0.05154 -0.28368 23 11 C 1S 0.09237 0.00118 0.10175 0.31169 24 1PX 0.12657 -0.00569 -0.04608 -0.02341 25 1PY -0.14353 -0.02414 0.01178 0.08958 26 1PZ -0.22886 -0.00910 0.05716 0.17355 27 12 H 1S -0.19945 -0.02581 -0.06114 -0.10422 28 13 H 1S 0.17222 0.01301 -0.12871 -0.38432 29 14 C 1S 0.09229 0.00339 0.10167 -0.31163 30 1PX 0.12663 0.00360 -0.04628 0.02347 31 1PY 0.14306 -0.02464 -0.01076 0.08967 32 1PZ -0.22867 0.01171 0.05667 -0.17364 33 15 H 1S 0.17198 -0.01880 -0.12799 0.38437 34 16 H 1S -0.19898 0.02303 -0.06216 0.10412 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01109 1.02286 3 1PY 0.05838 -0.00966 1.02275 4 1PZ -0.00608 -0.03901 -0.00813 1.11572 5 2 H 1S 0.55446 0.14429 0.39640 -0.69519 0.85615 6 3 H 1S 0.55471 -0.38381 0.39870 0.59514 -0.01059 7 4 C 1S 0.30557 0.07390 -0.49433 0.03034 -0.00745 8 1PX 0.07406 0.66170 0.05169 0.22467 -0.01686 9 1PY 0.49431 -0.05186 -0.64643 -0.01997 -0.01203 10 1PZ 0.03018 0.22462 0.02023 0.19345 0.00265 11 5 H 1S -0.00971 -0.01900 0.01501 -0.01896 0.07692 12 6 H 1S -0.00745 -0.01683 0.01203 0.00265 -0.02616 13 7 C 1S -0.00181 -0.00221 -0.00067 0.00571 0.00072 14 1PX 0.02101 -0.00767 0.02387 0.00273 0.02822 15 1PY 0.00429 0.00048 0.00598 0.00784 0.00428 16 1PZ 0.02368 -0.01321 0.02096 0.00326 0.02079 17 8 H 1S 0.00421 0.02531 0.00142 0.00860 0.00669 18 9 C 1S -0.00626 -0.01334 -0.00013 -0.00549 0.00161 19 1PX 0.03933 0.21615 0.02932 0.08626 -0.00248 20 1PY -0.00580 -0.02327 -0.00580 -0.01112 -0.00098 21 1PZ 0.02948 0.17251 0.02462 0.06738 -0.00104 22 10 H 1S 0.00347 0.00331 0.00007 0.00161 0.00308 23 11 C 1S -0.00427 -0.03244 -0.00092 -0.01397 0.00881 24 1PX -0.00869 0.00868 -0.02250 0.00303 -0.03340 25 1PY -0.00408 -0.00737 0.01018 -0.00281 0.01341 26 1PZ -0.01254 -0.01816 -0.01455 -0.00979 -0.01840 27 12 H 1S 0.00903 -0.00544 -0.01366 -0.00214 -0.00233 28 13 H 1S -0.00851 -0.05382 -0.00734 -0.01924 0.00253 29 14 C 1S 0.01375 0.13457 0.01944 0.04805 0.00666 30 1PX -0.10902 -0.39979 -0.08579 -0.17379 -0.01387 31 1PY -0.04827 -0.14911 -0.01734 -0.05798 -0.00271 32 1PZ -0.06673 -0.22205 -0.04992 -0.09427 -0.01078 33 15 H 1S 0.00530 0.02222 -0.00136 0.01234 0.00106 34 16 H 1S -0.00498 -0.00256 0.00107 -0.00025 0.00619 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11902 8 1PX -0.01904 -0.01115 1.02281 9 1PY -0.01500 -0.05837 0.00965 1.02275 10 1PZ -0.01896 -0.00607 -0.03901 0.00817 1.11572 11 5 H 1S -0.02606 0.55474 -0.38374 -0.39843 0.59534 12 6 H 1S 0.07691 0.55445 0.14419 -0.39668 -0.69505 13 7 C 1S 0.00802 -0.00624 -0.01328 0.00012 -0.00547 14 1PX 0.03161 0.03932 0.21618 -0.02931 0.08624 15 1PY 0.00794 0.00578 0.02316 -0.00577 0.01107 16 1PZ 0.03355 0.02949 0.17264 -0.02463 0.06741 17 8 H 1S 0.00014 0.00346 0.00329 -0.00007 0.00160 18 9 C 1S 0.00204 -0.00181 -0.00221 0.00069 0.00571 19 1PX -0.00865 0.02101 -0.00770 -0.02389 0.00272 20 1PY 0.00212 -0.00430 -0.00049 0.00599 -0.00784 21 1PZ -0.00719 0.02366 -0.01323 -0.02095 0.00324 22 10 H 1S 0.00248 0.00421 0.02533 -0.00143 0.00861 23 11 C 1S 0.00897 0.01372 0.13452 -0.01943 0.04801 24 1PX -0.03442 -0.10898 -0.39986 0.08580 -0.17375 25 1PY 0.01419 0.04826 0.14913 -0.01735 0.05796 26 1PZ -0.02080 -0.06666 -0.22191 0.04989 -0.09420 27 12 H 1S -0.00197 -0.00498 -0.00257 -0.00106 -0.00024 28 13 H 1S 0.00584 0.00531 0.02224 0.00135 0.01234 29 14 C 1S -0.00044 -0.00427 -0.03244 0.00092 -0.01398 30 1PX -0.02491 -0.00869 0.00864 0.02250 0.00303 31 1PY -0.00040 0.00408 0.00736 0.01018 0.00281 32 1PZ -0.01253 -0.01255 -0.01818 0.01456 -0.00979 33 15 H 1S 0.00608 -0.00851 -0.05384 0.00734 -0.01923 34 16 H 1S 0.00681 0.00903 -0.00543 0.01366 -0.00214 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01060 0.85614 13 7 C 1S 0.00203 0.00161 1.10058 14 1PX -0.00865 -0.00247 0.05281 1.00957 15 1PY -0.00212 0.00098 0.02901 0.02692 0.99309 16 1PZ -0.00719 -0.00103 -0.03457 -0.00522 -0.02305 17 8 H 1S 0.00247 0.00308 0.56722 0.42566 0.38004 18 9 C 1S 0.00801 0.00071 0.28489 0.01646 -0.48759 19 1PX 0.03160 0.02824 0.01668 0.36976 -0.01378 20 1PY -0.00796 -0.00430 0.48754 0.01338 -0.64805 21 1PZ 0.03351 0.02079 0.03101 0.24241 -0.01674 22 10 H 1S 0.00015 0.00669 -0.01954 -0.00765 0.01995 23 11 C 1S -0.00043 0.00667 -0.00276 -0.00707 0.00749 24 1PX -0.02490 -0.01390 -0.00241 0.00221 0.02565 25 1PY 0.00040 0.00271 -0.01312 -0.01873 0.01554 26 1PZ -0.01252 -0.01080 -0.00891 -0.01478 -0.00070 27 12 H 1S 0.00681 0.00619 0.04892 0.00307 -0.06705 28 13 H 1S 0.00610 0.00105 -0.01653 -0.03881 0.01709 29 14 C 1S 0.00897 0.00882 0.29851 -0.36414 0.23883 30 1PX -0.03438 -0.03341 0.33410 0.19616 0.30656 31 1PY -0.01417 -0.01342 -0.25608 0.34415 -0.06653 32 1PZ -0.02079 -0.01842 -0.27030 0.51657 -0.18079 33 15 H 1S 0.00585 0.00253 0.00167 0.02994 -0.00607 34 16 H 1S -0.00197 -0.00233 -0.01342 0.01603 -0.00251 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S -0.56401 0.86249 18 9 C 1S 0.03080 -0.01954 1.10057 19 1PX 0.24252 -0.00766 0.05274 1.00953 20 1PY 0.01636 -0.01993 -0.02898 -0.02693 0.99308 21 1PZ 0.31154 -0.01001 -0.03464 -0.00525 0.02303 22 10 H 1S -0.01000 -0.01510 0.56719 0.42550 -0.38001 23 11 C 1S -0.01580 0.03982 0.29854 -0.36408 -0.23885 24 1PX -0.02079 0.05910 0.33393 0.19650 -0.30673 25 1PY -0.00113 0.02668 0.25617 -0.34422 -0.06653 26 1PZ -0.01489 -0.02002 -0.27041 0.51652 0.18073 27 12 H 1S 0.00970 -0.01274 -0.01343 0.01604 0.00251 28 13 H 1S -0.03441 0.00759 0.00167 0.02994 0.00607 29 14 C 1S 0.25165 -0.01270 -0.00276 -0.00709 -0.00747 30 1PX 0.62771 -0.01422 -0.00241 0.00221 -0.02567 31 1PY -0.12762 0.00702 0.01311 0.01878 0.01551 32 1PZ 0.07701 0.02012 -0.00890 -0.01475 0.00068 33 15 H 1S 0.00071 0.07758 -0.01652 -0.03883 -0.01706 34 16 H 1S -0.00266 -0.01991 0.04892 0.00311 0.06704 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S -0.56418 0.86250 23 11 C 1S 0.25175 -0.01270 1.12398 24 1PX 0.62759 -0.01417 -0.03119 0.98523 25 1PY 0.12771 -0.00703 -0.03050 -0.00292 1.08811 26 1PZ 0.07677 0.02013 0.03544 -0.02436 0.04794 27 12 H 1S -0.00266 -0.01991 0.55288 -0.07283 -0.80670 28 13 H 1S 0.00070 0.07758 0.55217 -0.24667 0.30640 29 14 C 1S -0.01580 0.03981 -0.03375 0.04142 -0.02947 30 1PX -0.02081 0.05914 0.04136 -0.22931 0.07225 31 1PY 0.00114 -0.02667 0.02945 -0.07229 0.02697 32 1PZ -0.01488 -0.01998 0.01850 -0.12801 0.04461 33 15 H 1S -0.03441 0.00759 0.00453 -0.00087 0.01641 34 16 H 1S 0.00974 -0.01274 0.01342 -0.01323 0.00996 26 27 28 29 30 26 1PZ 1.07118 27 12 H 1S -0.10575 0.86533 28 13 H 1S 0.70780 -0.00635 0.85079 29 14 C 1S 0.01851 0.01342 0.00452 1.12398 30 1PX -0.12788 -0.01322 -0.00086 -0.03121 0.98516 31 1PY -0.04459 -0.00995 -0.01640 0.03048 0.00294 32 1PZ -0.11506 -0.00218 0.00241 0.03545 -0.02441 33 15 H 1S 0.00241 0.00060 0.04881 0.55219 -0.24680 34 16 H 1S -0.00218 0.00219 0.00060 0.55286 -0.07278 31 32 33 34 31 1PY 1.08812 32 1PZ -0.04792 1.07112 33 15 H 1S -0.30650 0.70770 0.85080 34 16 H 1S 0.80674 -0.10565 -0.00636 0.86535 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02281 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10058 14 1PX 0.00000 0.00000 0.00000 1.00957 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99309 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00953 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98523 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07118 27 12 H 1S 0.00000 0.86533 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08812 32 1PZ 0.00000 1.07112 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86535 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02281 9 1PY 1.02275 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10058 14 1PX 1.00957 15 1PY 0.99309 16 1PZ 1.05072 17 8 H 1S 0.86249 18 9 C 1S 1.10057 19 1PX 1.00953 20 1PY 0.99308 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98523 25 1PY 1.08811 26 1PZ 1.07118 27 12 H 1S 0.86533 28 13 H 1S 0.85079 29 14 C 1S 1.12398 30 1PX 0.98516 31 1PY 1.08812 32 1PZ 1.07112 33 15 H 1S 0.85080 34 16 H 1S 0.86535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280342 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280294 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153861 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862505 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 C 0.000000 4.268381 0.000000 0.000000 15 H 0.000000 0.000000 0.850797 0.000000 16 H 0.000000 0.000000 0.000000 0.865347 Mulliken charges: 1 1 C -0.280342 2 H 0.143854 3 H 0.137448 4 C -0.280294 5 H 0.137447 6 H 0.143856 7 C -0.153964 8 H 0.137507 9 C -0.153861 10 H 0.137495 11 C -0.268493 12 H 0.134666 13 H 0.149206 14 C -0.268381 15 H 0.149203 16 H 0.134653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.001009 7 C -0.016456 9 C -0.016366 11 C 0.015379 14 C 0.015474 APT charges: 1 1 C -0.280342 2 H 0.143854 3 H 0.137448 4 C -0.280294 5 H 0.137447 6 H 0.143856 7 C -0.153964 8 H 0.137507 9 C -0.153861 10 H 0.137495 11 C -0.268493 12 H 0.134666 13 H 0.149206 14 C -0.268381 15 H 0.149203 16 H 0.134653 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000960 4 C 0.001009 7 C -0.016456 9 C -0.016366 11 C 0.015379 14 C 0.015474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0001 Z= 0.1478 Tot= 0.5516 N-N= 1.440451510872D+02 E-N=-2.461405526158D+02 KE=-2.102696494203D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057634 -1.075182 2 O -0.952663 -0.971431 3 O -0.926206 -0.941253 4 O -0.805961 -0.818322 5 O -0.751841 -0.777569 6 O -0.656485 -0.680194 7 O -0.619253 -0.613082 8 O -0.588253 -0.586488 9 O -0.530472 -0.499589 10 O -0.512339 -0.489804 11 O -0.501751 -0.505164 12 O -0.462289 -0.453825 13 O -0.461055 -0.480584 14 O -0.440207 -0.447693 15 O -0.429254 -0.457714 16 O -0.327541 -0.360857 17 O -0.325328 -0.354731 18 V 0.017317 -0.260074 19 V 0.030662 -0.254567 20 V 0.098257 -0.218331 21 V 0.184945 -0.168036 22 V 0.193662 -0.188116 23 V 0.209695 -0.151710 24 V 0.210099 -0.237056 25 V 0.216293 -0.211608 26 V 0.218224 -0.178911 27 V 0.224919 -0.243687 28 V 0.229014 -0.244552 29 V 0.234954 -0.245864 30 V 0.238250 -0.189025 31 V 0.239726 -0.207085 32 V 0.244455 -0.201758 33 V 0.244615 -0.228595 34 V 0.249277 -0.209635 Total kinetic energy from orbitals=-2.102696494203D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.484 0.004 60.153 -7.641 -0.001 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003206 -0.000019640 0.000025339 2 1 0.000009617 -0.000002902 -0.000001079 3 1 0.000005336 -0.000000455 -0.000005298 4 6 0.000019829 0.000019280 -0.000003727 5 1 -0.000003875 0.000001756 -0.000004825 6 1 -0.000002489 0.000001124 0.000003369 7 6 -0.000050548 -0.000030592 -0.000000179 8 1 -0.000011264 0.000014146 0.000006003 9 6 0.000026455 0.000002330 0.000026330 10 1 -0.000007502 -0.000003062 -0.000002447 11 6 0.000004154 0.000019051 -0.000015339 12 1 -0.000002637 0.000003961 -0.000000236 13 1 -0.000004820 0.000000595 -0.000003859 14 6 0.000030540 -0.000005355 -0.000032146 15 1 -0.000010086 0.000000613 -0.000001925 16 1 0.000000494 -0.000000849 0.000010020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050548 RMS 0.000014605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466852 0.698281 -0.243390 2 1 0 -1.329491 1.240448 -1.171723 3 1 0 -2.020791 1.244522 0.510509 4 6 0 -1.467025 -0.698104 -0.243131 5 1 0 -2.020806 -1.244013 0.511091 6 1 0 -1.329746 -1.240603 -1.171298 7 6 0 1.235473 0.699716 -0.282922 8 1 0 1.825542 1.225398 -1.032904 9 6 0 1.235182 -0.699717 -0.283175 10 1 0 1.824995 -1.225424 -1.033355 11 6 0 0.335760 -1.405522 0.509350 12 1 0 0.234137 -2.477592 0.401413 13 1 0 0.050998 -1.044429 1.493524 14 6 0 0.335756 1.405356 0.509473 15 1 0 0.050873 1.044122 1.493554 16 1 0 0.234173 2.477440 0.401591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083797 0.000000 3 H 1.083325 1.818741 0.000000 4 C 1.396385 2.153876 2.156021 0.000000 5 H 2.156064 3.079338 2.488535 1.083301 0.000000 6 H 2.153853 2.481052 3.079264 1.083810 1.818793 7 C 2.702614 2.767923 3.395526 3.042857 3.874518 8 H 3.426520 3.158121 4.144486 3.894175 4.824552 9 C 3.042526 3.336361 3.874449 2.702504 3.395375 10 H 3.893705 4.006301 4.824336 3.426356 4.144375 11 C 2.870891 3.549679 3.546275 2.077668 2.362095 12 H 3.659960 4.329378 4.353245 2.544793 2.572648 13 H 2.890982 3.772261 3.240050 2.332447 2.301604 14 C 2.077536 2.372059 2.362029 2.870710 3.545778 15 H 2.332396 3.007932 2.301810 2.890578 3.239236 16 H 2.544581 2.539786 2.572316 3.659757 4.352716 6 7 8 9 10 6 H 0.000000 7 C 3.336825 0.000000 8 H 4.007013 1.089493 0.000000 9 C 2.767702 1.399433 2.148647 0.000000 10 H 3.157792 2.148686 2.450822 1.089503 0.000000 11 C 2.371853 2.422644 3.394074 1.391121 2.151788 12 H 2.539546 3.400923 4.278080 2.152114 2.481394 13 H 3.007693 2.756952 3.831965 2.162817 3.092724 14 C 3.549647 1.391153 2.151923 2.422517 3.393988 15 H 3.771938 2.162813 3.092782 2.756869 3.831921 16 H 4.329396 2.152083 2.481500 3.400772 4.277965 11 12 13 14 15 11 C 0.000000 12 H 1.082272 0.000000 13 H 1.086314 1.811133 0.000000 14 C 2.810878 3.885781 2.655351 0.000000 15 H 2.655292 3.691725 2.088551 1.086308 0.000000 16 H 3.885786 4.955033 3.691806 1.082276 1.811183 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4148614 3.9044169 2.4735062 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1625655942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.050544 -0.000003 0.008201 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551326083 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=2.26D-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 0.014001073 0.008139705 0.005686624 2 1 -0.000847850 -0.000323676 -0.000223646 3 1 -0.000793677 -0.000324429 -0.000488300 4 6 0.014020603 -0.008142136 0.005654749 5 1 -0.000802574 0.000325180 -0.000487510 6 1 -0.000860877 0.000322150 -0.000219749 7 6 0.002084815 -0.005727091 -0.002611659 8 1 0.000430479 0.000195364 0.000574312 9 6 0.002163595 0.005699295 -0.002584513 10 1 0.000434907 -0.000184551 0.000566257 11 6 -0.015812122 0.003689772 -0.003229841 12 1 -0.000259374 0.000208338 -0.000173555 13 1 0.001144674 -0.000423190 0.000473994 14 6 -0.015787079 -0.003674507 -0.003249879 15 1 0.001139721 0.000424903 0.000476297 16 1 -0.000256315 -0.000205128 -0.000163582 ------------------------------------------------------------------- Cartesian Forces: Max 0.015812122 RMS 0.005068625 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 = 0.000020134 at pt 45 Maximum DWI gradient std dev = 0.028313917 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451419 0.706935 -0.237103 2 1 0 -1.340784 1.237100 -1.176159 3 1 0 -2.032648 1.241216 0.505089 4 6 0 -1.451581 -0.706762 -0.236866 5 1 0 -2.032725 -1.240679 0.505648 6 1 0 -1.341162 -1.237280 -1.175747 7 6 0 1.237703 0.693526 -0.285734 8 1 0 1.831819 1.228284 -1.025540 9 6 0 1.237492 -0.693554 -0.285954 10 1 0 1.831339 -1.228238 -1.026036 11 6 0 0.318472 -1.401485 0.505543 12 1 0 0.231208 -2.475319 0.399249 13 1 0 0.065716 -1.049475 1.502079 14 6 0 0.318488 1.401340 0.505663 15 1 0 0.065552 1.049188 1.502107 16 1 0 0.231305 2.475200 0.399521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084039 0.000000 3 H 1.083573 1.818045 0.000000 4 C 1.413698 2.161747 2.163967 0.000000 5 H 2.163977 3.073539 2.481895 1.083569 0.000000 6 H 2.161754 2.474380 3.073484 1.084038 1.818065 7 C 2.689596 2.781533 3.408895 3.032399 3.881125 8 H 3.416591 3.176189 4.156573 3.891931 4.834771 9 C 3.032161 3.341765 3.881095 2.689553 3.408855 10 H 3.891505 4.020297 4.834557 3.416473 4.156585 11 C 2.851224 3.541664 3.537179 2.041298 2.356690 12 H 3.655533 4.328409 4.353031 2.522739 2.580901 13 H 2.900247 3.792048 3.262573 2.333146 2.330855 14 C 2.041193 2.368265 2.356582 2.851068 3.536731 15 H 2.333065 3.030875 2.330958 2.899841 3.261776 16 H 2.522620 2.546983 2.580571 3.655404 4.352568 6 7 8 9 10 6 H 0.000000 7 C 3.342257 0.000000 8 H 4.021116 1.089153 0.000000 9 C 2.781515 1.387080 2.143286 0.000000 10 H 3.176044 2.143276 2.456522 1.089157 0.000000 11 C 2.368140 2.420780 3.398547 1.404361 2.159748 12 H 2.546704 3.394675 4.278862 2.157962 2.479328 13 H 3.030731 2.758239 3.833558 2.167211 3.088810 14 C 3.541736 1.404374 2.159792 2.420704 3.398456 15 H 3.791791 2.167212 3.088815 2.758216 3.833560 16 H 4.328583 2.157956 2.479364 3.394597 4.278759 11 12 13 14 15 11 C 0.000000 12 H 1.082605 0.000000 13 H 1.086684 1.810153 0.000000 14 C 2.802826 3.879102 2.657675 0.000000 15 H 2.657613 3.696740 2.098663 1.086687 0.000000 16 H 3.879114 4.950519 3.696808 1.082609 1.810160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259318 3.9382409 2.4885832 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2396851281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000208 0.000003 0.000165 Rot= 1.000000 -0.000001 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107295781827 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-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 0.029492375 0.016255754 0.012091267 2 1 -0.001755175 -0.000637303 -0.000541174 3 1 -0.001760016 -0.000645218 -0.000960716 4 6 0.029492368 -0.016262583 0.012078379 5 1 -0.001760367 0.000645668 -0.000961783 6 1 -0.001760790 0.000638032 -0.000542276 7 6 0.004009575 -0.010455387 -0.005175422 8 1 0.001037701 0.000454419 0.001253684 9 6 0.004051189 0.010443399 -0.005156345 10 1 0.001042724 -0.000454003 0.001253913 11 6 -0.032908257 0.007868344 -0.007428126 12 1 -0.000492102 0.000407727 -0.000360186 13 1 0.002350268 -0.000869132 0.001117256 14 6 -0.032899752 -0.007853062 -0.007429501 15 1 0.002349449 0.000869822 0.001118610 16 1 -0.000489189 -0.000406476 -0.000357578 ------------------------------------------------------------------- Cartesian Forces: Max 0.032908257 RMS 0.010510171 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010491645 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435817 0.715453 -0.230669 2 1 0 -1.351632 1.233248 -1.179958 3 1 0 -2.044048 1.237341 0.499431 4 6 0 -1.435978 -0.715284 -0.230437 5 1 0 -2.044124 -1.236804 0.499988 6 1 0 -1.352040 -1.233424 -1.179555 7 6 0 1.239794 0.688168 -0.288464 8 1 0 1.838732 1.231355 -1.017517 9 6 0 1.239600 -0.688201 -0.288677 10 1 0 1.838278 -1.231309 -1.018008 11 6 0 0.301095 -1.397385 0.501514 12 1 0 0.228169 -2.472971 0.397016 13 1 0 0.080201 -1.054787 1.509603 14 6 0 0.301114 1.397247 0.501633 15 1 0 0.080035 1.054504 1.509637 16 1 0 0.228281 2.472859 0.397300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084596 0.000000 3 H 1.084139 1.816536 0.000000 4 C 1.430737 2.169211 2.171451 0.000000 5 H 2.171453 3.066418 2.474146 1.084134 0.000000 6 H 2.169223 2.466672 3.066358 1.084592 1.816551 7 C 2.676374 2.794165 3.421401 3.022052 3.887325 8 H 3.407045 3.194497 4.168590 3.890067 4.844709 9 C 3.021831 3.346764 3.887309 2.676349 3.421374 10 H 3.889664 4.034327 4.844514 3.406950 4.168620 11 C 2.831437 3.532574 3.527248 2.004603 2.350710 12 H 3.650875 4.326509 4.351997 2.500510 2.588828 13 H 2.908712 3.810379 3.284316 2.332767 2.359070 14 C 2.004504 2.363516 2.350608 2.831289 3.526807 15 H 2.332686 3.052137 2.359167 2.908316 3.283525 16 H 2.500408 2.553527 2.588515 3.650762 4.351548 6 7 8 9 10 6 H 0.000000 7 C 3.347262 0.000000 8 H 4.035148 1.088713 0.000000 9 C 2.794196 1.376369 2.138893 0.000000 10 H 3.194406 2.138881 2.462664 1.088718 0.000000 11 C 2.363415 2.419659 3.403242 1.417087 2.167824 12 H 2.553256 3.389111 4.279819 2.163001 2.477190 13 H 3.052015 2.759637 3.834738 2.170807 3.083961 14 C 3.532667 1.417098 2.167857 2.419594 3.403159 15 H 3.810145 2.170809 3.083958 2.759627 3.834756 16 H 4.326710 2.162996 2.477215 3.389046 4.279726 11 12 13 14 15 11 C 0.000000 12 H 1.083109 0.000000 13 H 1.087387 1.808588 0.000000 14 C 2.794631 3.872319 2.660315 0.000000 15 H 2.660251 3.701750 2.109291 1.087392 0.000000 16 H 3.872331 4.945830 3.701815 1.083112 1.808591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371856 3.9730967 2.5034819 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3261993709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100375725306 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-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=1.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.82D-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 0.041961153 0.021935340 0.017456186 2 1 -0.002311852 -0.000964396 -0.000664124 3 1 -0.002371430 -0.000977651 -0.001338257 4 6 0.041959344 -0.021943640 0.017443026 5 1 -0.002371001 0.000976912 -0.001338334 6 1 -0.002317119 0.000965567 -0.000666173 7 6 0.004955484 -0.012413110 -0.006891228 8 1 0.001582433 0.000715428 0.001896388 9 6 0.004991048 0.012403841 -0.006874522 10 1 0.001587548 -0.000716004 0.001898019 11 6 -0.046274269 0.011434403 -0.011347014 12 1 -0.000733468 0.000573239 -0.000532226 13 1 0.003169904 -0.001233786 0.001418232 14 6 -0.046266489 -0.011418708 -0.011348950 15 1 0.003169805 0.001234600 0.001419629 16 1 -0.000731091 -0.000572036 -0.000530654 ------------------------------------------------------------------- Cartesian Forces: Max 0.046274269 RMS 0.014732780 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 = 0.000021080 at pt 28 Maximum DWI gradient std dev = 0.006502213 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78379 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419861 0.723521 -0.223986 2 1 0 -1.361532 1.228874 -1.182901 3 1 0 -2.054490 1.232927 0.493700 4 6 0 -1.420023 -0.723355 -0.223758 5 1 0 -2.054564 -1.232394 0.494257 6 1 0 -1.361962 -1.229045 -1.182508 7 6 0 1.241532 0.683819 -0.290993 8 1 0 1.846104 1.234754 -1.008739 9 6 0 1.241350 -0.683854 -0.291199 10 1 0 1.845671 -1.234711 -1.009223 11 6 0 0.283624 -1.393008 0.497034 12 1 0 0.224646 -2.470405 0.394514 13 1 0 0.093953 -1.060205 1.515865 14 6 0 0.283646 1.392876 0.497152 15 1 0 0.093787 1.059924 1.515905 16 1 0 0.224767 2.470298 0.394802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085496 0.000000 3 H 1.085044 1.814165 0.000000 4 C 1.446876 2.175907 2.178149 0.000000 5 H 2.178147 3.057939 2.465322 1.085039 0.000000 6 H 2.175921 2.457918 3.057870 1.085492 1.814180 7 C 2.662532 2.805090 3.432350 3.011400 3.892651 8 H 3.397605 3.212366 4.179947 3.888183 4.853970 9 C 3.011190 3.350919 3.892644 2.662520 3.432329 10 H 3.887798 4.047909 4.853790 3.397528 4.179987 11 C 2.810947 3.521787 3.516010 1.967331 2.343699 12 H 3.645286 4.323062 4.349594 2.477778 2.595653 13 H 2.915543 3.826442 3.304404 2.330640 2.385258 14 C 1.967234 2.357135 2.343603 2.810806 3.515576 15 H 2.330561 3.070839 2.385357 2.915156 3.303619 16 H 2.477686 2.558638 2.595357 3.645184 4.349157 6 7 8 9 10 6 H 0.000000 7 C 3.351422 0.000000 8 H 4.048726 1.088208 0.000000 9 C 2.805155 1.367673 2.135801 0.000000 10 H 3.212316 2.135789 2.469465 1.088212 0.000000 11 C 2.357053 2.419046 3.407906 1.428793 2.175743 12 H 2.558378 3.384244 4.280939 2.166945 2.474902 13 H 3.070735 2.761031 3.835426 2.173394 3.078155 14 C 3.521896 1.428804 2.175772 2.418988 3.407829 15 H 3.826228 2.173397 3.078150 2.761031 3.835456 16 H 4.323280 2.166941 2.474920 3.384186 4.280854 11 12 13 14 15 11 C 0.000000 12 H 1.083869 0.000000 13 H 1.088463 1.806426 0.000000 14 C 2.785884 3.865094 2.662961 0.000000 15 H 2.662896 3.706463 2.120129 1.088467 0.000000 16 H 3.865106 4.940703 3.706527 1.083873 1.806428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498595 4.0103694 2.5188427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4338943287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916016763659E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-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=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.09D-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 0.050513208 0.024464815 0.021342574 2 1 -0.002446410 -0.001252379 -0.000575935 3 1 -0.002529194 -0.001270784 -0.001561163 4 6 0.050511513 -0.024474907 0.021328472 5 1 -0.002528221 0.001269448 -0.001560948 6 1 -0.002451632 0.001254038 -0.000578180 7 6 0.004783204 -0.011847120 -0.007535601 8 1 0.001972779 0.000927153 0.002426869 9 6 0.004814951 0.011839491 -0.007520469 10 1 0.001978010 -0.000928247 0.002428914 11 6 -0.054811905 0.014254047 -0.014763316 12 1 -0.001004522 0.000721474 -0.000701058 13 1 0.003501896 -0.001456436 0.001367315 14 6 -0.054803275 -0.014237501 -0.014766330 15 1 0.003502103 0.001457246 0.001368882 16 1 -0.001002506 -0.000720336 -0.000700029 ------------------------------------------------------------------- Cartesian Forces: Max 0.054811905 RMS 0.017437432 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 = 0.000018821 at pt 45 Maximum DWI gradient std dev = 0.004529954 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04505 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403573 0.731062 -0.217055 2 1 0 -1.370205 1.224025 -1.184895 3 1 0 -2.063661 1.228027 0.488041 4 6 0 -1.403735 -0.730899 -0.216832 5 1 0 -2.063730 -1.227500 0.488599 6 1 0 -1.370653 -1.224189 -1.184510 7 6 0 1.242884 0.680398 -0.293298 8 1 0 1.853797 1.238450 -0.999215 9 6 0 1.242711 -0.680436 -0.293500 10 1 0 1.853383 -1.238412 -0.999692 11 6 0 0.266111 -1.388348 0.492080 12 1 0 0.220491 -2.467600 0.391674 13 1 0 0.106663 -1.065610 1.520748 14 6 0 0.266136 1.388220 0.492197 15 1 0 0.106498 1.065332 1.520793 16 1 0 0.220618 2.467497 0.391966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086665 0.000000 3 H 1.086209 1.810970 0.000000 4 C 1.461961 2.181742 2.183973 0.000000 5 H 2.183969 3.048202 2.455527 1.086204 0.000000 6 H 2.181757 2.448214 3.048123 1.086660 1.810984 7 C 2.648040 2.814020 3.441457 3.000367 3.896811 8 H 3.388167 3.229376 4.190288 3.886126 4.862255 9 C 3.000165 3.353935 3.896811 2.648038 3.441441 10 H 3.885758 4.060716 4.862089 3.388106 4.190335 11 C 2.789734 3.509169 3.503323 1.929555 2.335390 12 H 3.638622 4.317867 4.345606 2.454490 2.600944 13 H 2.920411 3.839800 3.322282 2.326482 2.408764 14 C 1.929462 2.348874 2.335302 2.789599 3.502896 15 H 2.326407 3.086516 2.408866 2.920033 3.321504 16 H 2.454406 2.561919 2.600663 3.638529 4.345179 6 7 8 9 10 6 H 0.000000 7 C 3.354443 0.000000 8 H 4.061527 1.087638 0.000000 9 C 2.814114 1.360834 2.133912 0.000000 10 H 3.229361 2.133901 2.476862 1.087642 0.000000 11 C 2.348808 2.418804 3.412444 1.439452 2.183414 12 H 2.561673 3.379995 4.282180 2.169874 2.472476 13 H 3.086427 2.762300 3.835542 2.174962 3.071402 14 C 3.509289 1.439462 2.183440 2.418751 3.412372 15 H 3.839603 2.174966 3.071395 2.762309 3.835583 16 H 4.318097 2.169870 2.472491 3.379943 4.282101 11 12 13 14 15 11 C 0.000000 12 H 1.084872 0.000000 13 H 1.089835 1.803702 0.000000 14 C 2.776568 3.857400 2.665451 0.000000 15 H 2.665384 3.710730 2.130942 1.089840 0.000000 16 H 3.857412 4.935096 3.710792 1.084876 1.803702 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643207 4.0503722 2.5348252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5665307768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817246450025E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-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 0.055841540 0.024714101 0.023965036 2 1 -0.002272884 -0.001477288 -0.000364404 3 1 -0.002358778 -0.001498767 -0.001640224 4 6 0.055840912 -0.024725703 0.023950170 5 1 -0.002357540 0.001496998 -0.001639914 6 1 -0.002277924 0.001479293 -0.000366685 7 6 0.003898182 -0.010030623 -0.007439471 8 1 0.002216988 0.001084802 0.002843792 9 6 0.003926871 0.010024100 -0.007425592 10 1 0.002222181 -0.001086193 0.002846041 11 6 -0.059524125 0.016347676 -0.017604414 12 1 -0.001284768 0.000845801 -0.000863096 13 1 0.003463081 -0.001555493 0.001103742 14 6 -0.059514245 -0.016330321 -0.017607901 15 1 0.003463492 0.001556307 0.001105344 16 1 -0.001282984 -0.000844688 -0.000862425 ------------------------------------------------------------------- Cartesian Forces: Max 0.059524125 RMS 0.018978921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014001 at pt 45 Maximum DWI gradient std dev = 0.003303757 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30630 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387002 0.738045 -0.209894 2 1 0 -1.377460 1.218765 -1.185925 3 1 0 -2.071363 1.222714 0.482601 4 6 0 -1.387164 -0.737885 -0.209675 5 1 0 -2.071428 -1.222193 0.483160 6 1 0 -1.377925 -1.218922 -1.185548 7 6 0 1.243846 0.677768 -0.295380 8 1 0 1.861705 1.242403 -0.988949 9 6 0 1.243681 -0.677807 -0.295579 10 1 0 1.861309 -1.242371 -0.989418 11 6 0 0.248611 -1.383431 0.486661 12 1 0 0.215621 -2.464562 0.388450 13 1 0 0.118115 -1.070913 1.524226 14 6 0 0.248639 1.383309 0.486777 15 1 0 0.117952 1.070638 1.524277 16 1 0 0.215754 2.464463 0.388744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088035 0.000000 3 H 1.087567 1.807068 0.000000 4 C 1.475930 2.186695 2.188909 0.000000 5 H 2.188903 3.037386 2.444907 1.087562 0.000000 6 H 2.186711 2.437687 3.037295 1.088030 1.807082 7 C 2.632927 2.820814 3.448599 2.988919 3.899618 8 H 3.378668 3.245234 4.199389 3.883807 4.869381 9 C 2.988725 3.355605 3.899624 2.632933 3.448585 10 H 3.883455 4.072520 4.869229 3.378621 4.199442 11 C 2.767865 3.494720 3.489167 1.891395 2.325638 12 H 3.630855 4.310854 4.339950 2.430656 2.604427 13 H 2.923162 3.850232 3.337592 2.320169 2.429156 14 C 1.891305 2.338633 2.325558 2.767736 3.488748 15 H 2.320097 3.098934 2.429262 2.922793 3.336822 16 H 2.430578 2.563137 2.604161 3.630769 4.339533 6 7 8 9 10 6 H 0.000000 7 C 3.356116 0.000000 8 H 4.073325 1.087015 0.000000 9 C 2.820934 1.355575 2.133055 0.000000 10 H 3.245251 2.133045 2.484774 1.087018 0.000000 11 C 2.338582 2.418806 3.416797 1.449127 2.190776 12 H 2.562904 3.376257 4.283505 2.171934 2.469932 13 H 3.098857 2.763353 3.835047 2.175573 3.063744 14 C 3.494851 1.449136 2.190800 2.418758 3.416730 15 H 3.850050 2.175578 3.063737 2.763368 3.835097 16 H 4.311094 2.171930 2.469944 3.376210 4.283432 11 12 13 14 15 11 C 0.000000 12 H 1.086084 0.000000 13 H 1.091438 1.800487 0.000000 14 C 2.766739 3.849269 2.667684 0.000000 15 H 2.667616 3.714470 2.141551 1.091443 0.000000 16 H 3.849279 4.929025 3.714530 1.086088 1.800485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807504 4.0932036 2.5514962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7258425571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712807363315E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=5.72D-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=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058690853 0.023606987 0.025577207 2 1 -0.001916546 -0.001635808 -0.000107258 3 1 -0.001996781 -0.001656134 -0.001605861 4 6 0.058691782 -0.023619795 0.025561940 5 1 -0.001995450 0.001654045 -0.001605561 6 1 -0.001921249 0.001638017 -0.000109485 7 6 0.002695151 -0.007929820 -0.006943907 8 1 0.002345260 0.001191924 0.003164199 9 6 0.002721223 0.007924099 -0.006930988 10 1 0.002350320 -0.001193486 0.003166561 11 6 -0.061478535 0.017729066 -0.019816991 12 1 -0.001548489 0.000937667 -0.001011969 13 1 0.003187998 -0.001565788 0.000746249 14 6 -0.061467247 -0.017711040 -0.019820399 15 1 0.003188571 0.001566616 0.000747817 16 1 -0.001546862 -0.000936549 -0.001011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.061478535 RMS 0.019695776 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 = 0.002475616 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56755 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370205 0.744472 -0.202523 2 1 0 -1.383211 1.213156 -1.186040 3 1 0 -2.077514 1.217065 0.477504 4 6 0 -1.370367 -0.744315 -0.202309 5 1 0 -2.077574 -1.216552 0.478064 6 1 0 -1.383692 -1.213305 -1.185671 7 6 0 1.244433 0.675772 -0.297252 8 1 0 1.869752 1.246574 -0.977928 9 6 0 1.244275 -0.675813 -0.297447 10 1 0 1.869372 -1.246547 -0.978389 11 6 0 0.231171 -1.378304 0.480802 12 1 0 0.210006 -2.461323 0.384810 13 1 0 0.128192 -1.076062 1.526355 14 6 0 0.231203 1.378187 0.480918 15 1 0 0.128031 1.075791 1.526411 16 1 0 0.210145 2.461227 0.385104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089559 0.000000 3 H 1.089067 1.802623 0.000000 4 C 1.488787 2.190795 2.192993 0.000000 5 H 2.192985 3.025700 2.433617 1.089062 0.000000 6 H 2.190811 2.426461 3.025598 1.089555 1.802636 7 C 2.617255 2.825463 3.453777 2.977053 3.900992 8 H 3.369077 3.259784 4.207144 3.881185 4.875272 9 C 2.976865 3.355814 3.901002 2.617269 3.453766 10 H 3.880848 4.083204 4.875133 3.369043 4.207201 11 C 2.745454 3.478542 3.473612 1.852973 2.314406 12 H 3.622036 4.302058 4.332653 2.406326 2.605989 13 H 2.923792 3.857713 3.350174 2.311713 2.446233 14 C 1.852888 2.326438 2.314335 2.745331 3.473201 15 H 2.311644 3.108072 2.446343 2.923433 3.349412 16 H 2.406255 2.562218 2.605736 3.621958 4.332246 6 7 8 9 10 6 H 0.000000 7 C 3.356329 0.000000 8 H 4.084000 1.086351 0.000000 9 C 2.825606 1.351586 2.133037 0.000000 10 H 3.259831 2.133028 2.493121 1.086354 0.000000 11 C 2.326401 2.418945 3.420939 1.457925 2.197795 12 H 2.561997 3.372924 4.284893 2.173300 2.467283 13 H 3.108008 2.764138 3.833941 2.175337 3.055243 14 C 3.478683 1.457934 2.197816 2.418901 3.420877 15 H 3.857545 2.175343 3.055237 2.764159 3.833998 16 H 4.302307 2.173295 2.467293 3.372881 4.284827 11 12 13 14 15 11 C 0.000000 12 H 1.087471 0.000000 13 H 1.093222 1.796877 0.000000 14 C 2.756491 3.840771 2.669623 0.000000 15 H 2.669553 3.717680 2.151853 1.093227 0.000000 16 H 3.840781 4.922550 3.717740 1.087474 1.796875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991863 4.1388204 2.5688557 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9120039876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606495498351E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=2.51D-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=1.56D-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 0.059552485 0.021737168 0.026344289 2 1 -0.001473113 -0.001733082 0.000144876 3 1 -0.001544613 -0.001746224 -0.001488231 4 6 0.059555195 -0.021750908 0.026329058 5 1 -0.001543281 0.001743915 -0.001488013 6 1 -0.001477363 0.001735374 0.000142769 7 6 0.001419974 -0.006015598 -0.006261829 8 1 0.002384894 0.001253766 0.003403037 9 6 0.001443739 0.006010491 -0.006249634 10 1 0.002389751 -0.001255418 0.003405472 11 6 -0.061366299 0.018414946 -0.021368589 12 1 -0.001774689 0.000991909 -0.001143115 13 1 0.002779668 -0.001518374 0.000371374 14 6 -0.061353569 -0.018396416 -0.021371462 15 1 0.002780388 0.001519229 0.000372871 16 1 -0.001773168 -0.000990777 -0.001142874 ------------------------------------------------------------------- Cartesian Forces: Max 0.061366299 RMS 0.019788711 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= -0.0038896527 Current lowest Hessian eigenvalue = 0.0003102097 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967057 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82881 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353240 0.750361 -0.194968 2 1 0 -1.387458 1.207242 -1.185328 3 1 0 -2.082119 1.211147 0.472845 4 6 0 -1.353401 -0.750209 -0.194758 5 1 0 -2.082174 -1.210642 0.473406 6 1 0 -1.387952 -1.207385 -1.184966 7 6 0 1.244665 0.674264 -0.298934 8 1 0 1.877898 1.250932 -0.966111 9 6 0 1.244513 -0.674307 -0.299125 10 1 0 1.877535 -1.250910 -0.966564 11 6 0 0.213833 -1.373023 0.474537 12 1 0 0.203652 -2.457928 0.380720 13 1 0 0.136862 -1.081048 1.527237 14 6 0 0.213868 1.372912 0.474652 15 1 0 0.136704 1.080779 1.527298 16 1 0 0.203796 2.457836 0.381016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091203 0.000000 3 H 1.090671 1.797806 0.000000 4 C 1.500570 2.194084 2.196279 0.000000 5 H 2.196269 3.013336 2.421789 1.090666 0.000000 6 H 2.194099 2.414627 3.013221 1.091199 1.797819 7 C 2.601098 2.828044 3.457076 2.964780 3.900928 8 H 3.359388 3.272998 4.213540 3.878253 4.879931 9 C 2.964599 3.354528 3.900943 2.601118 3.457067 10 H 3.877932 4.092744 4.879804 3.359366 4.213601 11 C 2.722631 3.460789 3.456781 1.814409 2.301743 12 H 3.612264 4.291575 4.323812 2.381574 2.605632 13 H 2.922405 3.862361 3.360026 2.301219 2.459975 14 C 1.814329 2.312407 2.301679 2.722514 3.456380 15 H 2.301154 3.114065 2.460089 2.922055 3.359273 16 H 2.381510 2.559200 2.605393 3.612192 4.323416 6 7 8 9 10 6 H 0.000000 7 C 3.355045 0.000000 8 H 4.093531 1.085659 0.000000 9 C 2.828208 1.348571 2.133680 0.000000 10 H 3.273072 2.133671 2.501842 1.085662 0.000000 11 C 2.312381 2.419144 3.424868 1.465967 2.204447 12 H 2.558991 3.369906 4.286338 2.174141 2.464539 13 H 3.114011 2.764642 3.832247 2.174380 3.045954 14 C 3.460938 1.465976 2.204467 2.419104 3.424811 15 H 3.862207 2.174386 3.045948 2.764668 3.832312 16 H 4.291830 2.174136 2.464546 3.369867 4.286277 11 12 13 14 15 11 C 0.000000 12 H 1.089001 0.000000 13 H 1.095148 1.792975 0.000000 14 C 2.745935 3.832005 2.671288 0.000000 15 H 2.671217 3.720426 2.161827 1.095153 0.000000 16 H 3.832014 4.915765 3.720484 1.089004 1.792973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195657 4.1871006 2.5868580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1241979416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501261622671E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=2.38D-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 0.058693627 0.019427630 0.026350238 2 1 -0.001010330 -0.001776576 0.000362009 3 1 -0.001071577 -0.001775293 -0.001312830 4 6 0.058698162 -0.019442008 0.026335488 5 1 -0.001070297 0.001772846 -0.001312729 6 1 -0.001014043 0.001778844 0.000360063 7 6 0.000207665 -0.004444063 -0.005505622 8 1 0.002356437 0.001275301 0.003569035 9 6 0.000229308 0.004439456 -0.005493970 10 1 0.002361043 -0.001276991 0.003571519 11 6 -0.059560905 0.018417423 -0.022232659 12 1 -0.001947824 0.001005393 -0.001253529 13 1 0.002310525 -0.001437496 0.000024802 14 6 -0.059546795 -0.018398600 -0.022234620 15 1 0.002311385 0.001438379 0.000026217 16 1 -0.001946381 -0.001004245 -0.001253410 ------------------------------------------------------------------- Cartesian Forces: Max 0.059560905 RMS 0.019355011 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660454 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09007 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336158 0.755735 -0.187247 2 1 0 -1.390258 1.201041 -1.183892 3 1 0 -2.085239 1.205004 0.468697 4 6 0 -1.336318 -0.755587 -0.187042 5 1 0 -2.085290 -1.204507 0.469259 6 1 0 -1.390764 -1.201175 -1.183537 7 6 0 1.244562 0.673120 -0.300446 8 1 0 1.886145 1.255461 -0.953413 9 6 0 1.244417 -0.673164 -0.300634 10 1 0 1.885798 -1.255446 -0.953857 11 6 0 0.196633 -1.367651 0.467896 12 1 0 0.196571 -2.454433 0.376135 13 1 0 0.144158 -1.085902 1.526992 14 6 0 0.196672 1.367545 0.468011 15 1 0 0.144003 1.085636 1.527059 16 1 0 0.196719 2.454345 0.376430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092944 0.000000 3 H 1.092350 1.792782 0.000000 4 C 1.511322 2.196591 2.198816 0.000000 5 H 2.198805 3.000439 2.409510 1.092345 0.000000 6 H 2.196605 2.402216 3.000312 1.092940 1.792794 7 C 2.584523 2.828685 3.458621 2.952119 3.899467 8 H 3.349624 3.284951 4.218630 3.875037 4.883415 9 C 2.951945 3.351761 3.899487 2.584548 3.458614 10 H 3.874731 4.101193 4.883299 3.349611 4.218696 11 C 2.699524 3.441628 3.438822 1.775810 2.287748 12 H 3.601643 4.279509 4.313548 2.356478 2.603435 13 H 2.919174 3.864380 3.367262 2.288849 2.470487 14 C 1.775738 2.296705 2.287693 2.699415 3.438430 15 H 2.288789 3.117135 2.470607 2.918834 3.366518 16 H 2.356421 2.554188 2.603210 3.601578 4.313163 6 7 8 9 10 6 H 0.000000 7 C 3.352280 0.000000 8 H 4.101970 1.084950 0.000000 9 C 2.828868 1.346284 2.134838 0.000000 10 H 3.285051 2.134829 2.510907 1.084952 0.000000 11 C 2.296688 2.419350 3.428599 1.473365 2.210713 12 H 2.553989 3.367141 4.287852 2.174607 2.461694 13 H 3.117089 2.764883 3.830002 2.172819 3.035897 14 C 3.441786 1.473372 2.210730 2.419314 3.428547 15 H 3.864239 2.172826 3.035892 2.764914 3.830073 16 H 4.279770 2.174603 2.461700 3.367105 4.287796 11 12 13 14 15 11 C 0.000000 12 H 1.090648 0.000000 13 H 1.097188 1.788881 0.000000 14 C 2.735196 3.823082 2.672752 0.000000 15 H 2.672679 3.722832 2.171538 1.097192 0.000000 16 H 3.823090 4.908777 3.722889 1.090651 1.788879 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417710 4.2378972 2.6054316 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3611296606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399692626539E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=9.85D-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 0.056219858 0.016833687 0.025620010 2 1 -0.000575388 -0.001772967 0.000527304 3 1 -0.000624240 -0.001749621 -0.001100088 4 6 0.056226108 -0.016848373 0.025606154 5 1 -0.000623034 0.001747104 -0.001100116 6 1 -0.000578518 0.001775121 0.000525543 7 6 -0.000867324 -0.003220352 -0.004728482 8 1 0.002274353 0.001259892 0.003664953 9 6 -0.000847716 0.003216174 -0.004717258 10 1 0.002278669 -0.001261584 0.003667471 11 6 -0.056224692 0.017733499 -0.022375042 12 1 -0.002056312 0.000975852 -0.001341118 13 1 0.001830780 -0.001341448 -0.000266897 14 6 -0.056209378 -0.017714652 -0.022375791 15 1 0.001831771 0.001342358 -0.000265565 16 1 -0.002054937 -0.000974691 -0.001341081 ------------------------------------------------------------------- Cartesian Forces: Max 0.056226108 RMS 0.018427851 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488748 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35135 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319004 0.760604 -0.179374 2 1 0 -1.391707 1.194528 -1.181839 3 1 0 -2.086967 1.198649 0.465115 4 6 0 -1.319161 -0.760461 -0.179172 5 1 0 -2.087013 -1.198161 0.465676 6 1 0 -1.392224 -1.194655 -1.181490 7 6 0 1.244141 0.672243 -0.301809 8 1 0 1.894541 1.260166 -0.939680 9 6 0 1.244001 -0.672288 -0.301994 10 1 0 1.894210 -1.260157 -0.940114 11 6 0 0.179607 -1.362256 0.460900 12 1 0 0.188761 -2.450900 0.370969 13 1 0 0.150160 -1.090708 1.525743 14 6 0 0.179651 1.362156 0.461014 15 1 0 0.150009 1.090445 1.525814 16 1 0 0.188915 2.450817 0.371265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094766 0.000000 3 H 1.094082 1.787697 0.000000 4 C 1.521065 2.198315 2.200623 0.000000 5 H 2.200611 2.987092 2.396810 1.094078 0.000000 6 H 2.198326 2.389184 2.986952 1.094762 1.787708 7 C 2.567588 2.827531 3.458548 2.939081 3.896670 8 H 3.339836 3.295813 4.222516 3.871587 4.885814 9 C 2.938914 3.347550 3.896692 2.567618 3.458543 10 H 3.871298 4.108669 4.885710 3.339833 4.222585 11 C 2.676251 3.421223 3.419884 1.737284 2.272557 12 H 3.590264 4.265940 4.301977 2.331110 2.599514 13 H 2.914313 3.864021 3.372065 2.274798 2.477950 14 C 1.737219 2.279525 2.272511 2.676150 3.419504 15 H 2.274744 3.117548 2.478074 2.913982 3.371332 16 H 2.331060 2.547304 2.599302 3.590206 4.301605 6 7 8 9 10 6 H 0.000000 7 C 3.348070 0.000000 8 H 4.109434 1.084229 0.000000 9 C 2.827732 1.344532 2.136405 0.000000 10 H 3.295937 2.136397 2.520323 1.084232 0.000000 11 C 2.279515 2.419534 3.432160 1.480202 2.216558 12 H 2.547116 3.364592 4.289464 2.174827 2.458732 13 H 3.117510 2.764912 3.827242 2.170757 3.025041 14 C 3.421388 1.480209 2.216573 2.419501 3.432113 15 H 3.863893 2.170766 3.025039 2.764947 3.827319 16 H 4.266207 2.174823 2.458737 3.364561 4.289414 11 12 13 14 15 11 C 0.000000 12 H 1.092391 0.000000 13 H 1.099317 1.784689 0.000000 14 C 2.724412 3.814130 2.674146 0.000000 15 H 2.674072 3.725090 2.181153 1.099320 0.000000 16 H 3.814137 4.901717 3.725146 1.092393 1.784687 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656598 4.2910704 2.6244885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6213493793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304307123140E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052121930 0.014015361 0.024136695 2 1 -0.000201415 -0.001726376 0.000631618 3 1 -0.000234431 -0.001673647 -0.000865794 4 6 0.052129598 -0.014029959 0.024124090 5 1 -0.000233311 0.001671128 -0.000865952 6 1 -0.000203944 0.001728340 0.000630059 7 6 -0.001757935 -0.002291830 -0.003950499 8 1 0.002148270 0.001208547 0.003687788 9 6 -0.001740328 0.002288041 -0.003939642 10 1 0.002152256 -0.001210207 0.003690328 11 6 -0.051384617 0.016340157 -0.021747691 12 1 -0.002090624 0.000901059 -0.001404118 13 1 0.001375600 -0.001243996 -0.000488493 14 6 -0.051368446 -0.016321644 -0.021747015 15 1 0.001376711 0.001244925 -0.000487245 16 1 -0.002089315 -0.000899899 -0.001404128 ------------------------------------------------------------------- Cartesian Forces: Max 0.052129598 RMS 0.017000757 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 = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001430942 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61262 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301823 0.764955 -0.171352 2 1 0 -1.391922 1.187634 -1.179268 3 1 0 -2.087405 1.192061 0.462154 4 6 0 -1.301978 -0.764817 -0.171155 5 1 0 -2.087446 -1.191583 0.462714 6 1 0 -1.392448 -1.187753 -1.178925 7 6 0 1.243403 0.671560 -0.303039 8 1 0 1.903203 1.265070 -0.924640 9 6 0 1.243269 -0.671606 -0.303220 10 1 0 1.902888 -1.265068 -0.925064 11 6 0 0.162798 -1.356924 0.453552 12 1 0 0.180189 -2.447410 0.365074 13 1 0 0.154983 -1.095618 1.523595 14 6 0 0.162848 1.356830 0.453667 15 1 0 0.154836 1.095359 1.523671 16 1 0 0.180348 2.447331 0.365369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096663 0.000000 3 H 1.095850 1.782689 0.000000 4 C 1.529771 2.199192 2.201669 0.000000 5 H 2.201655 2.973303 2.383644 1.095847 0.000000 6 H 2.199201 2.375387 2.973150 1.096659 1.782699 7 C 2.550341 2.824721 3.456981 2.925668 3.892588 8 H 3.330128 3.305856 4.225338 3.867993 4.887247 9 C 2.925507 3.341926 3.892614 2.550375 3.456978 10 H 3.867719 4.115354 4.887155 3.330134 4.225411 11 C 2.652921 3.399710 3.400119 1.698946 2.256329 12 H 3.578184 4.250890 4.289190 2.305532 2.593994 13 H 2.908068 3.861557 3.374675 2.259279 2.482573 14 C 1.698890 2.261065 2.256293 2.652829 3.399753 15 H 2.259232 3.115582 2.482703 2.907747 3.373954 16 H 2.305492 2.538656 2.593795 3.578134 4.288831 6 7 8 9 10 6 H 0.000000 7 C 3.342445 0.000000 8 H 4.116105 1.083503 0.000000 9 C 2.824938 1.343167 2.138316 0.000000 10 H 3.306004 2.138309 2.530139 1.083505 0.000000 11 C 2.261060 2.419687 3.435590 1.486533 2.221921 12 H 2.538475 3.362257 4.291230 2.174910 2.455622 13 H 3.115549 2.764809 3.824000 2.168272 3.013273 14 C 3.399883 1.486538 2.221933 2.419657 3.435547 15 H 3.861440 2.168283 3.013274 2.764848 3.824082 16 H 4.251161 2.174906 2.455626 3.362229 4.291185 11 12 13 14 15 11 C 0.000000 12 H 1.094208 0.000000 13 H 1.101514 1.780491 0.000000 14 C 2.713754 3.805311 2.675688 0.000000 15 H 2.675614 3.727493 2.190977 1.101517 0.000000 16 H 3.805318 4.894741 3.727549 1.094210 1.780489 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910776 4.3465072 2.6439222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9034109637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217733557116E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=9.46D-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=2.97D-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=2.29D-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 0.046308562 0.010985211 0.021853784 2 1 0.000087293 -0.001636826 0.000670192 3 1 0.000075072 -0.001548615 -0.000622016 4 6 0.046317104 -0.010999211 0.021842697 5 1 0.000076097 0.001546159 -0.000622291 6 1 0.000085356 0.001638542 0.000668844 7 6 -0.002423134 -0.001592035 -0.003172072 8 1 0.001983541 0.001118834 0.003627874 9 6 -0.002407564 0.001588621 -0.003161589 10 1 0.001987155 -0.001120432 0.003630424 11 6 -0.044983356 0.014194665 -0.020288228 12 1 -0.002041100 0.000778465 -0.001440532 13 1 0.000970280 -0.001155761 -0.000630822 14 6 -0.044966926 -0.014176981 -0.020286037 15 1 0.000971488 0.001156693 -0.000629665 16 1 -0.002039869 -0.000777330 -0.001440564 ------------------------------------------------------------------- Cartesian Forces: Max 0.046317104 RMS 0.015042752 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508796 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87390 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284675 0.768727 -0.163171 2 1 0 -1.391032 1.180212 -1.176265 3 1 0 -2.086650 1.185172 0.459897 4 6 0 -1.284825 -0.768594 -0.162978 5 1 0 -2.086687 -1.184706 0.460456 6 1 0 -1.391566 -1.180324 -1.175929 7 6 0 1.242335 0.671017 -0.304141 8 1 0 1.912363 1.270225 -0.907816 9 6 0 1.242207 -0.671065 -0.304318 10 1 0 1.912064 -1.270230 -0.908228 11 6 0 0.146275 -1.351784 0.445827 12 1 0 0.170751 -2.444078 0.358158 13 1 0 0.158773 -1.100912 1.520625 14 6 0 0.146332 1.351697 0.445943 15 1 0 0.158632 1.100658 1.520707 16 1 0 0.170916 2.444004 0.358454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098632 0.000000 3 H 1.097637 1.777903 0.000000 4 C 1.537321 2.199063 2.201840 0.000000 5 H 2.201825 2.958991 2.369878 1.097634 0.000000 6 H 2.199069 2.360537 2.958825 1.098629 1.777911 7 C 2.532824 2.820372 3.454019 2.911863 3.887249 8 H 3.320700 3.315507 4.227291 3.864399 4.887868 9 C 2.911709 3.334886 3.887278 2.532860 3.454018 10 H 3.864142 4.121523 4.887789 3.320714 4.227366 11 C 2.629651 3.377203 3.379689 1.660965 2.239253 12 H 3.565412 4.234277 4.275239 2.279809 2.586989 13 H 2.900735 3.857284 3.375389 2.242528 2.484567 14 C 1.660920 2.241530 2.239227 2.629569 3.379338 15 H 2.242489 3.111502 2.484703 2.900425 3.374682 16 H 2.279778 2.528283 2.586804 3.565370 4.274893 6 7 8 9 10 6 H 0.000000 7 C 3.335403 0.000000 8 H 4.122260 1.082780 0.000000 9 C 2.820605 1.342082 2.140543 0.000000 10 H 3.315678 2.140537 2.540454 1.082782 0.000000 11 C 2.241528 2.419818 3.438945 1.492368 2.226685 12 H 2.528108 3.360171 4.293244 2.174964 2.452310 13 H 3.111473 2.764708 3.820301 2.165413 3.000338 14 C 3.377385 1.492371 2.226695 2.419793 3.438908 15 H 3.857180 2.165426 3.000342 2.764751 3.820387 16 H 4.234553 2.174961 2.452313 3.360147 4.293206 11 12 13 14 15 11 C 0.000000 12 H 1.096080 0.000000 13 H 1.103759 1.776392 0.000000 14 C 2.703480 3.796868 2.677757 0.000000 15 H 2.677683 3.730525 2.201570 1.103761 0.000000 16 H 3.796874 4.888082 3.730579 1.096082 1.776390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178453 4.4041257 2.6635828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2057883285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142809027125E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-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 0.038637616 0.007749300 0.018707513 2 1 0.000270738 -0.001498272 0.000641040 3 1 0.000286412 -0.001370935 -0.000378324 4 6 0.038646150 -0.007762020 0.018698085 5 1 0.000287327 0.001368619 -0.000378693 6 1 0.000269360 0.001499690 0.000639906 7 6 -0.002810542 -0.001058093 -0.002378643 8 1 0.001780826 0.000983115 0.003465750 9 6 -0.002797087 0.001055063 -0.002368597 10 1 0.001784019 -0.000984609 0.003468289 11 6 -0.036925240 0.011241579 -0.017925169 12 1 -0.001895232 0.000605373 -0.001447369 13 1 0.000634000 -0.001085453 -0.000687940 14 6 -0.036909510 -0.011225422 -0.017921560 15 1 0.000635269 0.001086361 -0.000686887 16 1 -0.001894105 -0.000604297 -0.001447401 ------------------------------------------------------------------- Cartesian Forces: Max 0.038646150 RMS 0.012511970 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813229 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13516 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267670 0.771769 -0.154795 2 1 0 -1.389200 1.171997 -1.172901 3 1 0 -2.084783 1.177850 0.458517 4 6 0 -1.267816 -0.771642 -0.154606 5 1 0 -2.084814 -1.177397 0.459073 6 1 0 -1.389741 -1.172102 -1.172571 7 6 0 1.240895 0.670576 -0.305099 8 1 0 1.922495 1.275703 -0.888309 9 6 0 1.240773 -0.670625 -0.305271 10 1 0 1.922214 -1.275717 -0.888706 11 6 0 0.130175 -1.347077 0.437637 12 1 0 0.160221 -2.441112 0.349612 13 1 0 0.161732 -1.107158 1.516859 14 6 0 0.130239 1.346998 0.437755 15 1 0 0.161599 1.106909 1.516946 16 1 0 0.160392 2.441044 0.349908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100678 0.000000 3 H 1.099422 1.773526 0.000000 4 C 1.543410 2.197588 2.200880 0.000000 5 H 2.200865 2.943955 2.355248 1.099421 0.000000 6 H 2.197590 2.344100 2.943775 1.100676 1.773533 7 C 2.515100 2.814587 3.449720 2.897632 3.880632 8 H 3.311970 3.325518 4.228686 3.861092 4.887911 9 C 2.897486 3.326378 3.880664 2.515139 3.449720 10 H 3.860852 4.127654 4.887844 3.311991 4.228765 11 C 2.606617 3.353814 3.358829 1.623655 2.221582 12 H 3.551886 4.215840 4.260139 2.254031 2.578593 13 H 2.892746 3.851590 3.374638 2.224854 2.484113 14 C 1.623623 2.221155 2.221567 2.606546 3.358495 15 H 2.224825 3.105558 2.484257 2.892450 3.373948 16 H 2.254011 2.516080 2.578422 3.551854 4.259811 6 7 8 9 10 6 H 0.000000 7 C 3.326892 0.000000 8 H 4.128373 1.082077 0.000000 9 C 2.814834 1.341201 2.143099 0.000000 10 H 3.325711 2.143094 2.551420 1.082079 0.000000 11 C 2.221154 2.419976 3.442314 1.497641 2.230624 12 H 2.515911 3.358438 4.295669 2.175106 2.448713 13 H 3.105530 2.764862 3.816169 2.162186 2.985707 14 C 3.354005 1.497643 2.230630 2.419954 3.442282 15 H 3.851500 2.162201 2.985716 2.764909 3.816259 16 H 4.216121 2.175104 2.448716 3.358418 4.295637 11 12 13 14 15 11 C 0.000000 12 H 1.097981 0.000000 13 H 1.106019 1.772540 0.000000 14 C 2.694075 3.789253 2.681108 0.000000 15 H 2.681035 3.735120 2.214068 1.106020 0.000000 16 H 3.789258 4.882156 3.735173 1.097982 1.772540 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456718 4.4638352 2.6831817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5261274728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825744025983E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028972452 0.004368989 0.014640399 2 1 0.000328405 -0.001294858 0.000545401 3 1 0.000383767 -0.001129626 -0.000143769 4 6 0.028979688 -0.004379517 0.014632614 5 1 0.000384536 0.001127554 -0.000144201 6 1 0.000327524 0.001295946 0.000544481 7 6 -0.002832398 -0.000635166 -0.001537807 8 1 0.001532907 0.000784577 0.003164326 9 6 -0.002821181 0.000632553 -0.001528338 10 1 0.001535609 -0.000785904 0.003166821 11 6 -0.027152565 0.007437173 -0.014597412 12 1 -0.001633439 0.000380527 -0.001419083 13 1 0.000382423 -0.001040907 -0.000656249 14 6 -0.027138959 -0.007423522 -0.014592754 15 1 0.000383694 0.001041750 -0.000655336 16 1 -0.001632462 -0.000379567 -0.001419096 ------------------------------------------------------------------- Cartesian Forces: Max 0.028979688 RMS 0.009380472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625120 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39637 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251142 0.773716 -0.146135 2 1 0 -1.386764 1.162491 -1.169199 3 1 0 -2.081853 1.169884 0.458469 4 6 0 -1.251284 -0.773595 -0.145951 5 1 0 -2.081879 -1.169446 0.459021 6 1 0 -1.387311 -1.162588 -1.168877 7 6 0 1.239008 0.670215 -0.305808 8 1 0 1.934705 1.281554 -0.864215 9 6 0 1.238893 -0.670266 -0.305974 10 1 0 1.934444 -1.281579 -0.864593 11 6 0 0.114852 -1.343408 0.428726 12 1 0 0.148137 -2.439014 0.337902 13 1 0 0.164215 -1.115797 1.512205 14 6 0 0.114925 1.343337 0.428848 15 1 0 0.164092 1.115554 1.512299 16 1 0 0.148315 2.438954 0.338197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102814 0.000000 3 H 1.101170 1.769888 0.000000 4 C 1.547311 2.194042 2.198244 0.000000 5 H 2.198230 2.927834 2.339330 1.101170 0.000000 6 H 2.194041 2.325079 2.927639 1.102813 1.769893 7 C 2.497409 2.807571 3.444111 2.883001 3.872674 8 H 3.305020 3.337566 4.230212 3.858765 4.887873 9 C 2.882864 3.316358 3.872709 2.497452 3.444114 10 H 3.858546 4.134814 4.887822 3.305051 4.230293 11 C 2.584302 3.329826 3.338118 1.587850 2.203816 12 H 3.537500 4.195010 4.244000 2.228477 2.568938 13 H 2.885062 3.845264 3.373354 2.206858 2.481333 14 C 1.587832 2.200347 2.203813 2.584245 3.337804 15 H 2.206840 3.098030 2.481487 2.884782 3.372686 16 H 2.228469 2.501613 2.568784 3.537478 4.243691 6 7 8 9 10 6 H 0.000000 7 C 3.316867 0.000000 8 H 4.135510 1.081457 0.000000 9 C 2.807833 1.340481 2.146017 0.000000 10 H 3.337784 2.146013 2.563134 1.081458 0.000000 11 C 2.200346 2.420319 3.445865 1.502123 2.233252 12 H 2.501448 3.357330 4.298783 2.175498 2.444697 13 H 3.098002 2.765897 3.811732 2.158519 2.968225 14 C 3.330029 1.502123 2.233255 2.420302 3.445841 15 H 3.845190 2.158537 2.968239 2.765947 3.811825 16 H 4.195298 2.175497 2.444700 3.357314 4.298759 11 12 13 14 15 11 C 0.000000 12 H 1.099868 0.000000 13 H 1.108228 1.769222 0.000000 14 C 2.686744 3.783589 2.687644 0.000000 15 H 2.687573 3.743583 2.231351 1.108228 0.000000 16 H 3.783593 4.877967 3.743634 1.099868 1.769223 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737045 4.5252041 2.7018730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8571758466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400061689453E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=5.66D-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 0.017374940 0.001122443 0.009682139 2 1 0.000232966 -0.000992932 0.000393114 3 1 0.000352455 -0.000802286 0.000069121 4 6 0.017379272 -0.001129632 0.009675832 5 1 0.000353007 0.000800626 0.000068666 6 1 0.000232499 0.000993681 0.000392411 7 6 -0.002313508 -0.000276051 -0.000585481 8 1 0.001212306 0.000487907 0.002649558 9 6 -0.002304712 0.000273920 -0.000576882 10 1 0.001214408 -0.000488945 0.002651946 11 6 -0.015878226 0.002847122 -0.010331322 12 1 -0.001221951 0.000111854 -0.001343299 13 1 0.000227596 -0.001028638 -0.000538407 14 6 -0.015868625 -0.002837312 -0.010326421 15 1 0.000228779 0.001029339 -0.000537698 16 1 -0.001221204 -0.000111096 -0.001343279 ------------------------------------------------------------------- Cartesian Forces: Max 0.017379272 RMS 0.005718402 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 = 0.005012812 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65730 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236773 0.773701 -0.137079 2 1 0 -1.385378 1.151019 -1.164971 3 1 0 -2.077988 1.161303 0.461389 4 6 0 -1.236913 -0.773587 -0.136902 5 1 0 -2.078008 -1.160885 0.461934 6 1 0 -1.385930 -1.151108 -1.164658 7 6 0 1.236756 0.669943 -0.305634 8 1 0 1.952038 1.287137 -0.831344 9 6 0 1.236651 -0.669995 -0.305789 10 1 0 1.951806 -1.287176 -0.831689 11 6 0 0.101769 -1.342966 0.418307 12 1 0 0.133964 -2.439544 0.317940 13 1 0 0.167161 -1.131886 1.506231 14 6 0 0.101850 1.342904 0.418435 15 1 0 0.167054 1.131652 1.506335 16 1 0 0.134152 2.439494 0.318236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104995 0.000000 3 H 1.102743 1.767728 0.000000 4 C 1.547287 2.187024 2.192979 0.000000 5 H 2.192969 2.910576 2.322187 1.102744 0.000000 6 H 2.187019 2.302126 2.910363 1.104994 1.767730 7 C 2.481436 2.800979 3.437629 2.869021 3.863774 8 H 3.303655 3.356811 4.234159 3.859823 4.889442 9 C 2.868893 3.305952 3.863812 2.481485 3.437635 10 H 3.859629 4.146405 4.889412 3.303700 4.234243 11 C 2.565234 3.307315 3.320325 1.557086 2.187803 12 H 3.522911 4.171279 4.228405 2.204903 2.559008 13 H 2.881451 3.841530 3.375071 2.190819 2.476323 14 C 1.557081 2.180789 2.187812 2.565194 3.320035 15 H 2.190815 3.089708 2.476491 2.881195 3.374434 16 H 2.204907 2.483756 2.558873 3.522904 4.228123 6 7 8 9 10 6 H 0.000000 7 C 3.306452 0.000000 8 H 4.147067 1.081170 0.000000 9 C 2.801260 1.339938 2.149035 0.000000 10 H 3.357062 2.149033 2.574313 1.081171 0.000000 11 C 2.180788 2.421588 3.450010 1.505046 2.233438 12 H 2.483595 3.357663 4.302836 2.176295 2.440112 13 H 3.089678 2.770104 3.808112 2.154198 2.945326 14 C 3.307532 1.505046 2.233439 2.421577 3.449996 15 H 3.841478 2.154221 2.945350 2.770156 3.808205 16 H 4.171575 2.176295 2.440117 3.357653 4.302821 11 12 13 14 15 11 C 0.000000 12 H 1.101632 0.000000 13 H 1.110139 1.767231 0.000000 14 C 2.685871 3.783919 2.704100 0.000000 15 H 2.704035 3.763884 2.263539 1.110138 0.000000 16 H 3.783922 4.879038 3.763931 1.101631 1.767233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972791 4.5841242 2.7155313 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1558654953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165336195380E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=9.83D-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 0.005266686 -0.000925874 0.004426562 2 1 -0.000044681 -0.000540533 0.000228705 3 1 0.000194013 -0.000369069 0.000234929 4 6 0.005267286 0.000923004 0.004421649 5 1 0.000194251 0.000368098 0.000234481 6 1 -0.000044821 0.000540998 0.000228253 7 6 -0.000908191 0.000045105 0.000580241 8 1 0.000730774 0.000037777 0.001784941 9 6 -0.000902098 -0.000046680 0.000587306 10 1 0.000732029 -0.000038240 0.001787082 11 6 -0.004779259 -0.001777974 -0.005697130 12 1 -0.000624029 -0.000131777 -0.001187019 13 1 0.000157931 -0.001035657 -0.000374989 14 6 -0.004775136 0.001782542 -0.005693462 15 1 0.000158868 0.001036068 -0.000374600 16 1 -0.000623623 0.000132211 -0.001186950 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697130 RMS 0.002190068 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014472449 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91521 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231992 0.771954 -0.129108 2 1 0 -1.392848 1.141500 -1.159466 3 1 0 -2.074547 1.155699 0.471416 4 6 0 -1.232130 -0.771844 -0.128943 5 1 0 -2.074561 -1.155300 0.471944 6 1 0 -1.393399 -1.141576 -1.159167 7 6 0 1.236501 0.669813 -0.301890 8 1 0 1.974810 1.287417 -0.794796 9 6 0 1.236409 -0.669868 -0.302027 10 1 0 1.974617 -1.287471 -0.795089 11 6 0 0.096235 -1.351037 0.405940 12 1 0 0.122886 -2.446540 0.281153 13 1 0 0.171317 -1.165565 1.498618 14 6 0 0.096324 1.350982 0.406074 15 1 0 0.171236 1.165336 1.498731 16 1 0 0.123082 2.446500 0.281453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106380 0.000000 3 H 1.103535 1.767680 0.000000 4 C 1.543798 2.179150 2.187583 0.000000 5 H 2.187578 2.898538 2.311000 1.103537 0.000000 6 H 2.179145 2.283076 2.898317 1.106378 1.767681 7 C 2.476640 2.805602 3.434695 2.863988 3.859144 8 H 3.315482 3.390486 4.244754 3.868899 4.895805 9 C 2.863871 3.305941 3.859189 2.476700 3.434705 10 H 3.868734 4.168032 4.895799 3.315547 4.244842 11 C 2.560772 3.298576 3.316671 1.544706 2.180601 12 H 3.516065 4.152934 4.223865 2.192910 2.555870 13 H 2.893570 3.851567 3.389294 2.184865 2.469439 14 C 1.544706 2.170813 2.180616 2.560747 3.316404 15 H 2.184870 3.084305 2.469617 2.893341 3.388694 16 H 2.192918 2.465221 2.555744 3.516072 4.223611 6 7 8 9 10 6 H 0.000000 7 C 3.306423 0.000000 8 H 4.168646 1.081430 0.000000 9 C 2.805903 1.339680 2.149191 0.000000 10 H 3.390778 2.149191 2.574888 1.081432 0.000000 11 C 2.170816 2.425915 3.454309 1.505060 2.230433 12 H 2.465071 3.360317 4.304616 2.176372 2.435292 13 H 3.084272 2.782994 3.811752 2.149991 2.920247 14 C 3.298803 1.505061 2.230434 2.425909 3.454304 15 H 3.851539 2.150016 2.920283 2.783038 3.811832 16 H 4.153239 2.176375 2.435299 3.360312 4.304610 11 12 13 14 15 11 C 0.000000 12 H 1.102909 0.000000 13 H 1.110848 1.767898 0.000000 14 C 2.702020 3.799669 2.744501 0.000000 15 H 2.744441 3.811887 2.330901 1.110845 0.000000 16 H 3.799672 4.893040 3.811933 1.102908 1.767899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963058 4.6134769 2.7083244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162618373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586115046389E-03 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=2.84D-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=9.37D-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 -0.000128955 -0.000306958 0.001845360 2 1 -0.000301817 -0.000149557 0.000178078 3 1 0.000075913 -0.000070506 0.000304488 4 6 -0.000128717 0.000306695 0.001842179 5 1 0.000075975 0.000070165 0.000304016 6 1 -0.000301655 0.000149907 0.000177823 7 6 0.000618469 0.000146449 0.001527983 8 1 0.000259509 -0.000239868 0.000834969 9 6 0.000621878 -0.000147556 0.001532766 10 1 0.000259844 0.000240027 0.000836522 11 6 -0.000439778 -0.003135846 -0.003415799 12 1 -0.000154932 -0.000055022 -0.000940061 13 1 0.000068452 -0.000932342 -0.000337026 14 6 -0.000438424 0.003136833 -0.003414439 15 1 0.000069039 0.000932376 -0.000336919 16 1 -0.000154802 0.000055203 -0.000939941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415799 RMS 0.001135067 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029679767 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16554 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233800 0.771452 -0.122965 2 1 0 -1.408613 1.137567 -1.152723 3 1 0 -2.071529 1.153542 0.486010 4 6 0 -1.233936 -0.771341 -0.122810 5 1 0 -2.071539 -1.153154 0.486516 6 1 0 -1.409153 -1.137628 -1.152435 7 6 0 1.239306 0.669695 -0.295292 8 1 0 1.992358 1.283468 -0.770719 9 6 0 1.239223 -0.669752 -0.295413 10 1 0 1.992191 -1.283530 -0.770969 11 6 0 0.095012 -1.361836 0.393499 12 1 0 0.118507 -2.454508 0.240475 13 1 0 0.173456 -1.203940 1.490251 14 6 0 0.095106 1.361783 0.393635 15 1 0 0.173396 1.203708 1.490369 16 1 0 0.118710 2.454475 0.240781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106797 0.000000 3 H 1.103917 1.767812 0.000000 4 C 1.542793 2.176043 2.185726 0.000000 5 H 2.185723 2.893783 2.306696 1.103919 0.000000 6 H 2.176039 2.275195 2.893563 1.106796 1.767812 7 C 2.481190 2.822333 3.436011 2.867623 3.859494 8 H 3.330141 3.425466 4.255752 3.879562 4.902349 9 C 2.867517 3.318496 3.859547 2.481255 3.436020 10 H 3.879418 4.192006 4.902360 3.330217 4.255839 11 C 2.565813 3.301319 3.321082 1.543166 2.178565 12 H 3.516766 4.144406 4.227833 2.189550 2.559367 13 H 2.912904 3.869226 3.406784 2.184000 2.459688 14 C 1.543165 2.168563 2.178579 2.565792 3.320827 15 H 2.184008 3.081081 2.459866 2.912687 3.406208 16 H 2.189557 2.451288 2.559240 3.516780 4.227596 6 7 8 9 10 6 H 0.000000 7 C 3.318952 0.000000 8 H 4.192575 1.081589 0.000000 9 C 2.822639 1.339447 2.146671 0.000000 10 H 3.425776 2.146670 2.566998 1.081590 0.000000 11 C 2.168570 2.431247 3.457305 1.504260 2.227421 12 H 2.451146 3.362124 4.301894 2.174519 2.430000 13 H 3.081045 2.799055 3.821987 2.147047 2.902972 14 C 3.301543 1.504261 2.227424 2.431240 3.457299 15 H 3.869203 2.147072 2.903016 2.799081 3.822044 16 H 4.144710 2.174523 2.430010 3.362120 4.301890 11 12 13 14 15 11 C 0.000000 12 H 1.103585 0.000000 13 H 1.110833 1.768863 0.000000 14 C 2.723620 3.819435 2.791352 0.000000 15 H 2.791287 3.866237 2.407648 1.110830 0.000000 16 H 3.819440 4.908983 3.866287 1.103584 1.768864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809384 4.6164769 2.6886705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1092293606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139393014024E-03 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=9.40D-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 -0.000515811 0.000002204 0.001322723 2 1 -0.000315595 -0.000064621 0.000180724 3 1 0.000087232 -0.000042698 0.000275813 4 6 -0.000514892 -0.000001907 0.001320646 5 1 0.000087255 0.000042473 0.000275378 6 1 -0.000315278 0.000064904 0.000180483 7 6 0.000769721 0.000063156 0.001575597 8 1 0.000217125 -0.000129426 0.000456428 9 6 0.000771445 -0.000063889 0.001578771 10 1 0.000217311 0.000129467 0.000457267 11 6 -0.000192734 -0.002406815 -0.002748850 12 1 -0.000065660 0.000061968 -0.000736487 13 1 0.000013566 -0.000741473 -0.000326772 14 6 -0.000192030 0.002407059 -0.002748665 15 1 0.000013938 0.000741378 -0.000326654 16 1 -0.000065593 -0.000061780 -0.000736402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748850 RMS 0.000917090 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 = 0.025182238 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42616 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236556 0.771258 -0.116930 2 1 0 -1.427268 1.135000 -1.144944 3 1 0 -2.067841 1.151493 0.502635 4 6 0 -1.236687 -0.771146 -0.116783 5 1 0 -2.067846 -1.151116 0.503115 6 1 0 -1.427788 -1.135046 -1.144667 7 6 0 1.243122 0.669542 -0.287854 8 1 0 2.008582 1.279575 -0.749202 9 6 0 1.243045 -0.669602 -0.287962 10 1 0 2.008433 -1.279645 -0.749420 11 6 0 0.094025 -1.372103 0.380456 12 1 0 0.115243 -2.461009 0.198875 13 1 0 0.174480 -1.242480 1.480786 14 6 0 0.094122 1.372052 0.380591 15 1 0 0.174437 1.242241 1.480907 16 1 0 0.115451 2.460983 0.199187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107020 0.000000 3 H 1.104298 1.767802 0.000000 4 C 1.542404 2.174127 2.184270 0.000000 5 H 2.184267 2.890116 2.302609 1.104300 0.000000 6 H 2.174122 2.270046 2.889902 1.107018 1.767801 7 C 2.487642 2.842927 3.437968 2.873029 3.860432 8 H 3.345007 3.461586 4.266231 3.890653 4.908546 9 C 2.872934 3.334903 3.860492 2.487707 3.437974 10 H 3.890527 4.217937 4.908572 3.345086 4.266312 11 C 2.571349 3.305563 3.325226 1.542462 2.176595 12 H 3.517761 4.137206 4.231819 2.187005 2.564032 13 H 2.932381 3.887476 3.422848 2.183066 2.447900 14 C 1.542460 2.167505 2.176608 2.571328 3.324980 15 H 2.183074 3.077670 2.448073 2.932169 3.422291 16 H 2.187012 2.438216 2.563905 3.517779 4.231598 6 7 8 9 10 6 H 0.000000 7 C 3.335330 0.000000 8 H 4.218463 1.082087 0.000000 9 C 2.843226 1.339144 2.144314 0.000000 10 H 3.461899 2.144312 2.559221 1.082088 0.000000 11 C 2.167512 2.436263 3.460211 1.503509 2.224888 12 H 2.438079 3.362940 4.298321 2.172117 2.424676 13 H 3.077631 2.815299 3.833737 2.144409 2.887661 14 C 3.305777 1.503510 2.224892 2.436255 3.460204 15 H 3.887449 2.144432 2.887710 2.815309 3.833773 16 H 4.137506 2.172122 2.424688 3.362937 4.298318 11 12 13 14 15 11 C 0.000000 12 H 1.104146 0.000000 13 H 1.110857 1.769638 0.000000 14 C 2.744155 3.837424 2.837721 0.000000 15 H 2.837650 3.919334 2.484722 1.110854 0.000000 16 H 3.837430 4.921993 3.919391 1.104144 1.769638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664494 4.6144299 2.6679095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9855362938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716555992710E-03 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=9.46D-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 -0.000455248 0.000027524 0.001008985 2 1 -0.000255913 -0.000046237 0.000171386 3 1 0.000091099 -0.000038251 0.000213852 4 6 -0.000454284 -0.000027175 0.001007537 5 1 0.000091072 0.000038060 0.000213518 6 1 -0.000255602 0.000046439 0.000171145 7 6 0.000644111 0.000059788 0.001278494 8 1 0.000156067 -0.000088264 0.000344298 9 6 0.000645035 -0.000060406 0.001280432 10 1 0.000156142 0.000088265 0.000344775 11 6 -0.000136160 -0.001725411 -0.002147201 12 1 -0.000045187 0.000124284 -0.000555030 13 1 -0.000000202 -0.000566238 -0.000314962 14 6 -0.000135815 0.001725554 -0.002147368 15 1 0.000000042 0.000566177 -0.000314844 16 1 -0.000045156 -0.000124109 -0.000555016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147368 RMS 0.000705198 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 = 0.033027668 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68742 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239504 0.771061 -0.110867 2 1 0 -1.446679 1.132777 -1.136590 3 1 0 -2.063693 1.149442 0.519870 4 6 0 -1.239629 -0.770947 -0.110729 5 1 0 -2.063694 -1.149077 0.520323 6 1 0 -1.447177 -1.132806 -1.136324 7 6 0 1.247188 0.669379 -0.280233 8 1 0 2.024478 1.276018 -0.727317 9 6 0 1.247117 -0.669442 -0.280330 10 1 0 2.024341 -1.276096 -0.727511 11 6 0 0.093041 -1.381700 0.367153 12 1 0 0.112135 -2.466072 0.157241 13 1 0 0.175244 -1.280556 1.470405 14 6 0 0.093140 1.381649 0.367287 15 1 0 0.175216 1.280313 1.470529 16 1 0 0.112348 2.466053 0.157554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107189 0.000000 3 H 1.104667 1.767722 0.000000 4 C 1.542008 2.172424 2.182804 0.000000 5 H 2.182801 2.886681 2.298519 1.104669 0.000000 6 H 2.172418 2.265583 2.886473 1.107187 1.767721 7 C 2.494526 2.864438 3.439849 2.878807 3.861297 8 H 3.359846 3.498135 4.276054 3.901876 4.914351 9 C 2.878723 3.352268 3.861363 2.494588 3.439850 10 H 3.901766 4.244760 4.914389 3.359924 4.276126 11 C 2.576539 3.309769 3.328889 1.541881 2.174645 12 H 3.518216 4.129844 4.235289 2.184610 2.569151 13 H 2.951451 3.905282 3.438205 2.182098 2.435732 14 C 1.541879 2.166708 2.174657 2.576518 3.328653 15 H 2.182105 3.073984 2.435897 2.951242 3.437666 16 H 2.184617 2.425489 2.569026 3.518236 4.235083 6 7 8 9 10 6 H 0.000000 7 C 3.352666 0.000000 8 H 4.245245 1.082624 0.000000 9 C 2.864725 1.338821 2.142172 0.000000 10 H 3.498442 2.142170 2.552114 1.082625 0.000000 11 C 2.166716 2.440919 3.462915 1.502810 2.222467 12 H 2.425358 3.363151 4.294501 2.169685 2.419785 13 H 3.073941 2.831262 3.845220 2.141832 2.872283 14 C 3.309971 1.502810 2.222472 2.440910 3.462907 15 H 3.905251 2.141853 2.872336 2.831258 3.845240 16 H 4.130136 2.169691 2.419797 3.363149 4.294500 11 12 13 14 15 11 C 0.000000 12 H 1.104668 0.000000 13 H 1.110925 1.770264 0.000000 14 C 2.763349 3.853497 2.882871 0.000000 15 H 2.882794 3.970404 2.560869 1.110922 0.000000 16 H 3.853506 4.932125 3.970467 1.104667 1.770264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536931 4.6108746 2.6477408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8649707212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115188481931E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=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=8.70D-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 -0.000330593 0.000039141 0.000744069 2 1 -0.000185240 -0.000036317 0.000150514 3 1 0.000084741 -0.000031167 0.000149611 4 6 -0.000329865 -0.000038892 0.000743063 5 1 0.000084678 0.000031010 0.000149388 6 1 -0.000185000 0.000036441 0.000150290 7 6 0.000467880 0.000067971 0.000957578 8 1 0.000090673 -0.000069864 0.000268235 9 6 0.000468367 -0.000068450 0.000958682 10 1 0.000090684 0.000069863 0.000268509 11 6 -0.000091381 -0.001208290 -0.001581266 12 1 -0.000031425 0.000160846 -0.000394745 13 1 -0.000005528 -0.000417829 -0.000293879 14 6 -0.000091206 0.001208432 -0.001581472 15 1 -0.000005364 0.000417828 -0.000293794 16 1 -0.000031422 -0.000160725 -0.000394781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581472 RMS 0.000516072 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 = 0.045053961 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94872 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242410 0.770863 -0.104764 2 1 0 -1.466175 1.130673 -1.127839 3 1 0 -2.059158 1.147443 0.537245 4 6 0 -1.242529 -0.770748 -0.104634 5 1 0 -2.059155 -1.147089 0.537672 6 1 0 -1.466651 -1.130689 -1.127583 7 6 0 1.251221 0.669213 -0.272517 8 1 0 2.039923 1.272676 -0.704944 9 6 0 1.251152 -0.669278 -0.272607 10 1 0 2.039795 -1.272760 -0.705120 11 6 0 0.092063 -1.390872 0.353708 12 1 0 0.109127 -2.469937 0.115505 13 1 0 0.175913 -1.318595 1.459203 14 6 0 0.092164 1.390824 0.353841 15 1 0 0.175897 1.318351 1.459330 16 1 0 0.109343 2.469924 0.115817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107347 0.000000 3 H 1.105018 1.767601 0.000000 4 C 1.541612 2.170799 2.181364 0.000000 5 H 2.181361 2.883358 2.294532 1.105019 0.000000 6 H 2.170793 2.261362 2.883158 1.107345 1.767599 7 C 2.501333 2.885959 3.441370 2.884521 3.861858 8 H 3.374277 3.534364 4.284995 3.912857 4.919533 9 C 2.884447 3.369735 3.861928 2.501392 3.441365 10 H 3.912760 4.271652 4.919580 3.374352 4.285057 11 C 2.581495 3.313801 3.332338 1.541353 2.172789 12 H 3.518232 4.122120 4.238485 2.182356 2.574800 13 H 2.970433 3.922774 3.453533 2.181216 2.423668 14 C 1.541350 2.165982 2.172800 2.581473 3.332112 15 H 2.181222 3.070028 2.423824 2.970228 3.453014 16 H 2.182362 2.412992 2.574676 3.518255 4.238294 6 7 8 9 10 6 H 0.000000 7 C 3.370105 0.000000 8 H 4.272101 1.083149 0.000000 9 C 2.886233 1.338491 2.140154 0.000000 10 H 3.534660 2.140153 2.545436 1.083150 0.000000 11 C 2.165989 2.445354 3.465457 1.502151 2.220074 12 H 2.412867 3.362915 4.290485 2.167308 2.415395 13 H 3.069983 2.847195 3.856520 2.139373 2.856650 14 C 3.313993 1.502151 2.220079 2.445345 3.465450 15 H 3.922739 2.139392 2.856705 2.847183 3.856529 16 H 4.122404 2.167314 2.415407 3.362915 4.290486 11 12 13 14 15 11 C 0.000000 12 H 1.105175 0.000000 13 H 1.111024 1.770756 0.000000 14 C 2.781696 3.868147 2.927420 0.000000 15 H 2.927340 4.020130 2.636945 1.111022 0.000000 16 H 3.868158 4.939861 4.020198 1.105174 1.770757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416621 4.6071061 2.6283630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7488878478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000078 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146092470089E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=5.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.46D-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 -0.000199856 0.000050565 0.000507411 2 1 -0.000117993 -0.000028701 0.000126642 3 1 0.000074956 -0.000024397 0.000090652 4 6 -0.000199402 -0.000050414 0.000506774 5 1 0.000074875 0.000024279 0.000090529 6 1 -0.000117839 0.000028761 0.000126453 7 6 0.000289940 0.000077173 0.000665424 8 1 0.000031623 -0.000056910 0.000196816 9 6 0.000290165 -0.000077492 0.000665978 10 1 0.000031605 0.000056918 0.000196969 11 6 -0.000049837 -0.000807434 -0.001061221 12 1 -0.000019746 0.000186965 -0.000252862 13 1 -0.000009540 -0.000290232 -0.000272659 14 6 -0.000049758 0.000807558 -0.001061375 15 1 -0.000009432 0.000290267 -0.000272616 16 1 -0.000019762 -0.000186905 -0.000252914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061375 RMS 0.000351177 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 = 0.066068171 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.21003 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245144 0.770678 -0.098633 2 1 0 -1.485458 1.128620 -1.118777 3 1 0 -2.054241 1.145487 0.554568 4 6 0 -1.245258 -0.770563 -0.098510 5 1 0 -2.054235 -1.145145 0.554972 6 1 0 -1.485913 -1.128623 -1.118531 7 6 0 1.255065 0.669047 -0.264712 8 1 0 2.054712 1.269463 -0.682315 9 6 0 1.254999 -0.669115 -0.264796 10 1 0 2.054589 -1.269554 -0.682478 11 6 0 0.091104 -1.399796 0.340188 12 1 0 0.106230 -2.472732 0.073567 13 1 0 0.176505 -1.356931 1.447207 14 6 0 0.091207 1.399750 0.340319 15 1 0 0.176500 1.356689 1.447337 16 1 0 0.106450 2.472727 0.073877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107505 0.000000 3 H 1.105347 1.767451 0.000000 4 C 1.541241 2.169224 2.179957 0.000000 5 H 2.179955 2.880095 2.290632 1.105348 0.000000 6 H 2.169218 2.257244 2.879902 1.107504 1.767449 7 C 2.507780 2.907078 3.442344 2.889934 3.861948 8 H 3.387997 3.569753 4.292872 3.923307 4.923886 9 C 2.889867 3.386922 3.862022 2.507834 3.442333 10 H 3.923220 4.298084 4.923941 3.388068 4.292924 11 C 2.586326 3.317682 3.335706 1.540862 2.171050 12 H 3.517893 4.113987 4.241522 2.180255 2.581056 13 H 2.989553 3.940096 3.469169 2.180477 2.411874 14 C 1.540858 2.165259 2.171060 2.586304 3.335489 15 H 2.180482 3.065788 2.412022 2.989354 3.468669 16 H 2.180260 2.400670 2.580933 3.517920 4.241345 6 7 8 9 10 6 H 0.000000 7 C 3.387269 0.000000 8 H 4.298503 1.083663 0.000000 9 C 2.907338 1.338162 2.138211 0.000000 10 H 3.570036 2.138209 2.539017 1.083664 0.000000 11 C 2.165266 2.449658 3.467883 1.501517 2.217675 12 H 2.400551 3.362295 4.286252 2.164993 2.411502 13 H 3.065741 2.863311 3.867877 2.137100 2.840843 14 C 3.317864 1.501518 2.217680 2.449649 3.467876 15 H 3.940060 2.137117 2.840899 2.863292 3.867878 16 H 4.114265 2.164999 2.411513 3.362296 4.286255 11 12 13 14 15 11 C 0.000000 12 H 1.105670 0.000000 13 H 1.111135 1.771111 0.000000 14 C 2.799546 3.881687 2.971829 0.000000 15 H 2.971747 4.068986 2.713620 1.111133 0.000000 16 H 3.881700 4.945459 4.069057 1.105669 1.771113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296378 4.6038722 2.6098351 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6374567313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165880458681E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=5.28D-06 Max=4.96D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.17D-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 -0.000086596 0.000060635 0.000298202 2 1 -0.000058665 -0.000022279 0.000102864 3 1 0.000063716 -0.000018474 0.000039065 4 6 -0.000086377 -0.000060543 0.000297905 5 1 0.000063635 0.000018398 0.000039029 6 1 -0.000058591 0.000022293 0.000102723 7 6 0.000134767 0.000085559 0.000405245 8 1 -0.000016804 -0.000045880 0.000130827 9 6 0.000134860 -0.000085732 0.000405488 10 1 -0.000016833 0.000045895 0.000130901 11 6 -0.000013691 -0.000482003 -0.000596475 12 1 -0.000009897 0.000206430 -0.000126684 13 1 -0.000012992 -0.000177021 -0.000252919 14 6 -0.000013681 0.000482071 -0.000596536 15 1 -0.000012929 0.000177065 -0.000252904 16 1 -0.000009924 -0.000206414 -0.000126730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596536 RMS 0.000211380 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 = 0.109275396 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47136 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247664 0.770511 -0.092479 2 1 0 -1.504431 1.126598 -1.109434 3 1 0 -2.048946 1.143570 0.571786 4 6 0 -1.247775 -0.770395 -0.092360 5 1 0 -2.048936 -1.143234 0.572177 6 1 0 -1.504875 -1.126594 -1.109191 7 6 0 1.258674 0.668883 -0.256818 8 1 0 2.068784 1.266349 -0.659531 9 6 0 1.258609 -0.668954 -0.256898 10 1 0 2.068665 -1.266446 -0.659685 11 6 0 0.090168 -1.408526 0.326613 12 1 0 0.103456 -2.474478 0.031417 13 1 0 0.177012 -1.395639 1.434386 14 6 0 0.090273 1.408480 0.326744 15 1 0 0.177016 1.395396 1.434521 16 1 0 0.103678 2.474479 0.031727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107666 0.000000 3 H 1.105656 1.767282 0.000000 4 C 1.540905 2.167693 2.178584 0.000000 5 H 2.178583 2.876880 2.286804 1.105657 0.000000 6 H 2.167687 2.253192 2.876689 1.107665 1.767279 7 C 2.513775 2.927662 3.442712 2.894970 3.861513 8 H 3.400916 3.604138 4.299642 3.933138 4.927353 9 C 2.894909 3.403706 3.861591 2.513827 3.442697 10 H 3.933058 4.323881 4.927415 3.400984 4.299686 11 C 2.591067 3.321419 3.339029 1.540402 2.169434 12 H 3.517218 4.105434 4.244420 2.178312 2.587937 13 H 3.008858 3.957266 3.485191 2.179886 2.400408 14 C 1.540399 2.164520 2.169443 2.591046 3.338817 15 H 2.179891 3.061245 2.400549 3.008662 3.484701 16 H 2.178316 2.388524 2.587813 3.517248 4.244253 6 7 8 9 10 6 H 0.000000 7 C 3.404039 0.000000 8 H 4.324281 1.084169 0.000000 9 C 2.927914 1.337837 2.136327 0.000000 10 H 3.604413 2.136325 2.532795 1.084170 0.000000 11 C 2.164527 2.453859 3.470210 1.500902 2.215270 12 H 2.388410 3.361298 4.281788 2.162735 2.408113 13 H 3.061195 2.879656 3.879365 2.135033 2.824920 14 C 3.321597 1.500902 2.215275 2.453850 3.470202 15 H 3.957229 2.135049 2.824977 2.879633 3.879360 16 H 4.105711 2.162741 2.408124 3.361301 4.281792 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 H 1.111247 1.771334 0.000000 14 C 2.817006 3.894195 3.016203 0.000000 15 H 3.016120 4.117042 2.791036 1.111245 0.000000 16 H 3.894209 4.948957 4.117117 1.106150 1.771336 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174106 4.6014090 2.5921636 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307434563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175972853572E-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 0.000001567 0.000068634 0.000115514 2 1 -0.000008301 -0.000016728 0.000080567 3 1 0.000052039 -0.000013421 -0.000005087 4 6 0.000001602 -0.000068600 0.000115535 5 1 0.000052001 0.000013397 -0.000005070 6 1 -0.000008290 0.000016715 0.000080517 7 6 0.000011024 0.000092977 0.000175293 8 1 -0.000055159 -0.000036411 0.000072133 9 6 0.000011033 -0.000093040 0.000175321 10 1 -0.000055185 0.000036434 0.000072162 11 6 0.000016516 -0.000211068 -0.000189674 12 1 -0.000001774 0.000219739 -0.000014942 13 1 -0.000015892 -0.000075097 -0.000233838 14 6 0.000016484 0.000211059 -0.000189650 15 1 -0.000015861 0.000075130 -0.000233807 16 1 -0.000001804 -0.000219720 -0.000014974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233838 RMS 0.000105426 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 = 0.228349818 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73270 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499236 0.683678 -0.256365 2 1 0 -1.309472 1.245771 -1.163221 3 1 0 -2.000327 1.249871 0.519237 4 6 0 -1.499400 -0.683497 -0.256098 5 1 0 -2.000353 -1.249348 0.519813 6 1 0 -1.309705 -1.245929 -1.162778 7 6 0 1.232178 0.711405 -0.278411 8 1 0 1.815033 1.220098 -1.046259 9 6 0 1.231883 -0.711406 -0.278666 10 1 0 1.814464 -1.220117 -1.046722 11 6 0 0.370289 -1.415247 0.518411 12 1 0 0.244490 -2.483966 0.408321 13 1 0 0.024324 -1.036632 1.475560 14 6 0 0.370288 1.415077 0.518541 15 1 0 0.024189 1.036313 1.475574 16 1 0 0.244527 2.483811 0.408507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083672 0.000000 3 H 1.083156 1.818780 0.000000 4 C 1.367175 2.140331 2.142425 0.000000 5 H 2.142467 3.087967 2.499219 1.083134 0.000000 6 H 2.140301 2.491701 3.087904 1.083689 1.818824 7 C 2.731643 2.743797 3.372725 3.067209 3.864062 8 H 3.449066 3.126799 4.124153 3.903011 4.807070 9 C 3.066882 3.327381 3.863992 2.731519 3.372581 10 H 3.902525 3.981602 4.806838 3.448876 4.124042 11 C 2.915627 3.567982 3.566885 2.151989 2.376440 12 H 3.676460 4.335376 4.358101 2.593125 2.564378 13 H 2.877546 3.735176 3.200291 2.333470 2.249005 14 C 2.151870 2.382978 2.376365 2.915444 3.566385 15 H 2.333407 2.964079 2.249189 2.877110 3.199453 16 H 2.592922 2.533374 2.564028 3.676251 4.357563 6 7 8 9 10 6 H 0.000000 7 C 3.327827 0.000000 8 H 3.982317 1.089990 0.000000 9 C 2.743545 1.422811 2.158696 0.000000 10 H 3.126430 2.158735 2.440214 1.089999 0.000000 11 C 2.382739 2.429079 3.388291 1.368601 2.138542 12 H 2.533103 3.414312 4.278142 2.142164 2.485817 13 H 2.963827 2.755170 3.828713 2.154363 3.098415 14 C 3.567936 1.368628 2.138669 2.428954 3.388206 15 H 3.734810 2.154360 3.098474 2.755069 3.828647 16 H 4.335382 2.142133 2.485921 3.414160 4.278022 11 12 13 14 15 11 C 0.000000 12 H 1.081715 0.000000 13 H 1.085898 1.811698 0.000000 14 C 2.830324 3.902629 2.654516 0.000000 15 H 2.654447 3.685096 2.072945 1.085890 0.000000 16 H 3.902633 4.967777 3.685188 1.081719 1.811748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3832769 3.8273160 2.4372562 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9239951273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000870 -0.000003 -0.002918 Rot= 0.999999 0.000002 0.001448 -0.000001 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877624638 A.U. after 17 cycles NFock= 16 Conv=0.84D-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=5.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.76D-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=4.45D-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=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010453461 -0.002429808 -0.004138442 2 1 0.000371675 0.000018974 0.000288914 3 1 0.000460581 0.000020640 0.000053506 4 6 -0.010427655 0.002430632 -0.004164189 5 1 0.000451001 -0.000019052 0.000053919 6 1 0.000360096 -0.000020664 0.000293893 7 6 -0.000196003 0.002534789 0.000623036 8 1 -0.000244860 -0.000149195 -0.000287073 9 6 -0.000120748 -0.002562870 0.000648688 10 1 -0.000241810 0.000160452 -0.000295887 11 6 0.010090472 -0.003789161 0.003806957 12 1 0.000419618 -0.000208373 0.000279940 13 1 -0.000502053 0.000064488 -0.000623791 14 6 0.010117989 0.003801365 0.003792499 15 1 -0.000507617 -0.000063573 -0.000622463 16 1 0.000422775 0.000211358 0.000290493 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453461 RMS 0.003363771 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 = 0.000023523 at pt 19 Maximum DWI gradient std dev = 0.033029171 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516549 0.678633 -0.263220 2 1 0 -1.302652 1.247796 -1.160034 3 1 0 -1.993725 1.251986 0.521821 4 6 0 -1.516694 -0.678452 -0.262973 5 1 0 -1.993847 -1.251419 0.522359 6 1 0 -1.303006 -1.247988 -1.159597 7 6 0 1.231553 0.716022 -0.277048 8 1 0 1.811110 1.217629 -1.052258 9 6 0 1.231356 -0.716058 -0.277262 10 1 0 1.810608 -1.217561 -1.052774 11 6 0 0.387441 -1.421298 0.524125 12 1 0 0.253838 -2.488695 0.414015 13 1 0 0.014035 -1.034614 1.467271 14 6 0 0.387467 1.421152 0.524262 15 1 0 0.013845 1.034314 1.467266 16 1 0 0.253964 2.488580 0.414326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083501 0.000000 3 H 1.082922 1.818306 0.000000 4 C 1.357085 2.135641 2.137768 0.000000 5 H 2.137767 3.090998 2.503405 1.082918 0.000000 6 H 2.135640 2.495784 3.090976 1.083498 1.818309 7 C 2.748392 2.735808 3.365690 3.081821 3.861746 8 H 3.462140 3.115773 4.117727 3.910547 4.801387 9 C 3.081614 3.325238 3.861720 2.748344 3.365700 10 H 3.910105 3.972641 4.801142 3.461988 4.117774 11 C 2.941905 3.580066 3.580001 2.190222 2.387341 12 H 3.691190 4.343001 4.365301 2.621083 2.568010 13 H 2.876195 3.720993 3.186458 2.337461 2.229675 14 C 2.190146 2.392364 2.387195 2.941751 3.579566 15 H 2.337348 2.946429 2.229705 2.875733 3.185632 16 H 2.621011 2.537954 2.567650 3.691078 4.364851 6 7 8 9 10 6 H 0.000000 7 C 3.325691 0.000000 8 H 3.973476 1.090159 0.000000 9 C 2.735773 1.432080 2.162378 0.000000 10 H 3.115595 2.162360 2.435190 1.090164 0.000000 11 C 2.392189 2.433627 3.387588 1.360800 2.133899 12 H 2.537592 3.421068 4.279240 2.139076 2.488129 13 H 2.946279 2.754946 3.827546 2.150987 3.100286 14 C 3.580138 1.360804 2.133916 2.433569 3.387504 15 H 3.720673 2.150989 3.100285 2.754907 3.827519 16 H 4.343194 2.139075 2.488150 3.421008 4.279137 11 12 13 14 15 11 C 0.000000 12 H 1.081347 0.000000 13 H 1.085579 1.811410 0.000000 14 C 2.842450 3.913683 2.656972 0.000000 15 H 2.656901 3.684906 2.068928 1.085583 0.000000 16 H 3.913697 4.977276 3.684991 1.081348 1.811416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606233 3.7812424 2.4149130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7307293030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000346 0.000003 -0.000119 Rot= 1.000000 -0.000001 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543720758 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.74D-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=8.56D-08 Max=9.86D-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 -0.016023155 -0.003378241 -0.006362463 2 1 0.000381152 0.000083729 0.000286495 3 1 0.000434906 0.000088927 0.000079407 4 6 -0.016020126 0.003379952 -0.006363549 5 1 0.000432478 -0.000088938 0.000078985 6 1 0.000380597 -0.000084394 0.000285311 7 6 -0.000050951 0.003467504 0.000844539 8 1 -0.000279224 -0.000218532 -0.000432222 9 6 -0.000023778 -0.003476341 0.000857106 10 1 -0.000277218 0.000218642 -0.000430634 11 6 0.015319223 -0.005882925 0.005789682 12 1 0.000832893 -0.000402350 0.000505810 13 1 -0.000633737 0.000051849 -0.000722949 14 6 0.015325157 0.005888618 0.005800405 15 1 -0.000634132 -0.000050904 -0.000724053 16 1 0.000835915 0.000403403 0.000508130 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023155 RMS 0.005111932 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 = 0.000017249 at pt 45 Maximum DWI gradient std dev = 0.020729009 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52229 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534270 0.674805 -0.270239 2 1 0 -1.298627 1.249576 -1.157777 3 1 0 -1.989893 1.253800 0.523175 4 6 0 -1.534413 -0.674624 -0.269991 5 1 0 -1.990036 -1.253230 0.523702 6 1 0 -1.298982 -1.249770 -1.157343 7 6 0 1.231523 0.719800 -0.276090 8 1 0 1.808073 1.215056 -1.057872 9 6 0 1.231347 -0.719843 -0.276293 10 1 0 1.807596 -1.214991 -1.058370 11 6 0 0.404400 -1.427779 0.530358 12 1 0 0.266117 -2.494320 0.421100 13 1 0 0.006185 -1.033962 1.460005 14 6 0 0.404431 1.427636 0.530505 15 1 0 0.005992 1.033671 1.459996 16 1 0 0.266272 2.494213 0.421433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083334 0.000000 3 H 1.082743 1.817544 0.000000 4 C 1.349429 2.132206 2.134337 0.000000 5 H 2.134335 3.093454 2.507030 1.082740 0.000000 6 H 2.132207 2.499346 3.093438 1.083334 1.817548 7 C 2.766165 2.731245 3.361770 3.097557 3.861471 8 H 3.476132 3.108498 4.114092 3.919675 4.797858 9 C 3.097373 3.325116 3.861451 2.766136 3.361815 10 H 3.919253 3.966434 4.797617 3.475997 4.114173 11 C 2.969892 3.594208 3.594935 2.228631 2.400798 12 H 3.709811 4.354083 4.375889 2.651567 2.577024 13 H 2.878651 3.710777 3.177394 2.344238 2.215770 14 C 2.228566 2.404664 2.400637 2.969748 3.594518 15 H 2.344121 2.932811 2.215772 2.878189 3.176584 16 H 2.651529 2.547928 2.576675 3.709725 4.375467 6 7 8 9 10 6 H 0.000000 7 C 3.325549 0.000000 8 H 3.967247 1.090354 0.000000 9 C 2.731233 1.439644 2.165020 0.000000 10 H 3.108349 2.165003 2.430047 1.090357 0.000000 11 C 2.404482 2.438563 3.387823 1.354880 2.130327 12 H 2.547532 3.427631 4.280707 2.137006 2.490315 13 H 2.932668 2.755206 3.826824 2.148121 3.101622 14 C 3.594294 1.354883 2.130339 2.438521 3.387754 15 H 3.710461 2.148123 3.101621 2.755178 3.826803 16 H 4.354304 2.137005 2.490329 3.427587 4.280618 11 12 13 14 15 11 C 0.000000 12 H 1.081004 0.000000 13 H 1.085316 1.810948 0.000000 14 C 2.855415 3.925919 2.661210 0.000000 15 H 2.661145 3.686962 2.067633 1.085318 0.000000 16 H 3.925935 4.988533 3.687045 1.081005 1.810951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352563 3.7316143 2.3907333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4971742647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000377 0.000000 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580331829 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=5.27D-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=4.26D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.63D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018582074 -0.002844673 -0.007354848 2 1 0.000179927 0.000094074 0.000199844 3 1 0.000204944 0.000099614 -0.000002547 4 6 -0.018580209 0.002846003 -0.007354562 5 1 0.000203296 -0.000099406 -0.000003260 6 1 0.000179989 -0.000094072 0.000199809 7 6 0.000408847 0.003229873 0.000637679 8 1 -0.000231695 -0.000234385 -0.000449563 9 6 0.000427683 -0.003235538 0.000647248 10 1 -0.000229552 0.000234129 -0.000448084 11 6 0.017285017 -0.006999334 0.006925220 12 1 0.001225916 -0.000538784 0.000697932 13 1 -0.000505321 -0.000055207 -0.000664347 14 6 0.017290696 0.007002485 0.006934447 15 1 -0.000505437 0.000055886 -0.000664550 16 1 0.001227973 0.000539335 0.000699582 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582074 RMS 0.005837438 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 = 0.000010750 at pt 45 Maximum DWI gradient std dev = 0.011154112 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78346 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552263 0.672070 -0.277342 2 1 0 -1.297655 1.251072 -1.156628 3 1 0 -1.989228 1.255335 0.523135 4 6 0 -1.552404 -0.671887 -0.277094 5 1 0 -1.989387 -1.254762 0.523654 6 1 0 -1.298007 -1.251266 -1.156193 7 6 0 1.231980 0.722793 -0.275480 8 1 0 1.805947 1.212566 -1.062894 9 6 0 1.231819 -0.722841 -0.275676 10 1 0 1.805493 -1.212505 -1.063374 11 6 0 0.421095 -1.434518 0.536955 12 1 0 0.281615 -2.500769 0.429589 13 1 0 0.001045 -1.034834 1.454084 14 6 0 0.421131 1.434378 0.537110 15 1 0 0.000852 1.034550 1.454074 16 1 0 0.281790 2.500667 0.429938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083149 0.000000 3 H 1.082543 1.816561 0.000000 4 C 1.343958 2.129847 2.131987 0.000000 5 H 2.131984 3.095327 2.510097 1.082541 0.000000 6 H 2.129847 2.502338 3.095316 1.083150 1.816564 7 C 2.784706 2.730303 3.361186 3.114150 3.863489 8 H 3.490960 3.105257 4.113475 3.930289 4.796812 9 C 3.113983 3.327258 3.863473 2.784690 3.361255 10 H 3.929885 3.963261 4.796577 3.490842 4.113582 11 C 2.999156 3.610363 3.611809 2.266933 2.417212 12 H 3.732261 4.368809 4.390193 2.684741 2.592071 13 H 2.885156 3.705106 3.173756 2.354127 2.208141 14 C 2.266877 2.420037 2.417040 2.999021 3.611406 15 H 2.354009 2.923828 2.208124 2.884697 3.172961 16 H 2.684727 2.563850 2.591729 3.732193 4.389792 6 7 8 9 10 6 H 0.000000 7 C 3.327672 0.000000 8 H 3.964052 1.090567 0.000000 9 C 2.730305 1.445634 2.166826 0.000000 10 H 3.105130 2.166811 2.425071 1.090569 0.000000 11 C 2.419844 2.443681 3.388862 1.350602 2.127651 12 H 2.563429 3.433900 4.282517 2.135724 2.492141 13 H 2.923684 2.756056 3.826703 2.145743 3.102450 14 C 3.610457 1.350604 2.127658 2.443650 3.388804 15 H 3.704792 2.145746 3.102449 2.756036 3.826686 16 H 4.369047 2.135723 2.492149 3.433868 4.282440 11 12 13 14 15 11 C 0.000000 12 H 1.080682 0.000000 13 H 1.085042 1.810325 0.000000 14 C 2.868896 3.939087 2.667268 0.000000 15 H 2.667210 3.691460 2.069384 1.085044 0.000000 16 H 3.939104 5.001436 3.691539 1.080682 1.810326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079067 3.6791152 2.3650848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2269551700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103397909969 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=9.20D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019259081 -0.002087900 -0.007594471 2 1 -0.000077181 0.000087088 0.000088156 3 1 -0.000077827 0.000093817 -0.000105733 4 6 -0.019258076 0.002089509 -0.007593487 5 1 -0.000079160 -0.000093679 -0.000106252 6 1 -0.000076728 -0.000087058 0.000088318 7 6 0.000799439 0.002652963 0.000416440 8 1 -0.000156630 -0.000227777 -0.000409126 9 6 0.000812855 -0.002656684 0.000423853 10 1 -0.000154711 0.000227432 -0.000407581 11 6 0.017516215 -0.007284679 0.007295542 12 1 0.001538267 -0.000615584 0.000828406 13 1 -0.000294183 -0.000180133 -0.000528735 14 6 0.017521067 0.007286102 0.007303745 15 1 -0.000293976 0.000180761 -0.000528709 16 1 0.001539710 0.000615821 0.000829635 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259081 RMS 0.005979781 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007658324 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04465 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570372 0.670125 -0.284461 2 1 0 -1.299561 1.252320 -1.156541 3 1 0 -1.991560 1.256633 0.521809 4 6 0 -1.570512 -0.669940 -0.284212 5 1 0 -1.991733 -1.256058 0.522323 6 1 0 -1.299908 -1.252514 -1.156104 7 6 0 1.232790 0.725152 -0.275089 8 1 0 1.804653 1.210173 -1.067285 9 6 0 1.232640 -0.725202 -0.275278 10 1 0 1.804219 -1.210115 -1.067748 11 6 0 0.437516 -1.441295 0.543716 12 1 0 0.300116 -2.507816 0.439236 13 1 0 -0.001578 -1.037141 1.449565 14 6 0 0.437556 1.441156 0.543879 15 1 0 -0.001768 1.036863 1.449557 16 1 0 0.300304 2.507716 0.439598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082964 0.000000 3 H 1.082342 1.815417 0.000000 4 C 1.340065 2.128251 2.130407 0.000000 5 H 2.130405 3.096715 2.512691 1.082340 0.000000 6 H 2.128250 2.504833 3.096706 1.082965 1.815420 7 C 2.803718 2.732704 3.363622 3.131273 3.867635 8 H 3.506459 3.105783 4.115655 3.942051 4.798092 9 C 3.131117 3.331555 3.867620 2.803711 3.363711 10 H 3.941662 3.962943 4.797861 3.506355 4.115784 11 C 3.029123 3.628205 3.630386 2.304915 2.436394 12 H 3.757894 4.386809 4.407911 2.720371 2.612733 13 H 2.895292 3.703806 3.175242 2.366934 2.206449 14 C 2.304866 2.438168 2.436214 3.028993 3.629995 15 H 2.366819 2.919321 2.206420 2.894839 3.174462 16 H 2.720373 2.585198 2.612395 3.757839 4.407524 6 7 8 9 10 6 H 0.000000 7 C 3.331952 0.000000 8 H 3.963712 1.090801 0.000000 9 C 2.732711 1.450354 2.167983 0.000000 10 H 3.105673 2.167970 2.420288 1.090803 0.000000 11 C 2.437964 2.448754 3.390379 1.347503 2.125591 12 H 2.584757 3.439800 4.284470 2.134911 2.493463 13 H 2.919170 2.757494 3.827195 2.143755 3.102852 14 C 3.628302 1.347504 2.125596 2.448731 3.390331 15 H 3.703495 2.143758 3.102851 2.757479 3.827182 16 H 4.387057 2.134910 2.493467 3.439775 4.284404 11 12 13 14 15 11 C 0.000000 12 H 1.080399 0.000000 13 H 1.084761 1.809605 0.000000 14 C 2.882451 3.952748 2.674894 0.000000 15 H 2.674843 3.698193 2.074004 1.084762 0.000000 16 H 3.952765 5.015532 3.698266 1.080399 1.809606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797570 3.6248285 2.3385599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9300508544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100217865554 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=2.40D-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=7.83D-06 Max=8.26D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.72D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-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 -0.018869257 -0.001446749 -0.007404844 2 1 -0.000309125 0.000074189 -0.000014589 3 1 -0.000331193 0.000082123 -0.000197002 4 6 -0.018868742 0.001448446 -0.007403690 5 1 -0.000332306 -0.000081982 -0.000197382 6 1 -0.000308572 -0.000074158 -0.000014312 7 6 0.001057498 0.002056790 0.000270683 8 1 -0.000083702 -0.000211570 -0.000346720 9 6 0.001067418 -0.002059293 0.000276636 10 1 -0.000082008 0.000211235 -0.000345276 11 6 0.016864705 -0.007040921 0.007166225 12 1 0.001750598 -0.000638971 0.000896093 13 1 -0.000088095 -0.000288371 -0.000378165 14 6 0.016868891 0.007041325 0.007173273 15 1 -0.000087725 0.000288909 -0.000377990 16 1 0.001751614 0.000638997 0.000897061 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869257 RMS 0.005805203 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= -0.0001497499 Current lowest Hessian eigenvalue = 0.0000209602 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005491850 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30587 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588503 0.668728 -0.291550 2 1 0 -1.304002 1.253358 -1.157403 3 1 0 -1.996565 1.257737 0.519371 4 6 0 -1.588644 -0.668542 -0.291300 5 1 0 -1.996749 -1.257159 0.519880 6 1 0 -1.304341 -1.253552 -1.156963 7 6 0 1.233859 0.727010 -0.274816 8 1 0 1.804077 1.207872 -1.071070 9 6 0 1.233717 -0.727063 -0.275000 10 1 0 1.803661 -1.207817 -1.071516 11 6 0 0.453673 -1.447955 0.550505 12 1 0 0.321256 -2.515228 0.449755 13 1 0 -0.002011 -1.040715 1.446375 14 6 0 0.453717 1.447816 0.550674 15 1 0 -0.002196 1.040443 1.446369 16 1 0 0.321455 2.515127 0.450126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082790 0.000000 3 H 1.082146 1.814176 0.000000 4 C 1.337270 2.127170 2.129351 0.000000 5 H 2.129349 3.097721 2.514896 1.082144 0.000000 6 H 2.127169 2.506910 3.097715 1.082791 1.814179 7 C 2.823014 2.738018 3.368686 3.148707 3.873668 8 H 3.522489 3.109610 4.120299 3.954683 4.801435 9 C 3.148561 3.337772 3.873652 2.823015 3.368791 10 H 3.954308 3.965139 4.801208 3.522398 4.120449 11 C 3.059394 3.647392 3.650398 2.342473 2.458030 12 H 3.786065 4.407568 4.428589 2.758102 2.638333 13 H 2.908528 3.706429 3.181267 2.382317 2.210028 14 C 2.342431 2.458641 2.457843 3.059269 3.650017 15 H 2.382206 2.918846 2.209988 2.908081 3.180503 16 H 2.758117 2.611191 2.637999 3.786018 4.428214 6 7 8 9 10 6 H 0.000000 7 C 3.338154 0.000000 8 H 3.965886 1.091053 0.000000 9 C 2.738027 1.454073 2.168642 0.000000 10 H 3.109513 2.168632 2.415689 1.091054 0.000000 11 C 2.458425 2.453634 3.392125 1.345218 2.123932 12 H 2.610734 3.445280 4.286389 2.134335 2.494215 13 H 2.918687 2.759479 3.828266 2.142087 3.102927 14 C 3.647490 1.345220 2.123935 2.453617 3.392085 15 H 3.706121 2.142090 3.102927 2.759469 3.828256 16 H 4.407821 2.134334 2.494217 3.445261 4.286332 11 12 13 14 15 11 C 0.000000 12 H 1.080164 0.000000 13 H 1.084471 1.808851 0.000000 14 C 2.895772 3.966541 2.683795 0.000000 15 H 2.683750 3.706839 2.081157 1.084472 0.000000 16 H 3.966557 5.030354 3.706906 1.080164 1.808852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516754 3.5695803 2.3115970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6150460743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971576667802E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=6.87D-06 Max=6.88D-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= 30 RMS=3.32D-08 Max=2.72D-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 -0.017908527 -0.000984395 -0.006984823 2 1 -0.000484014 0.000060552 -0.000095088 3 1 -0.000524530 0.000069494 -0.000263059 4 6 -0.017908346 0.000986095 -0.006983722 5 1 -0.000525470 -0.000069340 -0.000263330 6 1 -0.000483470 -0.000060532 -0.000094764 7 6 0.001204888 0.001549510 0.000200759 8 1 -0.000024273 -0.000192231 -0.000282245 9 6 0.001212382 -0.001551199 0.000205626 10 1 -0.000022797 0.000191933 -0.000280955 11 6 0.015788458 -0.006503961 0.006750296 12 1 0.001863731 -0.000621074 0.000909835 13 1 0.000077512 -0.000366293 -0.000242825 14 6 0.015792052 0.006503744 0.006756242 15 1 0.000077959 0.000366729 -0.000242560 16 1 0.001864444 0.000620966 0.000910613 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908527 RMS 0.005466599 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118312 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56712 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606616 0.667706 -0.298583 2 1 0 -1.310569 1.254223 -1.159076 3 1 0 -2.003866 1.258681 0.516020 4 6 0 -1.606756 -0.667518 -0.298332 5 1 0 -2.004061 -1.258102 0.516526 6 1 0 -1.310902 -1.254417 -1.158631 7 6 0 1.235131 0.728479 -0.274592 8 1 0 1.804098 1.205651 -1.074314 9 6 0 1.234996 -0.728533 -0.274771 10 1 0 1.803699 -1.205600 -1.074745 11 6 0 0.469593 -1.454403 0.557236 12 1 0 0.344594 -2.522786 0.460859 13 1 0 -0.000619 -1.045348 1.444371 14 6 0 0.469641 1.454264 0.557411 15 1 0 -0.000799 1.045081 1.444368 16 1 0 0.344800 2.522684 0.461239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082633 0.000000 3 H 1.081961 1.812905 0.000000 4 C 1.335223 2.126427 2.128640 0.000000 5 H 2.128638 3.098443 2.516783 1.081959 0.000000 6 H 2.126426 2.508640 3.098438 1.082633 1.812908 7 C 2.842498 2.745781 3.375987 3.166337 3.881332 8 H 3.538942 3.116199 4.127052 3.967976 4.806550 9 C 3.166198 3.345627 3.881314 2.842505 3.376105 10 H 3.967612 3.969447 4.806326 3.538863 4.127219 11 C 3.089728 3.667610 3.671584 2.379583 2.481765 12 H 3.816177 4.430525 4.451719 2.797527 2.668090 13 H 2.924323 3.712402 3.191141 2.399884 2.218093 14 C 2.379546 2.481026 2.481572 3.089608 3.671212 15 H 2.399779 2.921841 2.218047 2.923883 3.190391 16 H 2.797551 2.640957 2.667758 3.816137 4.451352 6 7 8 9 10 6 H 0.000000 7 C 3.345996 0.000000 8 H 3.970173 1.091317 0.000000 9 C 2.745790 1.457011 2.168919 0.000000 10 H 3.116113 2.168911 2.411251 1.091318 0.000000 11 C 2.480799 2.458243 3.393928 1.343490 2.122523 12 H 2.640488 3.450314 4.288141 2.133849 2.494403 13 H 2.921673 2.761951 3.829853 2.140693 3.102771 14 C 3.667709 1.343491 2.122525 2.458230 3.393895 15 H 3.712097 2.140697 3.102772 2.761944 3.829844 16 H 4.430781 2.133848 2.494403 3.450300 4.288092 11 12 13 14 15 11 C 0.000000 12 H 1.079979 0.000000 13 H 1.084174 1.808118 0.000000 14 C 2.908667 3.980187 2.693678 0.000000 15 H 2.693639 3.717023 2.090428 1.084175 0.000000 16 H 3.980202 5.045470 3.717084 1.079979 1.808118 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242400 3.5139448 2.2844914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886025077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942793549160E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.90D-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=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016667790 -0.000668850 -0.006452413 2 1 -0.000598049 0.000048073 -0.000151164 3 1 -0.000655000 0.000057588 -0.000302838 4 6 -0.016667842 0.000670496 -0.006451444 5 1 -0.000655798 -0.000057423 -0.000303031 6 1 -0.000597560 -0.000048062 -0.000150832 7 6 0.001281487 0.001148574 0.000181890 8 1 0.000019334 -0.000172620 -0.000224920 9 6 0.001287238 -0.001149709 0.000185903 10 1 0.000020603 0.000172368 -0.000223796 11 6 0.014528226 -0.005833534 0.006194394 12 1 0.001889972 -0.000574814 0.000882563 13 1 0.000196475 -0.000412328 -0.000133585 14 6 0.014531288 0.005832950 0.006199350 15 1 0.000196952 0.000412669 -0.000133274 16 1 0.001890464 0.000574620 0.000883197 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667842 RMS 0.005051133 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252193 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82839 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624702 0.666941 -0.305549 2 1 0 -1.318873 1.254945 -1.161417 3 1 0 -2.013111 1.259492 0.511941 4 6 0 -1.624843 -0.666751 -0.305297 5 1 0 -2.013316 -1.258910 0.512445 6 1 0 -1.319200 -1.255139 -1.160969 7 6 0 1.236584 0.729641 -0.274368 8 1 0 1.804603 1.203498 -1.077100 9 6 0 1.236454 -0.729697 -0.274543 10 1 0 1.804219 -1.203450 -1.077518 11 6 0 0.485306 -1.460585 0.563868 12 1 0 0.369665 -2.530305 0.472296 13 1 0 0.002270 -1.050827 1.443388 14 6 0 0.485356 1.460445 0.564048 15 1 0 0.002097 1.050563 1.443389 16 1 0 0.369876 2.530200 0.472684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082493 0.000000 3 H 1.081790 1.811661 0.000000 4 C 1.333692 2.125905 2.128155 0.000000 5 H 2.128153 3.098956 2.518402 1.081788 0.000000 6 H 2.125903 2.510083 3.098953 1.082493 1.811664 7 C 2.862143 2.755569 3.385195 3.184122 3.890406 8 H 3.555744 3.125037 4.135593 3.981785 4.813171 9 C 3.183987 3.354854 3.890386 2.862155 3.385325 10 H 3.981432 3.975481 4.812949 3.555677 4.135775 11 C 3.119998 3.688601 3.693725 2.416267 2.507276 12 H 3.847717 4.455143 4.476802 2.838229 2.701232 13 H 2.942201 3.721157 3.204205 2.419279 2.229920 14 C 2.416236 2.504936 2.507078 3.119882 3.693361 15 H 2.419179 2.927755 2.229868 2.941769 3.203469 16 H 2.838261 2.673656 2.700901 3.847681 4.476442 6 7 8 9 10 6 H 0.000000 7 C 3.355212 0.000000 8 H 3.976189 1.091588 0.000000 9 C 2.755578 1.459338 2.168901 0.000000 10 H 3.124961 2.168894 2.406949 1.091589 0.000000 11 C 2.504698 2.462550 3.395683 1.342146 2.121272 12 H 2.673176 3.454896 4.289635 2.133374 2.494076 13 H 2.927576 2.764830 3.831872 2.139538 3.102464 14 C 3.688699 1.342147 2.121273 2.462540 3.395655 15 H 3.720856 2.139542 3.102464 2.764825 3.831866 16 H 4.455400 2.133373 2.494075 3.454885 4.289593 11 12 13 14 15 11 C 0.000000 12 H 1.079842 0.000000 13 H 1.083874 1.807444 0.000000 14 C 2.921030 3.993481 2.704274 0.000000 15 H 2.704241 3.728370 2.101390 1.083874 0.000000 16 H 3.993495 5.060505 3.728424 1.079842 1.807444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978030 3.4582839 2.2574229 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9554707073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916141302348E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=2.74D-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=5.66D-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=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015313831 -0.000456422 -0.005876077 2 1 -0.000659843 0.000037317 -0.000185622 3 1 -0.000731562 0.000046793 -0.000320651 4 6 -0.015314050 0.000457984 -0.005875251 5 1 -0.000732239 -0.000046623 -0.000320786 6 1 -0.000659423 -0.000037311 -0.000185304 7 6 0.001318966 0.000842824 0.000191519 8 1 0.000048640 -0.000153804 -0.000177745 9 6 0.001323421 -0.000843580 0.000194838 10 1 0.000049719 0.000153595 -0.000176785 11 6 0.013212026 -0.005125342 0.005587232 12 1 0.001846187 -0.000511563 0.000827139 13 1 0.000275196 -0.000430340 -0.000050910 14 6 0.013214606 0.005124548 0.005591330 15 1 0.000275669 0.000430598 -0.000050581 16 1 0.001846518 0.000511327 0.000827653 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314050 RMS 0.004608091 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 = 0.002727182 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08967 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642779 0.666356 -0.312444 2 1 0 -1.328581 1.255546 -1.164302 3 1 0 -2.024008 1.260186 0.507289 4 6 0 -1.642920 -0.666164 -0.312191 5 1 0 -2.024222 -1.259601 0.507791 6 1 0 -1.328902 -1.255741 -1.163849 7 6 0 1.238216 0.730564 -0.274115 8 1 0 1.805493 1.201405 -1.079519 9 6 0 1.238092 -0.730620 -0.274287 10 1 0 1.805124 -1.201359 -1.079922 11 6 0 0.500841 -1.466472 0.570379 12 1 0 0.396016 -2.537630 0.483854 13 1 0 0.006405 -1.056947 1.443278 14 6 0 0.500894 1.466331 0.570563 15 1 0 0.006238 1.056687 1.443283 16 1 0 0.396231 2.537522 0.484249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082371 0.000000 3 H 1.081634 1.810485 0.000000 4 C 1.332520 2.125529 2.127816 0.000000 5 H 2.127815 3.099319 2.519787 1.081633 0.000000 6 H 2.125527 2.511287 3.099316 1.082371 1.810488 7 C 2.881966 2.767036 3.396056 3.202069 3.900723 8 H 3.572850 3.135688 4.145659 3.996018 4.821080 9 C 3.201939 3.365233 3.900700 2.881982 3.396197 10 H 3.995675 3.982915 4.820860 3.572793 4.145855 11 C 3.150149 3.710160 3.716653 2.452577 2.534296 12 H 3.880245 4.480942 4.503384 2.879815 2.737057 13 H 2.961780 3.732195 3.219899 2.440216 2.244916 14 C 2.452549 2.530053 2.534093 3.150036 3.716296 15 H 2.440122 2.936117 2.244860 2.961356 3.219177 16 H 2.879851 2.708534 2.736727 3.880213 4.503031 6 7 8 9 10 6 H 0.000000 7 C 3.365580 0.000000 8 H 3.983605 1.091865 0.000000 9 C 2.767044 1.461185 2.168655 0.000000 10 H 3.135621 2.168649 2.402764 1.091865 0.000000 11 C 2.529805 2.466548 3.397329 1.341072 2.120125 12 H 2.708045 3.459034 4.290821 2.132875 2.493312 13 H 2.935928 2.768031 3.834237 2.138590 3.102061 14 C 3.710258 1.341073 2.120126 2.466541 3.397306 15 H 3.731897 2.138594 3.102062 2.768027 3.834231 16 H 4.481200 2.132874 2.493310 3.459026 4.290786 11 12 13 14 15 11 C 0.000000 12 H 1.079748 0.000000 13 H 1.083573 1.806852 0.000000 14 C 2.932803 4.006273 2.715341 0.000000 15 H 2.715313 3.740528 2.113634 1.083574 0.000000 16 H 4.006286 5.075152 3.740575 1.079747 1.806851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725680 3.4028058 2.2304912 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188804056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891752001212E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=5.26D-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=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.29D-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 -0.013940895 -0.000312834 -0.005294911 2 1 -0.000681500 0.000028364 -0.000202885 3 1 -0.000766320 0.000037194 -0.000322089 4 6 -0.013941233 0.000314294 -0.005294215 5 1 -0.000766894 -0.000037023 -0.000322182 6 1 -0.000681152 -0.000028361 -0.000202594 7 6 0.001337514 0.000614515 0.000214346 8 1 0.000066423 -0.000136058 -0.000140643 9 6 0.001340989 -0.000615014 0.000217082 10 1 0.000067330 0.000135890 -0.000139835 11 6 0.011908183 -0.004431656 0.004978288 12 1 0.001749772 -0.000440334 0.000754411 13 1 0.000323504 -0.000425914 0.000009213 14 6 0.011910340 0.004430754 0.004981649 15 1 0.000323953 0.000426100 0.000009541 16 1 0.001749986 0.000440083 0.000754824 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941233 RMS 0.004164940 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 = 0.002442498 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35096 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660874 0.665900 -0.319271 2 1 0 -1.339425 1.256047 -1.167620 3 1 0 -2.036329 1.260774 0.502186 4 6 0 -1.661015 -0.665707 -0.319017 5 1 0 -2.036551 -1.260186 0.502686 6 1 0 -1.339741 -1.256242 -1.167163 7 6 0 1.240046 0.731298 -0.273811 8 1 0 1.806687 1.199366 -1.081651 9 6 0 1.239926 -0.731355 -0.273979 10 1 0 1.806331 -1.199323 -1.082043 11 6 0 0.516225 -1.472047 0.576762 12 1 0 0.423215 -2.544639 0.495358 13 1 0 0.011613 -1.063518 1.443920 14 6 0 0.516281 1.471904 0.576951 15 1 0 0.011454 1.063261 1.443930 16 1 0 0.423433 2.544526 0.495758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082265 0.000000 3 H 1.081495 1.809405 0.000000 4 C 1.331607 2.125249 2.127572 0.000000 5 H 2.127570 3.099570 2.520960 1.081494 0.000000 6 H 2.125247 2.512289 3.099569 1.082266 1.809408 7 C 2.902013 2.779915 3.408394 3.220221 3.912167 8 H 3.590235 3.147797 4.157052 4.010619 4.830114 9 C 3.220095 3.376598 3.912142 2.902033 3.408544 10 H 4.010286 3.991485 4.829896 3.590187 4.157261 11 C 3.180166 3.732131 3.740241 2.488570 2.562623 12 H 3.913388 4.507506 4.531067 2.921918 2.774946 13 H 2.982774 3.745107 3.237787 2.462496 2.262648 14 C 2.488545 2.556124 2.562417 3.180056 3.739891 15 H 2.462408 2.946563 2.262588 2.982359 3.237077 16 H 2.921959 2.744936 2.774615 3.913359 4.530718 6 7 8 9 10 6 H 0.000000 7 C 3.376936 0.000000 8 H 3.992159 1.092142 0.000000 9 C 2.779922 1.462653 2.168233 0.000000 10 H 3.147739 2.168229 2.398689 1.092143 0.000000 11 C 2.555867 2.470248 3.398835 1.340198 2.119053 12 H 2.744441 3.462744 4.291681 2.132345 2.492203 13 H 2.946363 2.771464 3.836853 2.137817 3.101603 14 C 3.732229 1.340198 2.119054 2.470242 3.398816 15 H 3.744813 2.137820 3.101604 2.771462 3.836849 16 H 4.507763 2.132344 2.492201 3.462738 4.291651 11 12 13 14 15 11 C 0.000000 12 H 1.079690 0.000000 13 H 1.083278 1.806351 0.000000 14 C 2.943951 4.018450 2.726663 0.000000 15 H 2.726639 3.753169 2.126779 1.083278 0.000000 16 H 4.018462 5.089165 3.753210 1.079690 1.806351 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486518 3.3476153 2.2037451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809600637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869647468296E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=1.67D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.06D-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 -0.012601492 -0.000214769 -0.004730828 2 1 -0.000674479 0.000021112 -0.000207295 3 1 -0.000770524 0.000028840 -0.000312289 4 6 -0.012601909 0.000216117 -0.004730238 5 1 -0.000771008 -0.000028673 -0.000312351 6 1 -0.000674199 -0.000021110 -0.000207035 7 6 0.001348497 0.000446425 0.000240961 8 1 0.000075513 -0.000119358 -0.000112246 9 6 0.001351217 -0.000446754 0.000243200 10 1 0.000076265 0.000119226 -0.000111575 11 6 0.010652837 -0.003778212 0.004393584 12 1 0.001616607 -0.000367836 0.000672723 13 1 0.000350455 -0.000404672 0.000051848 14 6 0.010654617 0.003777273 0.004396327 15 1 0.000350869 0.000404800 0.000052162 16 1 0.001616736 0.000367588 0.000673051 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601909 RMS 0.003736701 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 = 0.002327080 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61226 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679021 0.665539 -0.326032 2 1 0 -1.351200 1.256464 -1.171280 3 1 0 -2.049907 1.261264 0.496721 4 6 0 -1.679163 -0.665344 -0.325777 5 1 0 -2.050138 -1.260673 0.497220 6 1 0 -1.351512 -1.256659 -1.170819 7 6 0 1.242105 0.731883 -0.273442 8 1 0 1.808119 1.197385 -1.083573 9 6 0 1.241988 -0.731940 -0.273607 10 1 0 1.807776 -1.197343 -1.083953 11 6 0 0.531478 -1.477296 0.583018 12 1 0 0.450856 -2.551233 0.506661 13 1 0 0.017798 -1.070362 1.445229 14 6 0 0.531536 1.477152 0.583211 15 1 0 0.017645 1.070107 1.445245 16 1 0 0.451076 2.551117 0.507067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082175 0.000000 3 H 1.081373 1.808436 0.000000 4 C 1.330883 2.125036 2.127386 0.000000 5 H 2.127385 3.099740 2.521938 1.081372 0.000000 6 H 2.125035 2.513123 3.099739 1.082176 1.808438 7 C 2.922352 2.794017 3.422096 3.238639 3.924674 8 H 3.607890 3.161089 4.169626 4.025562 4.840155 9 C 3.238517 3.388834 3.924646 2.922376 3.422255 10 H 4.025236 4.000991 4.839938 3.607851 4.169846 11 C 3.210050 3.754395 3.764400 2.524303 2.592108 12 H 3.946819 4.534474 4.559502 2.964205 2.814357 13 H 3.004981 3.759574 3.257538 2.485996 2.282827 14 C 2.524282 2.582951 2.591898 3.209943 3.764057 15 H 2.485915 2.958829 2.282764 3.004574 3.256841 16 H 2.964248 2.782297 2.814026 3.946791 4.559157 6 7 8 9 10 6 H 0.000000 7 C 3.389164 0.000000 8 H 4.001651 1.092417 0.000000 9 C 2.794022 1.463823 2.167681 0.000000 10 H 3.161038 2.167677 2.394728 1.092418 0.000000 11 C 2.582687 2.473659 3.400184 1.339473 2.118042 12 H 2.781797 3.466048 4.292219 2.131792 2.490843 13 H 2.958619 2.775040 3.839631 2.137187 3.101114 14 C 3.754492 1.339473 2.118042 2.473654 3.400169 15 H 3.759284 2.137190 3.101115 2.775039 3.839627 16 H 4.534730 2.131791 2.490841 3.466043 4.292194 11 12 13 14 15 11 C 0.000000 12 H 1.079663 0.000000 13 H 1.082992 1.805943 0.000000 14 C 2.954448 4.029920 2.738034 0.000000 15 H 2.738014 3.765995 2.140469 1.082992 0.000000 16 H 4.029931 5.102350 3.766030 1.079663 1.805943 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261268 3.2927519 2.1772038 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430917017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849779661361E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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=3.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.62D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.55D-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 -0.011324286 -0.000147065 -0.004195708 2 1 -0.000648068 0.000015390 -0.000202558 3 1 -0.000753223 0.000021758 -0.000295306 4 6 -0.011324750 0.000148301 -0.004195202 5 1 -0.000753628 -0.000021598 -0.000295345 6 1 -0.000647852 -0.000015387 -0.000202332 7 6 0.001357198 0.000323988 0.000265833 8 1 0.000078463 -0.000103586 -0.000090887 9 6 0.001359327 -0.000324207 0.000267650 10 1 0.000079081 0.000103485 -0.000090338 11 6 0.009464689 -0.003175910 0.003845995 12 1 0.001460350 -0.000298720 0.000588151 13 1 0.000362885 -0.000371547 0.000081562 14 6 0.009466140 0.003174979 0.003848223 15 1 0.000363255 0.000371628 0.000081854 16 1 0.001460419 0.000298491 0.000588407 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324750 RMS 0.003331374 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 = 0.002320980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87356 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697257 0.665250 -0.332730 2 1 0 -1.363750 1.256811 -1.175206 3 1 0 -2.064624 1.261665 0.490960 4 6 0 -1.697399 -0.665052 -0.332475 5 1 0 -2.064863 -1.261071 0.491459 6 1 0 -1.364057 -1.257006 -1.174741 7 6 0 1.244433 0.732349 -0.272997 8 1 0 1.809738 1.195468 -1.085348 9 6 0 1.244320 -0.732406 -0.273159 10 1 0 1.809406 -1.195429 -1.085719 11 6 0 0.546612 -1.482202 0.589145 12 1 0 0.478557 -2.557339 0.517643 13 1 0 0.024915 -1.077308 1.447151 14 6 0 0.546673 1.482057 0.589342 15 1 0 0.024770 1.077055 1.447172 16 1 0 0.478778 2.557218 0.518054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082098 0.000000 3 H 1.081266 1.807584 0.000000 4 C 1.330302 2.124871 2.127237 0.000000 5 H 2.127236 3.099848 2.522736 1.081265 0.000000 6 H 2.124869 2.513817 3.099848 1.082099 1.807586 7 C 2.943061 2.809210 3.437102 3.257399 3.938217 8 H 3.625821 3.175353 4.183278 4.040838 4.851127 9 C 3.257278 3.401867 3.938186 2.943088 3.437268 10 H 4.040519 4.011285 4.850911 3.625790 4.183510 11 C 3.239808 3.776852 3.789064 2.559826 2.622640 12 H 3.980249 4.561532 4.588385 3.006366 2.854817 13 H 3.028260 3.775349 3.278913 2.510655 2.305274 14 C 2.559806 2.610379 2.622427 3.239704 3.788726 15 H 2.510579 2.972737 2.305209 3.027861 3.278228 16 H 3.006410 2.820123 2.854485 3.980222 4.588043 6 7 8 9 10 6 H 0.000000 7 C 3.402190 0.000000 8 H 4.011932 1.092687 0.000000 9 C 2.809214 1.464755 2.167037 0.000000 10 H 3.175308 2.167034 2.390897 1.092687 0.000000 11 C 2.610109 2.476789 3.401373 1.338865 2.117087 12 H 2.819620 3.468966 4.292457 2.131229 2.489322 13 H 2.972516 2.778667 3.842481 2.136673 3.100611 14 C 3.776949 1.338865 2.117087 2.476786 3.401360 15 H 3.775063 2.136675 3.100612 2.778667 3.842478 16 H 4.561787 2.131229 2.489320 3.468962 4.292437 11 12 13 14 15 11 C 0.000000 12 H 1.079659 0.000000 13 H 1.082719 1.805621 0.000000 14 C 2.964259 4.040606 2.749258 0.000000 15 H 2.749241 3.778725 2.154363 1.082719 0.000000 16 H 4.040615 5.114557 3.778756 1.079659 1.805621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050485 3.2382180 2.1508713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061853546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832055367901E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=6.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.16D-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 -0.010124231 -0.000099926 -0.003695681 2 1 -0.000609268 0.000010981 -0.000191596 3 1 -0.000721230 0.000015935 -0.000274087 4 6 -0.010124718 0.000101050 -0.003695240 5 1 -0.000721567 -0.000015783 -0.000274109 6 1 -0.000609106 -0.000010977 -0.000191401 7 6 0.001365222 0.000235340 0.000285624 8 1 0.000077297 -0.000088648 -0.000074892 9 6 0.001366886 -0.000235493 0.000287078 10 1 0.000077799 0.000088572 -0.000074447 11 6 0.008353064 -0.002628286 0.003341429 12 1 0.001292297 -0.000235972 0.000505026 13 1 0.000365339 -0.000330627 0.000101792 14 6 0.008354231 0.002627394 0.003343227 15 1 0.000365661 0.000330672 0.000102057 16 1 0.001292324 0.000235768 0.000505220 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124718 RMS 0.002953053 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 = 0.002372832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13486 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715618 0.665015 -0.339368 2 1 0 -1.376955 1.257101 -1.179331 3 1 0 -2.080395 1.261983 0.484954 4 6 0 -1.715761 -0.664815 -0.339112 5 1 0 -2.080640 -1.261386 0.485451 6 1 0 -1.377259 -1.257295 -1.178862 7 6 0 1.247080 0.732721 -0.272468 8 1 0 1.811508 1.193632 -1.087033 9 6 0 1.246970 -0.732778 -0.272628 10 1 0 1.811185 -1.193594 -1.087394 11 6 0 0.561632 -1.486744 0.595146 12 1 0 0.505959 -2.562899 0.528203 13 1 0 0.032957 -1.084189 1.449652 14 6 0 0.561694 1.486597 0.595345 15 1 0 0.032819 1.083937 1.449677 16 1 0 0.506180 2.562773 0.528618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082033 0.000000 3 H 1.081175 1.806846 0.000000 4 C 1.329830 2.124739 2.127109 0.000000 5 H 2.127108 3.099911 2.523369 1.081174 0.000000 6 H 2.124738 2.514396 3.099911 1.082033 1.806848 7 C 2.964227 2.825409 3.453389 3.276581 3.952800 8 H 3.644044 3.190430 4.197942 4.056457 4.862986 9 C 3.276462 3.415656 3.952766 2.964256 3.453563 10 H 4.056145 4.022262 4.862770 3.644021 4.198183 11 C 3.269442 3.799417 3.814177 2.595173 2.654133 12 H 4.013417 4.588402 4.617447 3.048114 2.895904 13 H 3.052511 3.792234 3.301731 2.536448 2.329887 14 C 2.595156 2.638277 2.653916 3.269340 3.813845 15 H 2.536377 2.988165 2.329820 3.052119 3.301057 16 H 3.048159 2.857984 2.895571 4.013391 4.617109 6 7 8 9 10 6 H 0.000000 7 C 3.415973 0.000000 8 H 4.022899 1.092947 0.000000 9 C 2.825412 1.465499 2.166337 0.000000 10 H 3.190392 2.166335 2.387226 1.092947 0.000000 11 C 2.638000 2.479640 3.402401 1.338351 2.116190 12 H 2.857478 3.471519 4.292432 2.130673 2.487723 13 H 2.987935 2.782257 3.845319 2.136249 3.100107 14 C 3.799512 1.338351 2.116190 2.479638 3.402390 15 H 3.791953 2.136251 3.100108 2.782256 3.845317 16 H 4.588655 2.130672 2.487721 3.471516 4.292415 11 12 13 14 15 11 C 0.000000 12 H 1.079672 0.000000 13 H 1.082463 1.805375 0.000000 14 C 2.973340 4.050436 2.760134 0.000000 15 H 2.760120 3.791093 2.168126 1.082464 0.000000 16 H 4.050443 5.125672 3.791119 1.079672 1.805375 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854709 3.1839978 2.1247466 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708834823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816351994094E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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=6.52D-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 -0.009008325 -0.000066963 -0.003233552 2 1 -0.000563168 0.000007648 -0.000176640 3 1 -0.000679535 0.000011296 -0.000250692 4 6 -0.009008812 0.000067978 -0.003233159 5 1 -0.000679813 -0.000011154 -0.000250700 6 1 -0.000563053 -0.000007644 -0.000176475 7 6 0.001371692 0.000171314 0.000298361 8 1 0.000073675 -0.000074509 -0.000062773 9 6 0.001372990 -0.000171428 0.000299508 10 1 0.000074079 0.000074454 -0.000062418 11 6 0.007322359 -0.002135573 0.002882079 12 1 0.001121632 -0.000181287 0.000426425 13 1 0.000360545 -0.000285268 0.000114854 14 6 0.007323281 0.002134738 0.002883524 15 1 0.000360820 0.000285287 0.000115088 16 1 0.001121633 0.000181110 0.000426570 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008812 RMS 0.002603638 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 = 0.002441233 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39616 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734138 0.664823 -0.345944 2 1 0 -1.390722 1.257343 -1.183595 3 1 0 -2.097154 1.262228 0.478738 4 6 0 -1.734282 -0.664621 -0.345687 5 1 0 -2.097406 -1.261627 0.479236 6 1 0 -1.391023 -1.257538 -1.183122 7 6 0 1.250101 0.733017 -0.271852 8 1 0 1.813408 1.191897 -1.088668 9 6 0 1.249993 -0.733075 -0.272009 10 1 0 1.813094 -1.191861 -1.089021 11 6 0 0.576531 -1.490891 0.601017 12 1 0 0.532730 -2.567871 0.538262 13 1 0 0.041933 -1.090837 1.452709 14 6 0 0.576595 1.490742 0.601220 15 1 0 0.041801 1.090585 1.452740 16 1 0 0.532951 2.567741 0.538680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081977 0.000000 3 H 1.081098 1.806218 0.000000 4 C 1.329445 2.124635 2.126993 0.000000 5 H 2.126992 3.099939 2.523855 1.081098 0.000000 6 H 2.124634 2.514882 3.099939 1.081978 1.806220 7 C 2.985937 2.842558 3.470961 3.296269 3.968444 8 H 3.662585 3.206203 4.213574 4.072443 4.875713 9 C 3.296153 3.430179 3.968407 2.985969 3.471141 10 H 4.072136 4.033854 4.875496 3.662569 4.213824 11 C 3.298944 3.822005 3.839689 2.630367 2.686510 12 H 4.046087 4.614838 4.646450 3.089186 2.937240 13 H 3.077649 3.810059 3.325843 2.563362 2.356606 14 C 2.630351 2.666529 2.686291 3.298845 3.839362 15 H 2.563297 3.005028 2.356538 3.077265 3.325179 16 H 3.089231 2.895495 2.936905 4.046062 4.646114 6 7 8 9 10 6 H 0.000000 7 C 3.430490 0.000000 8 H 4.034481 1.093195 0.000000 9 C 2.842561 1.466092 2.165615 0.000000 10 H 3.206172 2.165613 2.383758 1.093195 0.000000 11 C 2.666248 2.482210 3.403272 1.337913 2.115357 12 H 2.894989 3.473726 4.292191 2.130137 2.486119 13 H 3.004789 2.785718 3.848064 2.135897 3.099614 14 C 3.822099 1.337914 2.115357 2.482208 3.403263 15 H 3.809782 2.135898 3.099615 2.785718 3.848063 16 H 4.615089 2.130136 2.486118 3.473724 4.292177 11 12 13 14 15 11 C 0.000000 12 H 1.079696 0.000000 13 H 1.082228 1.805194 0.000000 14 C 2.981634 4.059339 2.770461 0.000000 15 H 2.770449 3.802839 2.181422 1.082228 0.000000 16 H 4.059345 5.135613 3.802860 1.079696 1.805194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674549 3.1300737 2.0988295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9377062790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000289 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802528105642E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=2.21D-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=6.30D-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=2.32D-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 -0.007978918 -0.000043916 -0.002810217 2 1 -0.000513423 0.000005164 -0.000159377 3 1 -0.000631803 0.000007715 -0.000226536 4 6 -0.007979394 0.000044827 -0.002809864 5 1 -0.000632032 -0.000007583 -0.000226535 6 1 -0.000513346 -0.000005160 -0.000159238 7 6 0.001374259 0.000125008 0.000302996 8 1 0.000068951 -0.000061217 -0.000053263 9 6 0.001375265 -0.000125103 0.000303884 10 1 0.000069269 0.000061179 -0.000052985 11 6 0.006374437 -0.001697063 0.002468150 12 1 0.000955676 -0.000135317 0.000354534 13 1 0.000350010 -0.000238254 0.000122155 14 6 0.006375151 0.001696299 0.002469301 15 1 0.000350236 0.000238254 0.000122354 16 1 0.000955663 0.000135168 0.000354643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979394 RMS 0.002283791 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 = 0.002496555 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65746 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752845 0.664665 -0.352452 2 1 0 -1.404973 1.257548 -1.187944 3 1 0 -2.114853 1.262408 0.472346 4 6 0 -1.752991 -0.664461 -0.352194 5 1 0 -2.115112 -1.261803 0.472844 6 1 0 -1.405272 -1.257743 -1.187468 7 6 0 1.253553 0.733253 -0.271149 8 1 0 1.815437 1.190291 -1.090283 9 6 0 1.253447 -0.733311 -0.271304 10 1 0 1.815132 -1.190255 -1.090628 11 6 0 0.591295 -1.494611 0.606757 12 1 0 0.558571 -2.572228 0.547763 13 1 0 0.051845 -1.097084 1.456298 14 6 0 0.591361 1.494460 0.606962 15 1 0 0.051719 1.096832 1.456334 16 1 0 0.558791 2.572094 0.548185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081930 0.000000 3 H 1.081035 1.805691 0.000000 4 C 1.329127 2.124551 2.126884 0.000000 5 H 2.126883 3.099942 2.524210 1.081035 0.000000 6 H 2.124550 2.515291 3.099943 1.081930 1.805692 7 C 3.008279 2.860623 3.489835 3.316547 3.985182 8 H 3.681483 3.222593 4.230153 4.088834 4.889309 9 C 3.316431 3.445424 3.985142 3.008314 3.490021 10 H 4.088532 4.046021 4.889092 3.681473 4.230411 11 C 3.328295 3.844531 3.865547 2.665410 2.719700 12 H 4.078052 4.640621 4.675180 3.129347 2.978490 13 H 3.103586 3.828659 3.351111 2.591378 2.385375 14 C 2.665396 2.695026 2.719478 3.328199 3.865225 15 H 2.591317 3.023242 2.385306 3.103209 3.350457 16 H 3.129391 2.932327 2.978154 4.078027 4.674847 6 7 8 9 10 6 H 0.000000 7 C 3.445730 0.000000 8 H 4.046639 1.093425 0.000000 9 C 2.860625 1.466564 2.164903 0.000000 10 H 3.222567 2.164902 2.380547 1.093425 0.000000 11 C 2.694741 2.484488 3.403993 1.337540 2.114597 12 H 2.931821 3.475603 4.291790 2.129634 2.484576 13 H 3.022995 2.788962 3.850639 2.135600 3.099144 14 C 3.844625 1.337540 2.114597 2.484487 3.403986 15 H 3.828385 2.135601 3.099144 2.788962 3.850637 16 H 4.640871 2.129633 2.484575 3.475602 4.291779 11 12 13 14 15 11 C 0.000000 12 H 1.079726 0.000000 13 H 1.082014 1.805064 0.000000 14 C 2.989071 4.067251 2.780027 0.000000 15 H 2.780018 3.813712 2.193916 1.082014 0.000000 16 H 4.067256 5.144321 3.813729 1.079726 1.805064 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510691 3.0764375 2.0731253 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6071495235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000237 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790430893098E-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 -0.007035691 -0.000027879 -0.002425505 2 1 -0.000462647 0.000003329 -0.000141070 3 1 -0.000580784 0.000005033 -0.000202598 4 6 -0.007036138 0.000028691 -0.002425185 5 1 -0.000580969 -0.000004911 -0.000202589 6 1 -0.000462601 -0.000003324 -0.000140955 7 6 0.001369864 0.000091369 0.000299279 8 1 0.000064183 -0.000048896 -0.000045336 9 6 0.001370630 -0.000091454 0.000299949 10 1 0.000064433 0.000048871 -0.000045121 11 6 0.005509852 -0.001312084 0.002098671 12 1 0.000800104 -0.000097937 0.000290820 13 1 0.000334555 -0.000191936 0.000124498 14 6 0.005510389 0.001311393 0.002099578 15 1 0.000334738 0.000191921 0.000124668 16 1 0.000800082 0.000097815 0.000290898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036138 RMS 0.001993437 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 = 0.002521008 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91875 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771761 0.664535 -0.358883 2 1 0 -1.419642 1.257723 -1.192326 3 1 0 -2.133446 1.262531 0.465806 4 6 0 -1.771908 -0.664329 -0.358624 5 1 0 -2.133710 -1.261922 0.466305 6 1 0 -1.419940 -1.257918 -1.191845 7 6 0 1.257493 0.733439 -0.270362 8 1 0 1.817619 1.188843 -1.091886 9 6 0 1.257388 -0.733498 -0.270515 10 1 0 1.817321 -1.188808 -1.092224 11 6 0 0.605900 -1.497866 0.612358 12 1 0 0.583228 -2.575951 0.556680 13 1 0 0.062673 -1.102766 1.460382 14 6 0 0.605967 1.497713 0.612565 15 1 0 0.062553 1.102513 1.460423 16 1 0 0.583447 2.575813 0.557104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081890 0.000000 3 H 1.080985 1.805254 0.000000 4 C 1.328864 2.124484 2.126778 0.000000 5 H 2.126777 3.099929 2.524454 1.080984 0.000000 6 H 2.124483 2.515641 3.099930 1.081890 1.805255 7 C 3.031329 2.879573 3.510035 3.337486 4.003049 8 H 3.700789 3.239551 4.247676 4.105682 4.903796 9 C 3.337371 3.461385 4.003006 3.031366 3.510226 10 H 4.105384 4.058751 4.903578 3.700785 4.247941 11 C 3.357463 3.866907 3.891695 2.700289 2.753628 12 H 4.109133 4.665572 4.703458 3.168397 3.019369 13 H 3.130211 3.847859 3.377388 2.620438 2.416117 14 C 2.700275 2.723659 2.753404 3.357368 3.891377 15 H 2.620382 3.042707 2.416046 3.129841 3.376743 16 H 3.168441 2.968204 3.019032 4.109109 4.703127 6 7 8 9 10 6 H 0.000000 7 C 3.461687 0.000000 8 H 4.059362 1.093634 0.000000 9 C 2.879575 1.466938 2.164233 0.000000 10 H 3.239531 2.164232 2.377651 1.093635 0.000000 11 C 2.723371 2.486461 3.404573 1.337221 2.113920 12 H 2.967698 3.477168 4.291290 2.129173 2.483151 13 H 3.042453 2.791902 3.852970 2.135347 3.098707 14 C 3.867001 1.337221 2.113920 2.486460 3.404568 15 H 3.847589 2.135348 3.098708 2.791901 3.852968 16 H 4.665820 2.129173 2.483150 3.477167 4.291281 11 12 13 14 15 11 C 0.000000 12 H 1.079760 0.000000 13 H 1.081824 1.804973 0.000000 14 C 2.995579 4.074111 2.788629 0.000000 15 H 2.788621 3.823473 2.205278 1.081825 0.000000 16 H 4.074115 5.151764 3.823487 1.079760 1.804974 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363854 3.0230999 2.0476457 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2797392491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779901921268E-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=4.63D-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=2.96D-09 Max=2.12D-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 -0.006176805 -0.000016819 -0.002078628 2 1 -0.000412675 0.000001973 -0.000122652 3 1 -0.000528603 0.000003077 -0.000179566 4 6 -0.006177213 0.000017539 -0.002078334 5 1 -0.000528753 -0.000002966 -0.000179552 6 1 -0.000412653 -0.000001969 -0.000122557 7 6 0.001355399 0.000066735 0.000287739 8 1 0.000060156 -0.000037730 -0.000038217 9 6 0.001355982 -0.000066817 0.000288238 10 1 0.000060349 0.000037714 -0.000038054 11 6 0.004728385 -0.000980235 0.001771888 12 1 0.000659029 -0.000068461 0.000236044 13 1 0.000314736 -0.000148322 0.000122407 14 6 0.004728782 0.000979621 0.001772599 15 1 0.000314880 0.000148298 0.000122545 16 1 0.000659004 0.000068362 0.000236100 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177213 RMS 0.001732004 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 = 0.002508368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18004 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790896 0.664427 -0.365223 2 1 0 -1.434663 1.257873 -1.196688 3 1 0 -2.152891 1.262607 0.459145 4 6 0 -1.791044 -0.664218 -0.364963 5 1 0 -2.153161 -1.261995 0.459644 6 1 0 -1.434960 -1.258068 -1.196204 7 6 0 1.261970 0.733587 -0.269499 8 1 0 1.820005 1.187582 -1.093467 9 6 0 1.261867 -0.733646 -0.269651 10 1 0 1.819713 -1.187547 -1.093799 11 6 0 0.620315 -1.500623 0.617811 12 1 0 0.606507 -2.579036 0.565018 13 1 0 0.074358 -1.107732 1.464898 14 6 0 0.620383 1.500468 0.618020 15 1 0 0.074243 1.107478 1.464943 16 1 0 0.606726 2.578894 0.565444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081856 0.000000 3 H 1.080946 1.804898 0.000000 4 C 1.328645 2.124431 2.126675 0.000000 5 H 2.126674 3.099904 2.524602 1.080945 0.000000 6 H 2.124430 2.515940 3.099905 1.081857 1.804899 7 C 3.055148 2.899376 3.531580 3.359146 4.022078 8 H 3.720569 3.257063 4.266162 4.123052 4.919210 9 C 3.359032 3.478048 4.022032 3.055187 3.531776 10 H 4.122757 4.072055 4.918992 3.720570 4.266434 11 C 3.386404 3.889040 3.918072 2.734972 2.788213 12 H 4.139195 4.689547 4.731143 3.206188 3.059652 13 H 3.157382 3.867463 3.404510 2.650438 2.448709 14 C 2.734958 2.752314 2.787986 3.386311 3.917758 15 H 2.650386 3.063282 2.448637 3.157018 3.403874 16 H 3.206231 3.002911 3.059313 4.139171 4.730814 6 7 8 9 10 6 H 0.000000 7 C 3.478347 0.000000 8 H 4.072660 1.093819 0.000000 9 C 2.899379 1.467232 2.163633 0.000000 10 H 3.257048 2.163632 2.375130 1.093819 0.000000 11 C 2.752025 2.488118 3.405022 1.336948 2.113334 12 H 3.002407 3.478436 4.290753 2.128764 2.481891 13 H 3.063022 2.794460 3.854994 2.135129 3.098316 14 C 3.889134 1.336948 2.113334 2.488117 3.405018 15 H 3.867196 2.135129 3.098316 2.794459 3.854993 16 H 4.689794 2.128763 2.481890 3.478436 4.290747 11 12 13 14 15 11 C 0.000000 12 H 1.079793 0.000000 13 H 1.081660 1.804910 0.000000 14 C 3.001091 4.079872 2.796078 0.000000 15 H 2.796072 3.831913 2.215210 1.081660 0.000000 16 H 4.079876 5.157931 3.831924 1.079793 1.804911 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234690 2.9700965 2.0224084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9560436342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000117 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770781967372E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.005399554 -0.000009269 -0.001768400 2 1 -0.000364762 0.000000963 -0.000104788 3 1 -0.000476935 0.000001684 -0.000157937 4 6 -0.005399924 0.000009902 -0.001768132 5 1 -0.000477054 -0.000001583 -0.000157919 6 1 -0.000364756 -0.000000959 -0.000104710 7 6 0.001328391 0.000048531 0.000269745 8 1 0.000057329 -0.000027913 -0.000031420 9 6 0.001328824 -0.000048611 0.000270105 10 1 0.000057475 0.000027904 -0.000031300 11 6 0.004029100 -0.000701155 0.001485372 12 1 0.000535061 -0.000045864 0.000190287 13 1 0.000291140 -0.000109076 0.000116371 14 6 0.004029379 0.000700614 0.001485920 15 1 0.000291249 0.000109047 0.000116481 16 1 0.000535037 0.000045785 0.000190326 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399924 RMS 0.001498527 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 = 0.002463798 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.44132 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810252 0.664337 -0.371454 2 1 0 -1.449971 1.258003 -1.200977 3 1 0 -2.173149 1.262645 0.452388 4 6 0 -1.810402 -0.664126 -0.371193 5 1 0 -2.173424 -1.262028 0.452887 6 1 0 -1.450268 -1.258198 -1.200491 7 6 0 1.267024 0.733702 -0.268569 8 1 0 1.822674 1.186533 -1.094994 9 6 0 1.266923 -0.733761 -0.268720 10 1 0 1.822387 -1.186498 -1.095321 11 6 0 0.634505 -1.502857 0.623102 12 1 0 0.628288 -2.581492 0.572809 13 1 0 0.086793 -1.111863 1.469755 14 6 0 0.634574 1.502701 0.623314 15 1 0 0.086682 1.111607 1.469805 16 1 0 0.628506 2.581347 0.573237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081828 0.000000 3 H 1.080917 1.804612 0.000000 4 C 1.328462 2.124389 2.126574 0.000000 5 H 2.126573 3.099872 2.524674 1.080917 0.000000 6 H 2.124389 2.516200 3.099873 1.081828 1.804613 7 C 3.079777 2.919990 3.554484 3.381568 4.042292 8 H 3.740902 3.275140 4.285648 4.141022 4.935604 9 C 3.381455 3.495388 4.042244 3.079818 3.554683 10 H 4.140729 4.085960 4.935384 3.740907 4.285926 11 C 3.415070 3.910838 3.944625 2.769415 2.823374 12 H 4.168154 4.712451 4.758145 3.242628 3.099186 13 H 3.184919 3.887250 3.432297 2.681213 2.482972 14 C 2.769402 2.780871 2.823145 3.414979 3.944315 15 H 2.681164 3.084770 2.482899 3.184561 3.431668 16 H 3.242670 3.036304 3.098846 4.168130 4.757817 6 7 8 9 10 6 H 0.000000 7 C 3.495686 0.000000 8 H 4.086561 1.093974 0.000000 9 C 2.919993 1.467463 2.163127 0.000000 10 H 3.275129 2.163126 2.373031 1.093974 0.000000 11 C 2.780580 2.489449 3.405351 1.336715 2.112848 12 H 3.035802 3.479427 4.290237 2.128411 2.480834 13 H 3.084506 2.796573 3.856661 2.134938 3.097978 14 C 3.910932 1.336716 2.112848 2.489448 3.405348 15 H 3.886987 2.134939 3.097978 2.796573 3.856660 16 H 4.712697 2.128411 2.480833 3.479427 4.290232 11 12 13 14 15 11 C 0.000000 12 H 1.079825 0.000000 13 H 1.081520 1.804865 0.000000 14 C 3.005558 4.084510 2.802225 0.000000 15 H 2.802220 3.838870 2.223470 1.081520 0.000000 16 H 4.084513 5.162839 3.838879 1.079825 1.804866 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123642 2.9174892 1.9974334 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6366419668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762915307945E-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=4.70D-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=8.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.78D-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 -0.004700662 -0.000004163 -0.001493338 2 1 -0.000319701 0.000000192 -0.000087907 3 1 -0.000427102 0.000000701 -0.000138063 4 6 -0.004700997 0.000004717 -0.001493096 5 1 -0.000427196 -0.000000611 -0.000138043 6 1 -0.000319707 -0.000000189 -0.000087842 7 6 0.001287491 0.000034968 0.000247375 8 1 0.000055838 -0.000019610 -0.000024749 9 6 0.001287807 -0.000035047 0.000247629 10 1 0.000055945 0.000019604 -0.000024662 11 6 0.003410139 -0.000474010 0.001236077 12 1 0.000429334 -0.000028994 0.000152969 13 1 0.000264546 -0.000075458 0.000107037 14 6 0.003410327 0.000473542 0.001236496 15 1 0.000264626 0.000075427 0.000107121 16 1 0.000429312 0.000028930 0.000152998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700997 RMS 0.001291670 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 = 0.002400782 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70260 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829822 0.664261 -0.377552 2 1 0 -1.465490 1.258116 -1.205139 3 1 0 -2.194187 1.262653 0.445555 4 6 0 -1.829973 -0.664048 -0.377291 5 1 0 -2.194467 -1.262031 0.446056 6 1 0 -1.465787 -1.258311 -1.204649 7 6 0 1.272684 0.733792 -0.267581 8 1 0 1.825730 1.185710 -1.096414 9 6 0 1.272584 -0.733851 -0.267731 10 1 0 1.825448 -1.185675 -1.096737 11 6 0 0.648434 -1.504563 0.628214 12 1 0 0.648531 -2.583344 0.580105 13 1 0 0.099820 -1.115084 1.474833 14 6 0 0.648504 1.504405 0.628428 15 1 0 0.099712 1.114827 1.474886 16 1 0 0.648749 2.583195 0.580535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081805 0.000000 3 H 1.080898 1.804387 0.000000 4 C 1.328309 2.124357 2.126476 0.000000 5 H 2.126475 3.099838 2.524684 1.080898 0.000000 6 H 2.124357 2.516427 3.099838 1.081805 1.804387 7 C 3.105233 2.941348 3.578750 3.404772 4.063708 8 H 3.761878 3.293811 4.306196 4.159676 4.953042 9 C 3.404658 3.513363 4.063657 3.105275 3.578953 10 H 4.159385 4.100505 4.952821 3.761888 4.306478 11 C 3.443417 3.932208 3.971315 2.803571 2.859037 12 H 4.195984 4.734237 4.784437 3.277695 3.137909 13 H 3.212618 3.906984 3.460565 2.712544 2.518675 14 C 2.803557 2.809198 2.858807 3.443327 3.971009 15 H 2.712497 3.106916 2.518600 3.212264 3.459943 16 H 3.277735 3.068301 3.137568 4.195959 4.784112 6 7 8 9 10 6 H 0.000000 7 C 3.513658 0.000000 8 H 4.101102 1.094099 0.000000 9 C 2.941352 1.467643 2.162730 0.000000 10 H 3.293805 2.162729 2.371384 1.094099 0.000000 11 C 2.808908 2.490456 3.405574 1.336517 2.112465 12 H 3.067801 3.480162 4.289787 2.128119 2.480002 13 H 3.106648 2.798206 3.857943 2.134770 3.097700 14 C 3.932302 1.336517 2.112465 2.490456 3.405572 15 H 3.906723 2.134770 3.097700 2.798206 3.857942 16 H 4.734481 2.128118 2.480001 3.480161 4.289783 11 12 13 14 15 11 C 0.000000 12 H 1.079852 0.000000 13 H 1.081404 1.804829 0.000000 14 C 3.008969 4.088035 2.806987 0.000000 15 H 2.806983 3.844256 2.229911 1.081404 0.000000 16 H 4.088037 5.166539 3.844263 1.079852 1.804830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030776 2.8653631 1.9727373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3220576292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756153459455E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.33D-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 -0.004076356 -0.000000715 -0.001251644 2 1 -0.000277929 -0.000000426 -0.000072241 3 1 -0.000380115 0.000000001 -0.000120184 4 6 -0.004076649 0.000001196 -0.001251423 5 1 -0.000380190 0.000000080 -0.000120164 6 1 -0.000277942 0.000000428 -0.000072188 7 6 0.001232811 0.000024803 0.000223125 8 1 0.000055526 -0.000012910 -0.000018236 9 6 0.001233029 -0.000024880 0.000223292 10 1 0.000055600 0.000012907 -0.000018178 11 6 0.002868456 -0.000296913 0.001020483 12 1 0.000341616 -0.000016761 0.000122980 13 1 0.000235962 -0.000048231 0.000095261 14 6 0.002868570 0.000296512 0.001020795 15 1 0.000236014 0.000048199 0.000095320 16 1 0.000341600 0.000016711 0.000123003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076649 RMS 0.001109749 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 = 0.002334920 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96388 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849591 0.664197 -0.383494 2 1 0 -1.481134 1.258215 -1.209111 3 1 0 -2.215984 1.262637 0.438663 4 6 0 -1.849744 -0.663982 -0.383232 5 1 0 -2.216268 -1.262011 0.439165 6 1 0 -1.481431 -1.258410 -1.208618 7 6 0 1.278960 0.733861 -0.266541 8 1 0 1.829297 1.185113 -1.097661 9 6 0 1.278861 -0.733921 -0.266690 10 1 0 1.829018 -1.185078 -1.097981 11 6 0 0.662071 -1.505760 0.633123 12 1 0 0.667279 -2.584636 0.586959 13 1 0 0.113241 -1.117384 1.479989 14 6 0 0.662141 1.505600 0.633337 15 1 0 0.113136 1.117126 1.480046 16 1 0 0.667495 2.584485 0.587390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081786 0.000000 3 H 1.080887 1.804213 0.000000 4 C 1.328179 2.124333 2.126382 0.000000 5 H 2.126381 3.099802 2.524648 1.080886 0.000000 6 H 2.124333 2.516625 3.099803 1.081786 1.804213 7 C 3.131511 2.963360 3.604380 3.428756 4.086337 8 H 3.783597 3.313112 4.327886 4.179103 4.971604 9 C 3.428643 3.531902 4.086283 3.131555 3.604586 10 H 4.178813 4.115718 4.971381 3.783609 4.328173 11 C 3.471408 3.953063 3.998129 2.837390 2.895146 12 H 4.222716 4.754897 4.810063 3.311433 3.175850 13 H 3.240265 3.926419 3.489148 2.744171 2.555552 14 C 2.837376 2.837153 2.894915 3.471320 3.997826 15 H 2.744125 3.129404 2.555475 3.239914 3.488531 16 H 3.311472 3.098873 3.175509 4.222692 4.809739 6 7 8 9 10 6 H 0.000000 7 C 3.532197 0.000000 8 H 4.116314 1.094194 0.000000 9 C 2.963365 1.467783 2.162449 0.000000 10 H 3.313109 2.162449 2.370191 1.094194 0.000000 11 C 2.836863 2.491154 3.405705 1.336349 2.112184 12 H 3.098375 3.480667 4.289434 2.127885 2.479400 13 H 3.129134 2.799353 3.858837 2.134620 3.097483 14 C 3.953157 1.336349 2.112184 2.491154 3.405703 15 H 3.926160 2.134620 3.097484 2.799353 3.858836 16 H 4.755142 2.127885 2.479399 3.480666 4.289430 11 12 13 14 15 11 C 0.000000 12 H 1.079876 0.000000 13 H 1.081311 1.804796 0.000000 14 C 3.011360 4.090502 2.810366 0.000000 15 H 2.810363 3.848080 2.234510 1.081311 0.000000 16 H 4.090504 5.169121 3.848085 1.079876 1.804797 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955635 2.8138196 1.9483269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0126739683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750358162497E-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=1.34D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-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 -0.003522329 0.000001658 -0.001041173 2 1 -0.000239617 -0.000000961 -0.000057859 3 1 -0.000336691 -0.000000532 -0.000104450 4 6 -0.003522583 -0.000001243 -0.001040974 5 1 -0.000336750 0.000000603 -0.000104429 6 1 -0.000239634 0.000000962 -0.000057815 7 6 0.001165920 0.000017162 0.000199433 8 1 0.000056029 -0.000007804 -0.000012071 9 6 0.001166058 -0.000017238 0.000199531 10 1 0.000056076 0.000007802 -0.000012034 11 6 0.002399618 -0.000166410 0.000834807 12 1 0.000270563 -0.000008237 0.000098916 13 1 0.000206540 -0.000027594 0.000082052 14 6 0.002399678 0.000166070 0.000835039 15 1 0.000206571 0.000027565 0.000082093 16 1 0.000270551 0.000008196 0.000098934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522583 RMS 0.000950785 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 = 0.002279884 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22517 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869542 0.664143 -0.389254 2 1 0 -1.496795 1.258302 -1.212823 3 1 0 -2.238544 1.262604 0.431714 4 6 0 -1.869696 -0.663925 -0.388991 5 1 0 -2.238832 -1.261974 0.432218 6 1 0 -1.497093 -1.258497 -1.212327 7 6 0 1.285852 0.733915 -0.265445 8 1 0 1.833505 1.184728 -1.098660 9 6 0 1.285753 -0.733975 -0.265594 10 1 0 1.833228 -1.184693 -1.098977 11 6 0 0.675388 -1.506495 0.637796 12 1 0 0.684636 -2.585437 0.593407 13 1 0 0.126834 -1.118823 1.485071 14 6 0 0.675458 1.506334 0.638012 15 1 0 0.126730 1.118563 1.485130 16 1 0 0.684851 2.585283 0.593839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081772 0.000000 3 H 1.080883 1.804082 0.000000 4 C 1.328069 2.124315 2.126293 0.000000 5 H 2.126292 3.099769 2.524578 1.080882 0.000000 6 H 2.124314 2.516799 3.099770 1.081772 1.804083 7 C 3.158593 2.985905 3.631378 3.453506 4.110195 8 H 3.806156 3.333068 4.350826 4.199387 4.991379 9 C 3.453392 3.550913 4.110138 3.158638 3.631587 10 H 4.199097 4.131614 4.991153 3.806170 4.351116 11 C 3.499025 3.973320 4.025094 2.870831 2.931678 12 H 4.248437 4.774456 4.835136 3.343938 3.213129 13 H 3.267657 3.945317 3.517921 2.775819 2.593332 14 C 2.870817 2.864576 2.931445 3.498938 4.024794 15 H 2.775774 3.151875 2.593252 3.267309 3.517309 16 H 3.343976 3.128016 3.212787 4.248414 4.834814 6 7 8 9 10 6 H 0.000000 7 C 3.551207 0.000000 8 H 4.132209 1.094259 0.000000 9 C 2.985910 1.467890 2.162280 0.000000 10 H 3.333068 2.162279 2.369421 1.094259 0.000000 11 C 2.864287 2.491575 3.405760 1.336206 2.111997 12 H 3.127521 3.480974 4.289188 2.127706 2.479014 13 H 3.151604 2.800048 3.859370 2.134486 3.097326 14 C 3.973415 1.336206 2.111997 2.491575 3.405758 15 H 3.945059 2.134486 3.097326 2.800047 3.859370 16 H 4.774700 2.127706 2.479014 3.480974 4.289186 11 12 13 14 15 11 C 0.000000 12 H 1.079894 0.000000 13 H 1.081239 1.804762 0.000000 14 C 3.012829 4.092024 2.812462 0.000000 15 H 2.812460 3.850460 2.237385 1.081239 0.000000 16 H 4.092025 5.170719 3.850464 1.079894 1.804762 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897161 2.7629667 1.9241942 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7086653765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745403356844E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.32D-07 Max=9.52D-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 -0.003033740 0.000003384 -0.000859459 2 1 -0.000204760 -0.000001480 -0.000044695 3 1 -0.000297263 -0.000000998 -0.000090939 4 6 -0.003033957 -0.000003029 -0.000859279 5 1 -0.000297309 0.000001061 -0.000090920 6 1 -0.000204779 0.000001481 -0.000044659 7 6 0.001089567 0.000011427 0.000178179 8 1 0.000056897 -0.000004174 -0.000006482 9 6 0.001089641 -0.000011500 0.000178225 10 1 0.000056922 0.000004174 -0.000006462 11 6 0.001997863 -0.000077226 0.000675350 12 1 0.000214075 -0.000002661 0.000079361 13 1 0.000177441 -0.000013184 0.000068430 14 6 0.001997881 0.000076941 0.000675517 15 1 0.000177454 0.000013158 0.000068455 16 1 0.000214067 0.000002628 0.000079377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033957 RMS 0.000812606 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 = 0.002248148 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48645 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889657 0.664097 -0.394806 2 1 0 -1.512342 1.258377 -1.216192 3 1 0 -2.261901 1.262560 0.424698 4 6 0 -1.889812 -0.663877 -0.394541 5 1 0 -2.262193 -1.261925 0.425203 6 1 0 -1.512642 -1.258572 -1.215693 7 6 0 1.293348 0.733956 -0.264283 8 1 0 1.838485 1.184523 -1.099333 9 6 0 1.293250 -0.734017 -0.264432 10 1 0 1.838210 -1.184488 -1.099649 11 6 0 0.688366 -1.506845 0.642198 12 1 0 0.700749 -2.585835 0.599449 13 1 0 0.140369 -1.119528 1.489925 14 6 0 0.688436 1.506681 0.642415 15 1 0 0.140265 1.119265 1.489985 16 1 0 0.700965 2.585678 0.599883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081763 0.000000 3 H 1.080884 1.803989 0.000000 4 C 1.327974 2.124301 2.126209 0.000000 5 H 2.126208 3.099738 2.524486 1.080884 0.000000 6 H 2.124301 2.516949 3.099739 1.081763 1.803990 7 C 3.186446 3.008828 3.659769 3.478996 4.135312 8 H 3.829653 3.353677 4.375148 4.220606 5.012472 9 C 3.478881 3.570270 4.135252 3.186492 3.659980 10 H 4.220315 4.148176 5.012243 3.829668 4.375439 11 C 3.526269 3.992891 4.052282 2.903864 2.968648 12 H 4.273267 4.792942 4.859833 3.375344 3.249942 13 H 3.294622 3.963452 3.546822 2.807216 2.631769 14 C 2.903849 2.891280 2.968414 3.526183 4.051984 15 H 2.807169 3.173935 2.631686 3.294275 3.546214 16 H 3.375381 3.155723 3.249600 4.273244 4.859513 6 7 8 9 10 6 H 0.000000 7 C 3.570564 0.000000 8 H 4.148772 1.094300 0.000000 9 C 3.008835 1.467972 2.162206 0.000000 10 H 3.353679 2.162206 2.369011 1.094301 0.000000 11 C 2.890992 2.491766 3.405754 1.336085 2.111891 12 H 3.155229 3.481123 4.289044 2.127575 2.478815 13 H 3.173665 2.800358 3.859599 2.134366 3.097221 14 C 3.992986 1.336085 2.111891 2.491766 3.405753 15 H 3.963194 2.134367 3.097221 2.800358 3.859598 16 H 4.793186 2.127575 2.478814 3.481122 4.289042 11 12 13 14 15 11 C 0.000000 12 H 1.079907 0.000000 13 H 1.081184 1.804724 0.000000 14 C 3.013526 4.092760 2.813472 0.000000 15 H 2.813470 3.851618 2.238793 1.081184 0.000000 16 H 4.092761 5.171513 3.851622 1.079907 1.804725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853741 2.7129100 1.9003161 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099788694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741176015312E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.33D-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 -0.002605348 0.000004798 -0.000703784 2 1 -0.000173243 -0.000002057 -0.000032575 3 1 -0.000261981 -0.000001496 -0.000079689 4 6 -0.002605530 -0.000004496 -0.000703621 5 1 -0.000262016 0.000001550 -0.000079671 6 1 -0.000173261 0.000002058 -0.000032544 7 6 0.001007185 0.000007096 0.000160311 8 1 0.000057717 -0.000001811 -0.000001643 9 6 0.001007204 -0.000007167 0.000160314 10 1 0.000057723 0.000001810 -0.000001636 11 6 0.001656413 -0.000022381 0.000538803 12 1 0.000169711 0.000000602 0.000063142 13 1 0.000149661 -0.000004153 0.000055252 14 6 0.001656398 0.000022146 0.000538921 15 1 0.000149660 0.000004129 0.000055264 16 1 0.000169708 -0.000000629 0.000063157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605530 RMS 0.000692999 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 = 0.002261796 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74773 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.909917 0.664058 -0.400122 2 1 0 -1.527611 1.258441 -1.219116 3 1 0 -2.286130 1.262510 0.417584 4 6 0 -1.910074 -0.663835 -0.399855 5 1 0 -2.286426 -1.261870 0.418092 6 1 0 -1.527912 -1.258637 -1.218614 7 6 0 1.301435 0.733987 -0.263034 8 1 0 1.844362 1.184456 -1.099605 9 6 0 1.301336 -0.734049 -0.263183 10 1 0 1.844086 -1.184421 -1.099920 11 6 0 0.700989 -1.506905 0.646282 12 1 0 0.715785 -2.585933 0.605054 13 1 0 0.153621 -1.119675 1.494404 14 6 0 0.701058 1.506739 0.646500 15 1 0 0.153516 1.119411 1.494465 16 1 0 0.716000 2.585774 0.605489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081758 0.000000 3 H 1.080891 1.803928 0.000000 4 C 1.327894 2.124291 2.126131 0.000000 5 H 2.126131 3.099712 2.524380 1.080890 0.000000 6 H 2.124291 2.517078 3.099713 1.081758 1.803928 7 C 3.215037 3.031937 3.689607 3.505198 4.161745 8 H 3.854179 3.374901 4.401013 4.242831 5.035009 9 C 3.505082 3.589814 4.161683 3.215084 3.689819 10 H 4.242538 4.165348 5.034777 3.854195 4.401305 11 C 3.553149 4.011671 4.079808 2.936463 3.006120 12 H 4.297340 4.810367 4.884378 3.405794 3.286543 13 H 3.321012 3.980599 3.575854 2.838106 2.670673 14 C 2.936447 2.917043 3.005884 3.553064 4.079513 15 H 2.838056 3.195159 2.670585 3.320666 3.575248 16 H 3.405831 3.181946 3.286201 4.297318 4.884060 6 7 8 9 10 6 H 0.000000 7 C 3.590109 0.000000 8 H 4.165945 1.094322 0.000000 9 C 3.031944 1.468035 2.162207 0.000000 10 H 3.374903 2.162206 2.368877 1.094323 0.000000 11 C 2.916757 2.491784 3.405708 1.335983 2.111845 12 H 3.181455 3.481154 4.288984 2.127483 2.478757 13 H 3.194891 2.800381 3.859600 2.134262 3.097158 14 C 4.011765 1.335983 2.111845 2.491784 3.405707 15 H 3.980341 2.134262 3.097158 2.800380 3.859599 16 H 4.810612 2.127483 2.478757 3.481154 4.288982 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 H 1.081143 1.804684 0.000000 14 C 3.013644 4.092908 2.813660 0.000000 15 H 2.813658 3.851853 2.239086 1.081143 0.000000 16 H 4.092909 5.171707 3.851856 1.079917 1.804685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823408 2.6637470 1.8766586 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163942463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737575923431E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-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=9.67D-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 -0.002231635 0.000006176 -0.000571295 2 1 -0.000144927 -0.000002783 -0.000021229 3 1 -0.000230779 -0.000002136 -0.000070740 4 6 -0.002231787 -0.000005921 -0.000571149 5 1 -0.000230806 0.000002183 -0.000070723 6 1 -0.000144944 0.000002783 -0.000021203 7 6 0.000922337 0.000003817 0.000145810 8 1 0.000058186 -0.000000442 0.000002358 9 6 0.000922316 -0.000003886 0.000145784 10 1 0.000058179 0.000000441 0.000002356 11 6 0.001367963 0.000006243 0.000422395 12 1 0.000135046 0.000002138 0.000049457 13 1 0.000123945 0.000000676 0.000043115 14 6 0.001367928 -0.000006435 0.000422477 15 1 0.000123934 -0.000000696 0.000043119 16 1 0.000135044 -0.000002161 0.000049470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231787 RMS 0.000589831 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 = 0.002394233 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00902 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930303 0.664024 -0.405172 2 1 0 -1.542392 1.258495 -1.221464 3 1 0 -2.311355 1.262457 0.410320 4 6 0 -1.930461 -0.663800 -0.404904 5 1 0 -2.311654 -1.261812 0.410829 6 1 0 -1.542695 -1.258691 -1.220959 7 6 0 1.310097 0.734011 -0.261675 8 1 0 1.851253 1.184479 -1.099405 9 6 0 1.309998 -0.734073 -0.261824 10 1 0 1.850976 -1.184444 -1.099721 11 6 0 0.713239 -1.506777 0.650001 12 1 0 0.729896 -2.585838 0.610160 13 1 0 0.166377 -1.119463 1.498374 14 6 0 0.713308 1.506610 0.650219 15 1 0 0.166271 1.119197 1.498434 16 1 0 0.730111 2.585676 0.610596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081759 0.000000 3 H 1.080902 1.803895 0.000000 4 C 1.327824 2.124284 2.126061 0.000000 5 H 2.126060 3.099692 2.524269 1.080901 0.000000 6 H 2.124284 2.517186 3.099693 1.081759 1.803895 7 C 3.244331 3.054991 3.720988 3.532083 4.189589 8 H 3.879820 3.396646 4.428618 4.266126 5.059145 9 C 3.531966 3.609344 4.189524 3.244378 3.721201 10 H 4.265831 4.183028 5.058908 3.879834 4.428909 11 C 3.579676 4.029513 4.107831 2.968600 3.044206 12 H 4.320782 4.826700 4.909024 3.435416 3.323222 13 H 3.346697 3.996510 3.605075 2.868245 2.709918 14 C 2.968582 2.941588 3.043969 3.579592 4.107537 15 H 2.868191 3.215086 2.709825 3.346350 3.604470 16 H 3.435453 3.206575 3.322881 4.320761 4.908707 6 7 8 9 10 6 H 0.000000 7 C 3.609641 0.000000 8 H 4.183628 1.094332 0.000000 9 C 3.055000 1.468084 2.162254 0.000000 10 H 3.396648 2.162254 2.368924 1.094332 0.000000 11 C 2.941305 2.491691 3.405636 1.335896 2.111841 12 H 3.206085 3.481110 4.288979 2.127418 2.478793 13 H 3.214822 2.800220 3.859457 2.134172 3.097126 14 C 4.029608 1.335896 2.111841 2.491691 3.405635 15 H 3.996250 2.134172 3.097127 2.800220 3.859457 16 H 4.826945 2.127418 2.478793 3.481110 4.288978 11 12 13 14 15 11 C 0.000000 12 H 1.079925 0.000000 13 H 1.081113 1.804642 0.000000 14 C 3.013386 4.092677 2.813318 0.000000 15 H 2.813317 3.851491 2.238660 1.081114 0.000000 16 H 4.092678 5.171514 3.851493 1.079925 1.804642 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804167 2.6155665 1.8531877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276596090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734514704201E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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=9.69D-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 -0.001907096 0.000007800 -0.000459148 2 1 -0.000119690 -0.000003787 -0.000010282 3 1 -0.000203396 -0.000003064 -0.000064191 4 6 -0.001907222 -0.000007585 -0.000459016 5 1 -0.000203416 0.000003104 -0.000064177 6 1 -0.000119706 0.000003788 -0.000010261 7 6 0.000838271 0.000001346 0.000133947 8 1 0.000058144 0.000000223 0.000005544 9 6 0.000838214 -0.000001411 0.000133894 10 1 0.000058125 -0.000000224 0.000005534 11 6 0.001125266 0.000017008 0.000323866 12 1 0.000107905 0.000002507 0.000037860 13 1 0.000100753 0.000002596 0.000032323 14 6 0.001125211 -0.000017163 0.000323917 15 1 0.000100732 -0.000002612 0.000032318 16 1 0.000107906 -0.000002525 0.000037873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907222 RMS 0.000501151 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 = 0.002829025 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27030 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950793 0.663996 -0.409922 2 1 0 -1.556420 1.258538 -1.223069 3 1 0 -2.337754 1.262404 0.402820 4 6 0 -1.950952 -0.663768 -0.409653 5 1 0 -2.338057 -1.261754 0.403331 6 1 0 -1.556725 -1.258735 -1.222561 7 6 0 1.319325 0.734029 -0.260183 8 1 0 1.859271 1.184550 -1.098668 9 6 0 1.319225 -0.734092 -0.260333 10 1 0 1.858991 -1.184515 -1.098986 11 6 0 0.725094 -1.506556 0.653301 12 1 0 0.743208 -2.585644 0.614694 13 1 0 0.178435 -1.119074 1.501702 14 6 0 0.725162 1.506387 0.653520 15 1 0 0.178326 1.118806 1.501761 16 1 0 0.743424 2.585481 0.615132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081767 0.000000 3 H 1.080917 1.803888 0.000000 4 C 1.327764 2.124279 2.125998 0.000000 5 H 2.125998 3.099678 2.524158 1.080917 0.000000 6 H 2.124279 2.517273 3.099679 1.081767 1.803889 7 C 3.274294 3.077689 3.754062 3.559620 4.218986 8 H 3.906653 3.418757 4.458200 4.290551 5.085073 9 C 3.559501 3.628605 4.218918 3.274340 3.754276 10 H 4.290251 4.201064 5.084831 3.906664 4.458490 11 C 3.605843 4.046210 4.136534 3.000231 3.083067 12 H 4.343690 4.841839 4.934034 3.464303 3.360290 13 H 3.371537 4.010878 3.634583 2.897391 2.749456 14 C 3.000211 2.964563 3.082829 3.605759 4.136243 15 H 2.897332 3.233198 2.749355 3.371187 3.633978 16 H 3.464339 3.229403 3.359951 4.343670 4.933720 6 7 8 9 10 6 H 0.000000 7 C 3.628904 0.000000 8 H 4.201669 1.094334 0.000000 9 C 3.077698 1.468121 2.162323 0.000000 10 H 3.418757 2.162323 2.369065 1.094334 0.000000 11 C 2.964282 2.491542 3.405554 1.335821 2.111858 12 H 3.228914 3.481027 4.289005 2.127372 2.478877 13 H 3.232939 2.799975 3.859251 2.134099 3.097116 14 C 4.046305 1.335821 2.111858 2.491542 3.405554 15 H 4.010615 2.134099 3.097116 2.799975 3.859250 16 H 4.842085 2.127372 2.478877 3.481027 4.289004 11 12 13 14 15 11 C 0.000000 12 H 1.079931 0.000000 13 H 1.081093 1.804599 0.000000 14 C 3.012942 4.092255 2.812715 0.000000 15 H 2.812715 3.850835 2.237880 1.081093 0.000000 16 H 4.092255 5.171125 3.850837 1.079931 1.804600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794371 2.5684533 1.8298822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436749075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731914487648E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-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 -0.001626449 0.000010016 -0.000364625 2 1 -0.000097482 -0.000005267 0.000000792 3 1 -0.000179400 -0.000004491 -0.000060278 4 6 -0.001626554 -0.000009836 -0.000364508 5 1 -0.000179415 0.000004523 -0.000060265 6 1 -0.000097495 0.000005268 0.000000809 7 6 0.000757603 -0.000000458 0.000123736 8 1 0.000057539 0.000000449 0.000008031 9 6 0.000757511 0.000000396 0.000123661 10 1 0.000057509 -0.000000451 0.000008012 11 6 0.000921574 0.000017468 0.000241240 12 1 0.000086496 0.000002214 0.000028137 13 1 0.000080297 0.000002803 0.000022927 14 6 0.000921501 -0.000017592 0.000241266 15 1 0.000080265 -0.000002817 0.000022914 16 1 0.000086501 -0.000002228 0.000028150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626554 RMS 0.000425218 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 = 0.003978243 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53157 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971353 0.663971 -0.414332 2 1 0 -1.569355 1.258570 -1.223716 3 1 0 -2.365564 1.262353 0.394964 4 6 0 -1.971514 -0.663741 -0.414062 5 1 0 -2.365869 -1.261698 0.395478 6 1 0 -1.569662 -1.258767 -1.223205 7 6 0 1.329113 0.734043 -0.258541 8 1 0 1.868527 1.184633 -1.097331 9 6 0 1.329012 -0.734107 -0.258692 10 1 0 1.868241 -1.184599 -1.097654 11 6 0 0.736518 -1.506312 0.656129 12 1 0 0.755805 -2.585424 0.618589 13 1 0 0.189595 -1.118649 1.504259 14 6 0 0.736585 1.506142 0.656348 15 1 0 0.189480 1.118379 1.504315 16 1 0 0.756022 2.585259 0.619030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081782 0.000000 3 H 1.080937 1.803909 0.000000 4 C 1.327712 2.124277 2.125945 0.000000 5 H 2.125944 3.099674 2.524052 1.080937 0.000000 6 H 2.124277 2.517337 3.099674 1.081782 1.803910 7 C 3.304884 3.099647 3.789040 3.587774 4.250132 8 H 3.934750 3.440999 4.490046 4.316163 5.113036 9 C 3.587653 3.647268 4.250060 3.304930 3.789253 10 H 4.315857 4.219246 5.112787 3.934756 4.490332 11 C 3.631608 4.061458 4.166129 3.031281 3.122912 12 H 4.366106 4.855590 4.959672 3.492492 3.398070 13 H 3.395353 4.023298 3.664498 2.925284 2.789311 14 C 3.031260 2.985514 3.122672 3.631524 4.165839 15 H 2.925217 3.248893 2.789200 3.394998 3.663891 16 H 3.492529 3.250107 3.397732 4.366088 4.959360 6 7 8 9 10 6 H 0.000000 7 C 3.647569 0.000000 8 H 4.219857 1.094334 0.000000 9 C 3.099655 1.468150 2.162396 0.000000 10 H 3.440994 2.162396 2.369232 1.094334 0.000000 11 C 2.985236 2.491382 3.405474 1.335757 2.111883 12 H 3.249618 3.480934 4.289040 2.127338 2.478975 13 H 3.248642 2.799720 3.859040 2.134043 3.097120 14 C 4.061553 1.335757 2.111883 2.491382 3.405474 15 H 4.023029 2.134043 3.097120 2.799720 3.859040 16 H 4.855838 2.127337 2.478975 3.480934 4.289040 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 H 1.081079 1.804559 0.000000 14 C 3.012454 4.091785 2.812059 0.000000 15 H 2.812059 3.850116 2.237028 1.081079 0.000000 16 H 4.091786 5.170683 3.850117 1.079937 1.804560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793049 2.5224966 1.8067451 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2646750686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706544932E-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=9.66D-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 -0.001384794 0.000013322 -0.000285217 2 1 -0.000078391 -0.000007531 0.000012749 3 1 -0.000158186 -0.000006741 -0.000059468 4 6 -0.001384882 -0.000013173 -0.000285111 5 1 -0.000158195 0.000006767 -0.000059458 6 1 -0.000078401 0.000007535 0.000012763 7 6 0.000682169 -0.000001621 0.000114387 8 1 0.000056391 0.000000434 0.000010001 9 6 0.000682044 0.000001563 0.000114288 10 1 0.000056349 -0.000000437 0.000009974 11 6 0.000750963 0.000013507 0.000172595 12 1 0.000069429 0.000001669 0.000020159 13 1 0.000062615 0.000002224 0.000014794 14 6 0.000750876 -0.000013604 0.000172600 15 1 0.000062575 -0.000002233 0.000014771 16 1 0.000069438 -0.000001682 0.000020174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384882 RMS 0.000360503 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 = 0.006561777 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79283 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991934 0.663949 -0.418352 2 1 0 -1.580766 1.258589 -1.223121 3 1 0 -2.395084 1.262308 0.386584 4 6 0 -1.992095 -0.663718 -0.418080 5 1 0 -2.395391 -1.261647 0.387100 6 1 0 -1.581074 -1.258787 -1.222607 7 6 0 1.339459 0.734054 -0.256743 8 1 0 1.879128 1.184709 -1.095334 9 6 0 1.339355 -0.734118 -0.256895 10 1 0 1.878833 -1.184675 -1.095663 11 6 0 0.747458 -1.506090 0.658428 12 1 0 0.767720 -2.585222 0.621796 13 1 0 0.199653 -1.118271 1.505908 14 6 0 0.747523 1.505918 0.658647 15 1 0 0.199529 1.117999 1.505959 16 1 0 0.767939 2.585055 0.622239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081808 0.000000 3 H 1.080964 1.803961 0.000000 4 C 1.327667 2.124276 2.125901 0.000000 5 H 2.125901 3.099681 2.523955 1.080964 0.000000 6 H 2.124276 2.517376 3.099681 1.081808 1.803962 7 C 3.336047 3.120374 3.826190 3.616496 4.283277 8 H 3.964166 3.463041 4.524487 4.343009 5.143325 9 C 3.616372 3.664912 4.283202 3.336090 3.826401 10 H 4.342695 4.237288 5.143068 3.964165 4.524766 11 C 3.656883 4.074838 4.196843 3.061636 3.163996 12 H 4.388019 4.867647 4.986194 3.519958 3.436889 13 H 3.417914 4.033231 3.694956 2.951628 2.829583 14 C 3.061611 3.003856 3.163755 3.656798 4.196554 15 H 2.951549 3.261455 2.829459 3.417552 3.694343 16 H 3.519996 3.268222 3.436554 4.388004 4.985886 6 7 8 9 10 6 H 0.000000 7 C 3.665217 0.000000 8 H 4.237909 1.094335 0.000000 9 C 3.120382 1.468172 2.162460 0.000000 10 H 3.463028 2.162460 2.369385 1.094335 0.000000 11 C 3.003583 2.491234 3.405402 1.335702 2.111908 12 H 3.267734 3.480849 4.289073 2.127310 2.479066 13 H 3.261215 2.799500 3.858862 2.134003 3.097132 14 C 4.074933 1.335702 2.111908 2.491234 3.405402 15 H 4.032955 2.134003 3.097132 2.799500 3.858861 16 H 4.867899 2.127310 2.479066 3.480848 4.289072 11 12 13 14 15 11 C 0.000000 12 H 1.079944 0.000000 13 H 1.081071 1.804522 0.000000 14 C 3.012008 4.091356 2.811473 0.000000 15 H 2.811473 3.849472 2.236270 1.081071 0.000000 16 H 4.091356 5.170277 3.849473 1.079944 1.804523 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800075 2.4778031 1.7838120 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9913743453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727830016799E-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=4.86D-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=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.86D-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 -0.001177711 0.000018484 -0.000218658 2 1 -0.000062740 -0.000011075 0.000026696 3 1 -0.000138908 -0.000010323 -0.000062602 4 6 -0.001177781 -0.000018360 -0.000218561 5 1 -0.000138914 0.000010340 -0.000062596 6 1 -0.000062748 0.000011083 0.000026707 7 6 0.000613063 -0.000002092 0.000105555 8 1 0.000054740 0.000000290 0.000011695 9 6 0.000612903 0.000002040 0.000105431 10 1 0.000054689 -0.000000294 0.000011657 11 6 0.000608446 0.000008949 0.000115915 12 1 0.000055685 0.000001144 0.000013766 13 1 0.000047642 0.000001433 0.000007674 14 6 0.000608343 -0.000009026 0.000115899 15 1 0.000047595 -0.000001438 0.000007640 16 1 0.000055696 -0.000001155 0.000013781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177781 RMS 0.000305682 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 = 0.011451778 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05408 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012459 0.663931 -0.421920 2 1 0 -1.590115 1.258595 -1.220918 3 1 0 -2.426669 1.262268 0.377446 4 6 0 -2.012622 -0.663697 -0.421646 5 1 0 -2.426979 -1.261603 0.377965 6 1 0 -1.590425 -1.258793 -1.220401 7 6 0 1.350356 0.734062 -0.254790 8 1 0 1.891173 1.184769 -1.092618 9 6 0 1.350249 -0.734127 -0.254945 10 1 0 1.890865 -1.184736 -1.092957 11 6 0 0.757840 -1.505907 0.660141 12 1 0 0.778941 -2.585056 0.624275 13 1 0 0.208396 -1.117973 1.506504 14 6 0 0.757904 1.505733 0.660359 15 1 0 0.208260 1.117700 1.506547 16 1 0 0.779163 2.584887 0.624722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081849 0.000000 3 H 1.081000 1.804052 0.000000 4 C 1.327629 2.124277 2.125871 0.000000 5 H 2.125870 3.099704 2.523871 1.081000 0.000000 6 H 2.124277 2.517388 3.099705 1.081849 1.804052 7 C 3.367696 3.139253 3.865830 3.645709 4.318717 8 H 3.994929 3.484433 4.561892 4.371115 5.176272 9 C 3.645581 3.681003 4.318637 3.367737 3.866039 10 H 4.370790 4.254816 5.176004 3.994915 4.562159 11 C 3.681523 4.085797 4.228925 3.091123 3.206615 12 H 4.409349 4.877583 5.013857 3.546604 3.477085 13 H 3.438924 4.039993 3.726109 2.976080 2.870441 14 C 3.091095 3.018853 3.206372 3.681437 4.228637 15 H 2.975984 3.270025 2.870299 3.438549 3.725488 16 H 3.546644 3.283126 3.476755 4.409337 5.013554 6 7 8 9 10 6 H 0.000000 7 C 3.681313 0.000000 8 H 4.255449 1.094338 0.000000 9 C 3.139258 1.468189 2.162512 0.000000 10 H 3.484409 2.162512 2.369505 1.094338 0.000000 11 C 3.018584 2.491111 3.405341 1.335655 2.111930 12 H 3.282636 3.480777 4.289098 2.127289 2.479144 13 H 3.269800 2.799332 3.858730 2.133980 3.097152 14 C 4.085892 1.335655 2.111930 2.491111 3.405340 15 H 4.039706 2.133980 3.097152 2.799332 3.858729 16 H 4.877838 2.127289 2.479144 3.480777 4.289098 11 12 13 14 15 11 C 0.000000 12 H 1.079951 0.000000 13 H 1.081069 1.804489 0.000000 14 C 3.011640 4.091003 2.811006 0.000000 15 H 2.811006 3.848959 2.235673 1.081070 0.000000 16 H 4.091003 5.169943 3.848959 1.079951 1.804490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816139 2.4345147 1.7611556 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7250667369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230708428E-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=1.63D-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=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-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 -0.001001287 0.000026663 -0.000162948 2 1 -0.000051240 -0.000016664 0.000044248 3 1 -0.000120367 -0.000016020 -0.000071050 4 6 -0.001001346 -0.000026560 -0.000162859 5 1 -0.000120370 0.000016027 -0.000071046 6 1 -0.000051244 0.000016678 0.000044254 7 6 0.000550764 -0.000001743 0.000097374 8 1 0.000052621 0.000000051 0.000013387 9 6 0.000550566 0.000001700 0.000097223 10 1 0.000052559 -0.000000058 0.000013333 11 6 0.000489947 0.000005766 0.000069093 12 1 0.000044535 0.000000775 0.000008734 13 1 0.000035271 0.000000680 0.000001251 14 6 0.000489826 -0.000005829 0.000069052 15 1 0.000035214 -0.000000682 0.000001202 16 1 0.000044550 -0.000000784 0.000008752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001346 RMS 0.000259670 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 = 0.020478678 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31530 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032817 0.663916 -0.424963 2 1 0 -1.596761 1.258584 -1.216643 3 1 0 -2.460711 1.262237 0.367242 4 6 0 -2.032981 -0.663680 -0.424688 5 1 0 -2.461022 -1.261566 0.367765 6 1 0 -1.597073 -1.258783 -1.216123 7 6 0 1.361784 0.734068 -0.252695 8 1 0 1.904738 1.184812 -1.089127 9 6 0 1.361673 -0.734134 -0.252854 10 1 0 1.904411 -1.184780 -1.089479 11 6 0 0.767568 -1.505763 0.661203 12 1 0 0.789415 -2.584927 0.625995 13 1 0 0.215604 -1.117753 1.505895 14 6 0 0.767629 1.505588 0.661420 15 1 0 0.215450 1.117479 1.505926 16 1 0 0.789641 2.584757 0.626447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081911 0.000000 3 H 1.081050 1.804194 0.000000 4 C 1.327596 2.124283 2.125855 0.000000 5 H 2.125855 3.099750 2.523803 1.081050 0.000000 6 H 2.124283 2.517367 3.099751 1.081911 1.804194 7 C 3.399694 3.155520 3.908293 3.675284 4.356762 8 H 4.027008 3.504597 4.602624 4.400459 5.212214 9 C 3.675150 3.694881 4.356676 3.399730 3.908497 10 H 4.400117 4.271347 5.211930 4.026978 4.602876 11 C 3.705324 4.093650 4.262631 3.119510 3.251082 12 H 4.429954 4.884847 5.042910 3.572261 3.518993 13 H 3.458028 4.042754 3.758130 2.998245 2.912104 14 C 3.119478 3.029600 3.250837 3.705236 4.262343 15 H 2.998126 3.273592 2.911939 3.457635 3.757495 16 H 3.572306 3.294030 3.518669 4.429946 5.042612 6 7 8 9 10 6 H 0.000000 7 C 3.695197 0.000000 8 H 4.271998 1.094344 0.000000 9 C 3.155522 1.468202 2.162551 0.000000 10 H 3.504555 2.162551 2.369592 1.094344 0.000000 11 C 3.029336 2.491012 3.405291 1.335616 2.111949 12 H 3.293536 3.480723 4.289117 2.127273 2.479210 13 H 3.273388 2.799215 3.858643 2.133972 3.097181 14 C 4.093743 1.335616 2.111949 2.491012 3.405291 15 H 4.042451 2.133971 3.097181 2.799215 3.858642 16 H 4.885106 2.127273 2.479210 3.480723 4.289117 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.081074 1.804462 0.000000 14 C 3.011351 4.090727 2.810657 0.000000 15 H 2.810657 3.848575 2.235232 1.081075 0.000000 16 H 4.090727 5.169685 3.848575 1.079960 1.804463 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842566 2.3928290 1.7388895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4676975151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859907709E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.27D-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 -0.000852135 0.000039552 -0.000116363 2 1 -0.000045175 -0.000025421 0.000067623 3 1 -0.000100831 -0.000024972 -0.000086815 4 6 -0.000852183 -0.000039467 -0.000116278 5 1 -0.000100829 0.000024965 -0.000086816 6 1 -0.000045175 0.000025446 0.000067625 7 6 0.000495336 -0.000000423 0.000090282 8 1 0.000050048 -0.000000307 0.000015369 9 6 0.000495098 0.000000394 0.000090094 10 1 0.000049982 0.000000295 0.000015296 11 6 0.000392172 0.000004676 0.000030056 12 1 0.000035479 0.000000598 0.000004809 13 1 0.000025372 0.000000004 -0.000004813 14 6 0.000392032 -0.000004732 0.000029988 15 1 0.000025315 0.000000001 -0.000004884 16 1 0.000035494 -0.000000608 0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852183 RMS 0.000221696 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 = 0.036650809 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57649 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052847 0.663903 -0.427402 2 1 0 -1.599999 1.258553 -1.209737 3 1 0 -2.497568 1.262214 0.355584 4 6 0 -2.053011 -0.663665 -0.427125 5 1 0 -2.497881 -1.261539 0.356110 6 1 0 -1.600311 -1.258753 -1.209213 7 6 0 1.373691 0.734072 -0.250476 8 1 0 1.919849 1.184841 -1.084818 9 6 0 1.373573 -0.734139 -0.250640 10 1 0 1.919496 -1.184810 -1.085189 11 6 0 0.776528 -1.505652 0.661550 12 1 0 0.799057 -2.584830 0.626927 13 1 0 0.221064 -1.117595 1.503938 14 6 0 0.776585 1.505477 0.661765 15 1 0 0.220886 1.117321 1.503953 16 1 0 0.799289 2.584659 0.627383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082002 0.000000 3 H 1.081120 1.804404 0.000000 4 C 1.327567 2.124294 2.125859 0.000000 5 H 2.125858 3.099828 2.523754 1.081120 0.000000 6 H 2.124293 2.517307 3.099829 1.082002 1.804404 7 C 3.431820 3.168295 3.953845 3.705018 4.397668 8 H 4.060281 3.522835 4.646969 4.430931 5.251418 9 C 3.704877 3.705782 4.397575 3.431850 3.954043 10 H 4.430567 4.286302 5.251115 4.060228 4.647198 11 C 3.728022 4.097612 4.298186 3.146498 3.297672 12 H 4.449633 4.888804 5.073571 3.596693 3.562898 13 H 3.474835 4.040592 3.791197 3.017694 2.954808 14 C 3.146461 3.035068 3.297423 3.727931 4.297899 15 H 3.017545 3.271036 2.954613 3.474418 3.790543 16 H 3.596743 3.300023 3.562584 4.449631 5.073280 6 7 8 9 10 6 H 0.000000 7 C 3.706106 0.000000 8 H 4.286976 1.094353 0.000000 9 C 3.168291 1.468211 2.162581 0.000000 10 H 3.522768 2.162581 2.369652 1.094353 0.000000 11 C 3.034811 2.490935 3.405251 1.335584 2.111968 12 H 3.299524 3.480683 4.289134 2.127263 2.479270 13 H 3.270860 2.799141 3.858594 2.133978 3.097220 14 C 4.097702 1.335584 2.111968 2.490935 3.405251 15 H 4.040267 2.133978 3.097220 2.799141 3.858593 16 H 4.889068 2.127263 2.479270 3.480682 4.289134 11 12 13 14 15 11 C 0.000000 12 H 1.079969 0.000000 13 H 1.081086 1.804440 0.000000 14 C 3.011129 4.090517 2.810404 0.000000 15 H 2.810403 3.848296 2.234916 1.081087 0.000000 16 H 4.090517 5.169490 3.848296 1.079969 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881030 2.3530145 1.7171721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2218960409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673296184E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 -0.000727350 0.000059310 -0.000077459 2 1 -0.000046544 -0.000038784 0.000099467 3 1 -0.000077908 -0.000038637 -0.000112365 4 6 -0.000727393 -0.000059238 -0.000077377 5 1 -0.000077902 0.000038611 -0.000112371 6 1 -0.000046539 0.000038824 0.000099463 7 6 0.000446616 0.000002043 0.000084795 8 1 0.000047022 -0.000000825 0.000017899 9 6 0.000446337 -0.000002050 0.000084563 10 1 0.000046953 0.000000805 0.000017795 11 6 0.000312477 0.000005763 -0.000003031 12 1 0.000028147 0.000000606 0.000001742 13 1 0.000017831 -0.000000660 -0.000010825 14 6 0.000312314 -0.000005823 -0.000003133 15 1 0.000017773 0.000000673 -0.000010928 16 1 0.000028166 -0.000000616 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727393 RMS 0.000191511 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 = 0.064380132 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83765 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072335 0.663892 -0.429161 2 1 0 -1.599165 1.258501 -1.199584 3 1 0 -2.537459 1.262202 0.342015 4 6 0 -2.072500 -0.663652 -0.428883 5 1 0 -2.537774 -1.261523 0.342544 6 1 0 -1.599478 -1.258702 -1.199057 7 6 0 1.385977 0.734075 -0.248160 8 1 0 1.936440 1.184860 -1.079675 9 6 0 1.385850 -0.734144 -0.248331 10 1 0 1.936051 -1.184830 -1.080072 11 6 0 0.784599 -1.505567 0.661130 12 1 0 0.807769 -2.584758 0.627045 13 1 0 0.224605 -1.117483 1.500528 14 6 0 0.784650 1.505391 0.661342 15 1 0 0.224394 1.117207 1.500520 16 1 0 0.808009 2.584586 0.627509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082129 0.000000 3 H 1.081216 1.804699 0.000000 4 C 1.327543 2.124311 2.125884 0.000000 5 H 2.125884 3.099946 2.523725 1.081216 0.000000 6 H 2.124311 2.517203 3.099946 1.082129 1.804699 7 C 3.463757 3.176681 4.002572 3.734618 4.441527 8 H 4.094491 3.538404 4.694993 4.462301 5.293967 9 C 3.734467 3.712927 4.441425 3.463777 4.002759 10 H 4.461907 4.299058 5.293637 4.094406 4.695192 11 C 3.749314 4.096908 4.335718 3.171745 3.346522 12 H 4.468142 4.888819 5.105966 3.619611 3.608954 13 H 3.488973 4.032623 3.825448 3.034021 2.998735 14 C 3.171700 3.034234 3.346270 3.749219 4.335429 15 H 3.033831 3.261272 2.998498 3.488521 3.824766 16 H 3.619669 3.300191 3.608651 4.468148 5.105685 6 7 8 9 10 6 H 0.000000 7 C 3.713261 0.000000 8 H 4.299764 1.094364 0.000000 9 C 3.176669 1.468218 2.162604 0.000000 10 H 3.538302 2.162604 2.369690 1.094364 0.000000 11 C 3.033985 2.490875 3.405222 1.335559 2.111989 12 H 3.299684 3.480655 4.289150 2.127260 2.479328 13 H 3.261133 2.799100 3.858576 2.133998 3.097270 14 C 4.096994 1.335559 2.111990 2.490875 3.405222 15 H 4.032267 2.133998 3.097270 2.799100 3.858575 16 H 4.889090 2.127260 2.479328 3.480655 4.289150 11 12 13 14 15 11 C 0.000000 12 H 1.079978 0.000000 13 H 1.081107 1.804425 0.000000 14 C 3.010957 4.090358 2.810222 0.000000 15 H 2.810222 3.848095 2.234690 1.081107 0.000000 16 H 4.090358 5.169344 3.848095 1.079978 1.804426 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933188 2.3154035 1.6962026 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9908575419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630199240E-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=1.30D-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=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-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 -0.000624423 0.000088009 -0.000045092 2 1 -0.000057871 -0.000058142 0.000141977 3 1 -0.000048729 -0.000058415 -0.000149751 4 6 -0.000624459 -0.000087949 -0.000045004 5 1 -0.000048719 0.000058362 -0.000149765 6 1 -0.000057861 0.000058206 0.000141964 7 6 0.000404346 0.000005678 0.000081257 8 1 0.000043566 -0.000001530 0.000021115 9 6 0.000404018 -0.000005651 0.000080960 10 1 0.000043499 0.000001495 0.000020964 11 6 0.000248671 0.000008816 -0.000031555 12 1 0.000022266 0.000000767 -0.000000670 13 1 0.000012491 -0.000001372 -0.000016952 14 6 0.000248480 -0.000008894 -0.000031706 15 1 0.000012437 0.000001397 -0.000017103 16 1 0.000022288 -0.000000780 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624459 RMS 0.000169672 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 = 0.106047285 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09876 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091045 0.663882 -0.430192 2 1 0 -1.593834 1.258424 -1.185616 3 1 0 -2.580314 1.262200 0.326066 4 6 0 -2.091211 -0.663640 -0.429912 5 1 0 -2.580630 -1.261517 0.326598 6 1 0 -1.594149 -1.258625 -1.185086 7 6 0 1.398491 0.734077 -0.245781 8 1 0 1.954320 1.184870 -1.073732 9 6 0 1.398351 -0.734147 -0.245962 10 1 0 1.953882 -1.184843 -1.074165 11 6 0 0.791682 -1.505501 0.659926 12 1 0 0.815466 -2.584705 0.626354 13 1 0 0.226161 -1.117402 1.495640 14 6 0 0.791726 1.505324 0.660133 15 1 0 0.225905 1.117127 1.495599 16 1 0 0.815718 2.584532 0.626827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082296 0.000000 3 H 1.081339 1.805087 0.000000 4 C 1.327522 2.124336 2.125932 0.000000 5 H 2.125931 3.100106 2.523717 1.081339 0.000000 6 H 2.124336 2.517049 3.100107 1.082296 1.805087 7 C 3.495110 3.179975 4.054234 3.763713 4.488141 8 H 4.129232 3.550680 4.746401 4.494198 5.339616 9 C 3.763550 3.715705 4.488028 3.495118 4.054408 10 H 4.493765 4.309091 5.339251 4.129103 4.746558 11 C 3.768912 4.090965 4.375156 3.194925 3.397517 12 H 4.485244 4.884425 5.140056 3.640736 3.657068 13 H 3.500178 4.018217 3.860922 3.046943 3.043929 14 C 3.194872 3.026326 3.397259 3.768810 4.374864 15 H 3.046697 3.243506 3.043636 3.499679 3.860201 16 H 3.640805 3.293851 3.656782 4.485260 5.139786 6 7 8 9 10 6 H 0.000000 7 C 3.716052 0.000000 8 H 4.309838 1.094378 0.000000 9 C 3.179950 1.468224 2.162622 0.000000 10 H 3.550531 2.162621 2.369713 1.094378 0.000000 11 C 3.026087 2.490829 3.405201 1.335539 2.112013 12 H 3.293334 3.480639 4.289169 2.127264 2.479389 13 H 3.243419 2.799085 3.858583 2.134031 3.097332 14 C 4.091045 1.335540 2.112014 2.490829 3.405201 15 H 4.017819 2.134031 3.097332 2.799085 3.858582 16 H 4.884705 2.127264 2.479389 3.480639 4.289169 11 12 13 14 15 11 C 0.000000 12 H 1.079988 0.000000 13 H 1.081135 1.804416 0.000000 14 C 3.010825 4.090237 2.810094 0.000000 15 H 2.810094 3.847951 2.234529 1.081135 0.000000 16 H 4.090237 5.169236 3.847951 1.079988 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000225 2.2803340 1.6761957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7778771664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693552640E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-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 -0.000541058 0.000126331 -0.000018411 2 1 -0.000081299 -0.000083948 0.000195057 3 1 -0.000010846 -0.000084756 -0.000198780 4 6 -0.000541095 -0.000126278 -0.000018319 5 1 -0.000010829 0.000084669 -0.000198804 6 1 -0.000081282 0.000084045 0.000195035 7 6 0.000368226 0.000010266 0.000079636 8 1 0.000039795 -0.000002389 0.000024904 9 6 0.000367839 -0.000010187 0.000079251 10 1 0.000039735 0.000002334 0.000024684 11 6 0.000198815 0.000013345 -0.000056263 12 1 0.000017624 0.000001036 -0.000002574 13 1 0.000009089 -0.000002137 -0.000023091 14 6 0.000198589 -0.000013457 -0.000056476 15 1 0.000009049 0.000002181 -0.000023313 16 1 0.000017648 -0.000001053 -0.000002536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541095 RMS 0.000157509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169497036 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 = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35985 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108774 0.663874 -0.430498 2 1 0 -1.584043 1.258322 -1.167446 3 1 0 -2.625677 1.262208 0.307346 4 6 0 -2.108939 -0.663630 -0.430217 5 1 0 -2.625992 -1.261522 0.307881 6 1 0 -1.584358 -1.258521 -1.166913 7 6 0 1.411046 0.734079 -0.243375 8 1 0 1.973171 1.184874 -1.067083 9 6 0 1.410889 -0.734150 -0.243568 10 1 0 1.972667 -1.184850 -1.067564 11 6 0 0.797746 -1.505451 0.657975 12 1 0 0.822125 -2.584667 0.624901 13 1 0 0.225829 -1.117347 1.489367 14 6 0 0.797780 1.505273 0.658175 15 1 0 0.225513 1.117072 1.489282 16 1 0 0.822392 2.584493 0.625386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082498 0.000000 3 H 1.081483 1.805554 0.000000 4 C 1.327504 2.124364 2.125998 0.000000 5 H 2.125998 3.100299 2.523730 1.081483 0.000000 6 H 2.124364 2.516843 3.100300 1.082498 1.805554 7 C 3.525489 3.177939 4.108205 3.791939 4.536957 8 H 4.164007 3.559388 4.800462 4.526168 5.387734 9 C 3.791759 3.713908 4.536829 3.525479 4.108361 10 H 4.525681 4.316162 5.387322 4.163820 4.800562 11 C 3.786634 4.079647 4.416186 3.215843 3.450225 12 H 4.500784 4.875522 5.175580 3.659890 3.706849 13 H 3.508418 3.997261 3.897504 3.056437 3.090240 14 C 3.215776 3.011139 3.449960 3.786523 4.415889 15 H 3.056115 3.217553 3.089874 3.507855 3.896729 16 H 3.659973 3.280840 3.706584 4.500812 5.175326 6 7 8 9 10 6 H 0.000000 7 C 3.714273 0.000000 8 H 4.316962 1.094393 0.000000 9 C 3.177898 1.468229 2.162636 0.000000 10 H 3.559175 2.162635 2.369724 1.094393 0.000000 11 C 3.010915 2.490795 3.405186 1.335525 2.112039 12 H 3.280308 3.480633 4.289191 2.127274 2.479450 13 H 3.217535 2.799091 3.858609 2.134074 3.097402 14 C 4.079717 1.335525 2.112040 2.490795 3.405186 15 H 3.996805 2.134074 3.097403 2.799091 3.858608 16 H 4.875812 2.127274 2.479451 3.480633 4.289191 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 H 1.081170 1.804412 0.000000 14 C 3.010724 4.090148 2.810008 0.000000 15 H 2.810009 3.847853 2.234419 1.081171 0.000000 16 H 4.090148 5.169161 3.847853 1.079999 1.804413 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082371 2.2480357 1.6573240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854382824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830875429E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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=2.21D-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 -0.000475027 0.000171957 0.000003128 2 1 -0.000116955 -0.000114642 0.000254364 3 1 0.000036198 -0.000116082 -0.000255066 4 6 -0.000475062 -0.000171909 0.000003235 5 1 0.000036220 0.000115954 -0.000255102 6 1 -0.000116929 0.000114777 0.000254331 7 6 0.000337901 0.000015213 0.000079424 8 1 0.000035953 -0.000003301 0.000028838 9 6 0.000337434 -0.000015061 0.000078910 10 1 0.000035903 0.000003216 0.000028518 11 6 0.000161053 0.000018510 -0.000077139 12 1 0.000014041 0.000001344 -0.000004070 13 1 0.000007222 -0.000002888 -0.000028795 14 6 0.000160780 -0.000018677 -0.000077442 15 1 0.000007195 0.000002957 -0.000029119 16 1 0.000014074 -0.000001367 -0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475062 RMS 0.000155801 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 = 0.248195650 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62096 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125429 0.663867 -0.430152 2 1 0 -1.570411 1.258193 -1.145001 3 1 0 -2.672738 1.262224 0.285632 4 6 0 -2.125595 -0.663621 -0.429869 5 1 0 -2.673053 -1.261537 0.286170 6 1 0 -1.570725 -1.258391 -1.144465 7 6 0 1.423472 0.734080 -0.240972 8 1 0 1.992608 1.184874 -1.059873 9 6 0 1.423292 -0.734153 -0.241182 10 1 0 1.992012 -1.184852 -1.060423 11 6 0 0.802860 -1.505413 0.655378 12 1 0 0.827813 -2.584643 0.622788 13 1 0 0.223896 -1.117313 1.481932 14 6 0 0.802881 1.505236 0.655568 15 1 0 0.223496 1.117040 1.481784 16 1 0 0.828101 2.584469 0.623290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082718 0.000000 3 H 1.081631 1.806060 0.000000 4 C 1.327488 2.124386 2.126074 0.000000 5 H 2.126073 3.100502 2.523761 1.081631 0.000000 6 H 2.124386 2.516585 3.100502 1.082718 1.806060 7 C 3.554633 3.171009 4.163554 3.819048 4.587143 8 H 4.198360 3.564789 4.856112 4.557788 5.437384 9 C 3.818846 3.707909 4.586994 3.554599 4.163685 10 H 4.557227 4.320472 5.436905 4.198090 4.856133 11 C 3.802503 4.063410 4.458286 3.234536 3.503964 12 H 4.514769 4.862504 5.212093 3.677095 3.757656 13 H 3.513972 3.970308 3.934949 3.062830 3.137349 14 C 3.234453 2.989246 3.503689 3.802379 4.457982 15 H 3.062403 3.184027 3.136882 3.513317 3.934096 16 H 3.677199 3.261705 3.757422 4.514815 5.211860 6 7 8 9 10 6 H 0.000000 7 C 3.708296 0.000000 8 H 4.321347 1.094409 0.000000 9 C 3.170943 1.468234 2.162647 0.000000 10 H 3.564486 2.162647 2.369727 1.094408 0.000000 11 C 2.989040 2.490770 3.405177 1.335514 2.112064 12 H 3.261151 3.480635 4.289214 2.127287 2.479511 13 H 3.184106 2.799114 3.858651 2.134124 3.097478 14 C 4.063466 1.335514 2.112065 2.490770 3.405177 15 H 3.969771 2.134125 3.097480 2.799114 3.858649 16 H 4.862807 2.127287 2.479512 3.480635 4.289215 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 H 1.081209 1.804412 0.000000 14 C 3.010649 4.090087 2.809958 0.000000 15 H 2.809959 3.847796 2.234353 1.081211 0.000000 16 H 4.090086 5.169112 3.847795 1.080010 1.804414 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178613 2.2185001 1.6396481 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141443785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016102716E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-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=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424067 0.000219258 0.000019793 2 1 -0.000161725 -0.000146413 0.000311382 3 1 0.000089669 -0.000148586 -0.000310093 4 6 -0.000424100 -0.000219213 0.000019911 5 1 0.000089697 0.000148413 -0.000310137 6 1 -0.000161693 0.000146593 0.000311341 7 6 0.000312860 0.000019722 0.000079786 8 1 0.000032333 -0.000004118 0.000032278 9 6 0.000312288 -0.000019459 0.000079092 10 1 0.000032316 0.000003988 0.000031818 11 6 0.000133589 0.000023263 -0.000093572 12 1 0.000011374 0.000001616 -0.000005208 13 1 0.000006389 -0.000003512 -0.000033396 14 6 0.000133260 -0.000023519 -0.000093994 15 1 0.000006405 0.000003617 -0.000033862 16 1 0.000011405 -0.000001649 -0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424100 RMS 0.000162545 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 = 0.332994753 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88210 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141087 0.663860 -0.429287 2 1 0 -1.554068 1.258043 -1.118564 3 1 0 -2.720518 1.262247 0.260933 4 6 0 -2.141252 -0.663613 -0.429002 5 1 0 -2.720832 -1.261560 0.261474 6 1 0 -1.554381 -1.258237 -1.118025 7 6 0 1.435660 0.734083 -0.238590 8 1 0 2.012260 1.184871 -1.052276 9 6 0 1.435450 -0.734157 -0.238823 10 1 0 2.011546 -1.184852 -1.052916 11 6 0 0.807201 -1.505388 0.652287 12 1 0 0.832700 -2.584632 0.620161 13 1 0 0.220801 -1.117302 1.473644 14 6 0 0.807203 1.505210 0.652463 15 1 0 0.220293 1.117029 1.473414 16 1 0 0.833015 2.584457 0.620684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082935 0.000000 3 H 1.081763 1.806553 0.000000 4 C 1.327473 2.124392 2.126146 0.000000 5 H 2.126146 3.100684 2.523807 1.081763 0.000000 6 H 2.124392 2.516280 3.100684 1.082935 1.806554 7 C 3.582515 3.160280 4.219277 3.845011 4.637788 8 H 4.232004 3.567695 4.912198 4.588793 5.487542 9 C 3.844781 3.698652 4.637613 3.582449 4.219375 10 H 4.588138 4.322691 5.486978 4.231630 4.912119 11 C 3.816784 4.043273 4.500863 3.251330 3.557977 12 H 4.527411 4.846233 5.249084 3.692620 3.808775 13 H 3.517414 3.938524 3.972944 3.066788 3.184866 14 C 3.251226 2.961965 3.557688 3.816641 4.500547 15 H 3.066227 3.144296 3.184269 3.516642 3.971989 16 H 3.692751 3.237673 3.808577 4.527479 5.248877 6 7 8 9 10 6 H 0.000000 7 C 3.699066 0.000000 8 H 4.323659 1.094424 0.000000 9 C 3.160181 1.468240 2.162657 0.000000 10 H 3.567277 2.162657 2.369723 1.094423 0.000000 11 C 2.961782 2.490753 3.405172 1.335504 2.112086 12 H 3.237093 3.480643 4.289238 2.127303 2.479566 13 H 3.144500 2.799152 3.858704 2.134178 3.097554 14 C 4.043309 1.335504 2.112088 2.490753 3.405172 15 H 3.937882 2.134179 3.097557 2.799152 3.858703 16 H 4.846552 2.127303 2.479567 3.480643 4.289238 11 12 13 14 15 11 C 0.000000 12 H 1.080023 0.000000 13 H 1.081251 1.804415 0.000000 14 C 3.010598 4.090049 2.809942 0.000000 15 H 2.809944 3.847776 2.234331 1.081253 0.000000 16 H 4.090049 5.169089 3.847774 1.080023 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286765 2.1914143 1.6230728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620802575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231565359E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-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=9.27D-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 -0.000385943 0.000261219 0.000031623 2 1 -0.000209796 -0.000174508 0.000356480 3 1 0.000144217 -0.000177518 -0.000354276 4 6 -0.000385967 -0.000261176 0.000031759 5 1 0.000144248 0.000177303 -0.000354324 6 1 -0.000209761 0.000174728 0.000356437 7 6 0.000292262 0.000023091 0.000079879 8 1 0.000029179 -0.000004706 0.000034642 9 6 0.000291575 -0.000022708 0.000078978 10 1 0.000029188 0.000004529 0.000034027 11 6 0.000114865 0.000026753 -0.000104740 12 1 0.000009506 0.000001795 -0.000005999 13 1 0.000006181 -0.000003917 -0.000036328 14 6 0.000114469 -0.000027108 -0.000105302 15 1 0.000006233 0.000004058 -0.000036948 16 1 0.000009542 -0.000001836 -0.000005908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385967 RMS 0.000172975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420017028 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140697 0.663861 -0.429223 2 1 0 -1.552718 1.258022 -1.116503 3 1 0 -2.721090 1.262238 0.258986 4 6 0 -2.140862 -0.663614 -0.428938 5 1 0 -2.721404 -1.261551 0.259527 6 1 0 -1.553031 -1.258216 -1.115963 7 6 0 1.435294 0.734083 -0.238715 8 1 0 2.011585 1.184874 -1.052569 9 6 0 1.435084 -0.734158 -0.238947 10 1 0 2.010876 -1.184854 -1.053207 11 6 0 0.807151 -1.505386 0.652339 12 1 0 0.832623 -2.584631 0.620202 13 1 0 0.221082 -1.117300 1.473884 14 6 0 0.807154 1.505208 0.652516 15 1 0 0.220578 1.117027 1.473655 16 1 0 0.832937 2.584456 0.620724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082174 0.000000 3 H 1.080992 1.804738 0.000000 4 C 1.327475 2.123992 2.125749 0.000000 5 H 2.125749 3.099602 2.523789 1.080992 0.000000 6 H 2.123992 2.516238 3.099602 1.082174 1.804738 7 C 3.581750 3.158044 4.219263 3.844299 4.637773 8 H 4.231012 3.565627 4.911658 4.587879 5.487055 9 C 3.844070 3.696735 4.637599 3.581685 4.219362 10 H 4.587228 4.320978 5.486494 4.230642 4.911581 11 C 3.816440 4.041560 4.501439 3.250926 3.558715 12 H 4.527098 4.844788 5.249548 3.692237 3.809427 13 H 3.517435 3.936830 3.974237 3.066813 3.186487 14 C 3.250822 2.959649 3.558428 3.816297 4.501124 15 H 3.066255 3.142193 3.185894 3.516666 3.973285 16 H 3.692367 3.235543 3.809229 4.527165 5.249340 6 7 8 9 10 6 H 0.000000 7 C 3.697148 0.000000 8 H 4.321943 1.094387 0.000000 9 C 3.157947 1.468241 2.162640 0.000000 10 H 3.565214 2.162641 2.369728 1.094387 0.000000 11 C 2.959467 2.490735 3.405124 1.335472 2.112009 12 H 3.234964 3.480634 4.289205 2.127286 2.479506 13 H 3.142395 2.799093 3.858610 2.134102 3.097437 14 C 4.041596 1.335472 2.112009 2.490735 3.405125 15 H 3.936190 2.134102 3.097438 2.799093 3.858609 16 H 4.845106 2.127286 2.479506 3.480634 4.289206 11 12 13 14 15 11 C 0.000000 12 H 1.080024 0.000000 13 H 1.081214 1.804388 0.000000 14 C 3.010594 4.090046 2.809924 0.000000 15 H 2.809925 3.847759 2.234327 1.081215 0.000000 16 H 4.090045 5.169086 3.847758 1.080024 1.804390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288825 2.1921906 1.6234680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733824587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216726780E-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 -0.000389150 0.000000340 0.000027685 2 1 0.000037598 -0.000000764 0.000063621 3 1 -0.000103255 -0.000000360 -0.000059045 4 6 -0.000389128 -0.000000297 0.000027736 5 1 -0.000103251 0.000000357 -0.000059037 6 1 0.000037602 0.000000774 0.000063629 7 6 0.000306951 0.000000108 0.000059872 8 1 0.000041886 -0.000000023 0.000016484 9 6 0.000306092 -0.000000147 0.000059204 10 1 0.000041604 0.000000016 0.000016264 11 6 0.000104207 0.000000532 -0.000083520 12 1 0.000009869 0.000000013 -0.000006059 13 1 -0.000007195 -0.000000019 -0.000018358 14 6 0.000103692 -0.000000537 -0.000083911 15 1 -0.000007455 0.000000021 -0.000018560 16 1 0.000009934 -0.000000013 -0.000006007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389150 RMS 0.000109860 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 = 0.0007626280 Magnitude of analytic gradient = 0.0007611324 Magnitude of difference = 0.0000048415 Angle between gradients (degrees)= 0.3463 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692816180 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14329 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156003 0.663854 -0.428061 2 1 0 -1.536521 1.257878 -1.088740 3 1 0 -2.768034 1.262276 0.233518 4 6 0 -2.156167 -0.663605 -0.427774 5 1 0 -2.768344 -1.261590 0.234064 6 1 0 -1.536830 -1.258067 -1.088196 7 6 0 1.447596 0.734085 -0.236241 8 1 0 2.031849 1.184866 -1.044474 9 6 0 1.447347 -0.734161 -0.236504 10 1 0 2.030985 -1.184850 -1.045232 11 6 0 0.811043 -1.505373 0.648874 12 1 0 0.837052 -2.584632 0.617180 13 1 0 0.217092 -1.117313 1.464856 14 6 0 0.811023 1.505195 0.649033 15 1 0 0.216446 1.117042 1.464518 16 1 0 0.837402 2.584457 0.617731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083107 0.000000 3 H 1.081840 1.806934 0.000000 4 C 1.327459 2.124367 2.126195 0.000000 5 H 2.126195 3.100793 2.523867 1.081840 0.000000 6 H 2.124367 2.515945 3.100794 1.083107 1.806934 7 C 3.609384 3.147390 4.274482 3.870055 4.688076 8 H 4.264918 3.569391 4.967709 4.619161 5.537298 9 C 3.869790 3.687545 4.687869 3.609276 4.274537 10 H 4.618384 4.323876 5.536624 4.264410 4.967499 11 C 3.829974 4.020686 4.543369 3.266815 3.611581 12 H 4.539116 4.827929 5.286071 3.706971 3.859547 13 H 3.519556 3.903529 4.011187 3.069244 3.232414 14 C 3.266685 2.931208 3.611275 3.829807 4.543035 15 H 3.068509 3.100298 3.231652 3.518630 4.010097 16 H 3.707138 3.210508 3.859397 4.539211 5.285895 6 7 8 9 10 6 H 0.000000 7 C 3.687994 0.000000 8 H 4.324963 1.094439 0.000000 9 C 3.147248 1.468246 2.162666 0.000000 10 H 3.568825 2.162665 2.369716 1.094438 0.000000 11 C 2.931055 2.490743 3.405170 1.335494 2.112105 12 H 3.209891 3.480657 4.289260 2.127318 2.479613 13 H 3.100666 2.799204 3.858771 2.134235 3.097630 14 C 4.020696 1.335495 2.112107 2.490743 3.405171 15 H 3.902751 2.134237 3.097633 2.799204 3.858769 16 H 4.828266 2.127318 2.479614 3.480657 4.289261 11 12 13 14 15 11 C 0.000000 12 H 1.080037 0.000000 13 H 1.081293 1.804420 0.000000 14 C 3.010569 4.090035 2.809959 0.000000 15 H 2.809961 3.847794 2.234355 1.081296 0.000000 16 H 4.090034 5.169089 3.847792 1.080037 1.804423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403735 2.1661739 1.6073455 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248723088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468386895E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-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=9.24D-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 -0.000358423 0.000285316 0.000038450 2 1 -0.000247110 -0.000190344 0.000374761 3 1 0.000186371 -0.000194250 -0.000372624 4 6 -0.000358418 -0.000285273 0.000038607 5 1 0.000186397 0.000194000 -0.000372666 6 1 -0.000247079 0.000190602 0.000374733 7 6 0.000274709 0.000025329 0.000079431 8 1 0.000026349 -0.000005067 0.000035851 9 6 0.000273878 -0.000024792 0.000078264 10 1 0.000026397 0.000004831 0.000035040 11 6 0.000103782 0.000028924 -0.000110255 12 1 0.000008336 0.000001889 -0.000006435 13 1 0.000006510 -0.000004105 -0.000037521 14 6 0.000103309 -0.000029409 -0.000110984 15 1 0.000006615 0.000004291 -0.000038334 16 1 0.000008376 -0.000001944 -0.000006318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374761 RMS 0.000179105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462088738 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155549 0.663854 -0.427989 2 1 0 -1.535128 1.257855 -1.086445 3 1 0 -2.768526 1.262265 0.231344 4 6 0 -2.155713 -0.663606 -0.427702 5 1 0 -2.768837 -1.261579 0.231890 6 1 0 -1.535438 -1.258044 -1.085900 7 6 0 1.447155 0.734086 -0.236400 8 1 0 2.031026 1.184869 -1.044854 9 6 0 1.446907 -0.734162 -0.236663 10 1 0 2.030167 -1.184853 -1.045609 11 6 0 0.810999 -1.505371 0.648950 12 1 0 0.836978 -2.584631 0.617242 13 1 0 0.217454 -1.117311 1.465175 14 6 0 0.810979 1.505193 0.649109 15 1 0 0.216812 1.117039 1.464840 16 1 0 0.837326 2.584455 0.617792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082277 0.000000 3 H 1.080997 1.804953 0.000000 4 C 1.327460 2.123930 2.125761 0.000000 5 H 2.125760 3.099612 2.523844 1.080997 0.000000 6 H 2.123930 2.515899 3.099612 1.082277 1.804953 7 C 3.608478 3.144983 4.274310 3.869211 4.687916 8 H 4.263730 3.567143 4.966928 4.618064 5.536594 9 C 3.868947 3.685484 4.687710 3.608372 4.274367 10 H 4.617293 4.322016 5.535924 4.263227 4.966723 11 C 3.829588 4.018871 4.543919 3.266363 3.612284 12 H 4.538765 4.826400 5.286510 3.706541 3.860164 13 H 3.519625 3.901758 4.012580 3.069324 3.234152 14 C 3.266233 2.928744 3.611980 3.829422 4.543587 15 H 3.068595 3.098092 3.233396 3.518705 4.011495 16 H 3.706706 3.208244 3.860014 4.538859 5.286333 6 7 8 9 10 6 H 0.000000 7 C 3.685931 0.000000 8 H 4.323097 1.094399 0.000000 9 C 3.144843 1.468248 2.162648 0.000000 10 H 3.566584 2.162648 2.369722 1.094399 0.000000 11 C 2.928590 2.490724 3.405118 1.335460 2.112021 12 H 3.207629 3.480647 4.289224 2.127299 2.479547 13 H 3.098454 2.799141 3.858669 2.134154 3.097504 14 C 4.018881 1.335460 2.112021 2.490724 3.405119 15 H 3.900984 2.134154 3.097505 2.799141 3.858668 16 H 4.826736 2.127299 2.479547 3.480647 4.289225 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 H 1.081254 1.804392 0.000000 14 C 3.010564 4.090031 2.809940 0.000000 15 H 2.809941 3.847777 2.234350 1.081255 0.000000 16 H 4.090030 5.169086 3.847775 1.080038 1.804394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405555 2.1670549 1.6078048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374581424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450900984E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361962 0.000000538 0.000033247 2 1 0.000037657 -0.000000919 0.000068686 3 1 -0.000098785 -0.000000503 -0.000063317 4 6 -0.000361916 -0.000000494 0.000033326 5 1 -0.000098777 0.000000498 -0.000063304 6 1 0.000037666 0.000000932 0.000068699 7 6 0.000291287 0.000000152 0.000057506 8 1 0.000040219 -0.000000032 0.000016294 9 6 0.000290223 -0.000000189 0.000056661 10 1 0.000039870 0.000000025 0.000016014 11 6 0.000091735 0.000000292 -0.000086641 12 1 0.000008694 -0.000000009 -0.000006430 13 1 -0.000007731 -0.000000073 -0.000018495 14 6 0.000091095 -0.000000300 -0.000087133 15 1 -0.000008051 0.000000075 -0.000018749 16 1 0.000008774 0.000000008 -0.000006364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361962 RMS 0.000103704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206876 Magnitude of analytic gradient = 0.0007184800 Magnitude of difference = 0.0000063830 Angle between gradients (degrees)= 0.4769 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765588535 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40451 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.170490 0.663848 -0.426662 2 1 0 -1.519027 1.257704 -1.056264 3 1 0 -2.814660 1.262307 0.203732 4 6 0 -2.170651 -0.663597 -0.426371 5 1 0 -2.814965 -1.261623 0.204287 6 1 0 -1.519330 -1.257888 -1.055711 7 6 0 1.459317 0.734088 -0.233911 8 1 0 2.051197 1.184860 -1.036601 9 6 0 1.459018 -0.734166 -0.234214 10 1 0 2.050139 -1.184847 -1.037512 11 6 0 0.814664 -1.505368 0.645316 12 1 0 0.841135 -2.584643 0.614011 13 1 0 0.213271 -1.117347 1.455901 14 6 0 0.814614 1.505190 0.645453 15 1 0 0.212447 1.117076 1.455423 16 1 0 0.841528 2.584466 0.614598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083267 0.000000 3 H 1.081899 1.807285 0.000000 4 C 1.327445 2.124330 2.126237 0.000000 5 H 2.126236 3.100879 2.523929 1.081899 0.000000 6 H 2.124330 2.515591 3.100880 1.083268 1.807285 7 C 3.635600 3.133842 4.328675 3.894513 4.737549 8 H 4.297223 3.571021 5.022050 4.648998 5.586109 9 C 3.894202 3.675876 4.737301 3.635437 4.328675 10 H 4.648066 4.324968 5.585295 4.296541 5.021673 11 C 3.842627 3.997006 4.585522 3.281646 3.664441 12 H 4.550338 4.808722 5.322798 3.720708 3.909645 13 H 3.521223 3.866871 4.049573 3.071143 3.279873 14 C 3.281483 2.898787 3.664115 3.842428 4.585163 15 H 3.070187 3.053906 3.278902 3.520099 4.048305 16 H 3.720921 3.181870 3.909556 4.550468 5.322659 6 7 8 9 10 6 H 0.000000 7 C 3.676365 0.000000 8 H 4.326205 1.094453 0.000000 9 C 3.133640 1.468254 2.162675 0.000000 10 H 3.570263 2.162674 2.369708 1.094452 0.000000 11 C 2.898667 2.490740 3.405171 1.335485 2.112118 12 H 3.181202 3.480675 4.289280 2.127330 2.479647 13 H 3.054480 2.799269 3.858846 2.134292 3.097700 14 C 3.996980 1.335485 2.112121 2.490740 3.405171 15 H 3.865914 2.134295 3.097705 2.799269 3.858845 16 H 4.809082 2.127330 2.479648 3.480675 4.289281 11 12 13 14 15 11 C 0.000000 12 H 1.080053 0.000000 13 H 1.081333 1.804425 0.000000 14 C 3.010558 4.090040 2.810006 0.000000 15 H 2.810009 3.847849 2.234423 1.081336 0.000000 16 H 4.090038 5.169109 3.847846 1.080053 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526197 2.1421129 1.5921711 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969925533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728753083E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-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=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339516 0.000303167 0.000040227 2 1 -0.000283773 -0.000201912 0.000380805 3 1 0.000226618 -0.000206898 -0.000379734 4 6 -0.000339444 -0.000303124 0.000040417 5 1 0.000226628 0.000206598 -0.000379752 6 1 -0.000283761 0.000202225 0.000380814 7 6 0.000259400 0.000025801 0.000077628 8 1 0.000024044 -0.000005093 0.000035417 9 6 0.000258390 -0.000025092 0.000076142 10 1 0.000024131 0.000004793 0.000034381 11 6 0.000099026 0.000029077 -0.000109270 12 1 0.000007775 0.000001846 -0.000006490 13 1 0.000007022 -0.000003999 -0.000036514 14 6 0.000098461 -0.000029710 -0.000110190 15 1 0.000007178 0.000004234 -0.000037542 16 1 0.000007822 -0.000001914 -0.000006340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380814 RMS 0.000184058 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 = 0.511626403 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169983 0.663848 -0.426587 2 1 0 -1.517613 1.257682 -1.053751 3 1 0 -2.815074 1.262293 0.201336 4 6 0 -2.170144 -0.663598 -0.426295 5 1 0 -2.815379 -1.261610 0.201891 6 1 0 -1.517917 -1.257865 -1.053197 7 6 0 1.458815 0.734089 -0.234098 8 1 0 2.050254 1.184863 -1.037056 9 6 0 1.458519 -0.734167 -0.234400 10 1 0 2.049205 -1.184850 -1.037963 11 6 0 0.814622 -1.505366 0.645415 12 1 0 0.841061 -2.584642 0.614092 13 1 0 0.213695 -1.117345 1.456294 14 6 0 0.814573 1.505188 0.645552 15 1 0 0.212879 1.117075 1.455820 16 1 0 0.841452 2.584466 0.614678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082386 0.000000 3 H 1.081002 1.805178 0.000000 4 C 1.327446 2.123867 2.125773 0.000000 5 H 2.125773 3.099624 2.523904 1.081002 0.000000 6 H 2.123867 2.515546 3.099623 1.082386 1.805178 7 C 3.634578 3.131310 4.328363 3.893560 4.737261 8 H 4.295874 3.568649 5.021059 4.647752 5.585214 9 C 3.893251 3.673712 4.737015 3.634418 4.328366 10 H 4.646828 4.323008 5.584405 4.295200 5.020688 11 C 3.842206 3.995112 4.586048 3.281153 3.665112 12 H 4.549955 4.807130 5.323214 3.720238 3.910228 13 H 3.521336 3.865036 4.051054 3.071273 3.281711 14 C 3.280992 2.896201 3.664787 3.842008 4.585691 15 H 3.070326 3.051609 3.280750 3.520220 4.049794 16 H 3.720450 3.179497 3.910138 4.550083 5.323074 6 7 8 9 10 6 H 0.000000 7 C 3.674198 0.000000 8 H 4.324237 1.094413 0.000000 9 C 3.131111 1.468256 2.162657 0.000000 10 H 3.567901 2.162657 2.369713 1.094413 0.000000 11 C 2.896080 2.490720 3.405118 1.335449 2.112034 12 H 3.178831 3.480664 4.289243 2.127311 2.479580 13 H 3.052175 2.799207 3.858745 2.134211 3.097575 14 C 3.995087 1.335449 2.112034 2.490721 3.405120 15 H 3.864086 2.134211 3.097576 2.799206 3.858744 16 H 4.807487 2.127310 2.479580 3.480664 4.289245 11 12 13 14 15 11 C 0.000000 12 H 1.080054 0.000000 13 H 1.081295 1.804398 0.000000 14 C 3.010554 4.090037 2.809989 0.000000 15 H 2.809991 3.847834 2.234420 1.081296 0.000000 16 H 4.090036 5.169108 3.847831 1.080054 1.804401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527737 2.1430735 1.5926807 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105499398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709197360E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000343267 0.000000773 0.000033605 2 1 0.000034323 -0.000001070 0.000071039 3 1 -0.000092362 -0.000000681 -0.000065775 4 6 -0.000343177 -0.000000725 0.000033744 5 1 -0.000092347 0.000000674 -0.000065752 6 1 0.000034340 0.000001085 0.000071063 7 6 0.000276698 0.000000196 0.000055373 8 1 0.000038152 -0.000000038 0.000015754 9 6 0.000275385 -0.000000230 0.000054307 10 1 0.000037723 0.000000032 0.000015401 11 6 0.000086811 0.000000093 -0.000084726 12 1 0.000008130 -0.000000027 -0.000006406 13 1 -0.000007135 -0.000000124 -0.000017828 14 6 0.000086025 -0.000000108 -0.000085330 15 1 -0.000007529 0.000000125 -0.000018147 16 1 0.000008229 0.000000026 -0.000006322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343267 RMS 0.000098761 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 = 0.0006871333 Magnitude of analytic gradient = 0.0006842374 Magnitude of difference = 0.0000079408 Angle between gradients (degrees)= 0.6178 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821972047 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66571 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184964 0.663842 -0.425289 2 1 0 -1.503016 1.257534 -1.022111 3 1 0 -2.859807 1.262335 0.172144 4 6 0 -2.185119 -0.663589 -0.424990 5 1 0 -2.860102 -1.261653 0.172714 6 1 0 -1.503308 -1.257710 -1.021541 7 6 0 1.470935 0.734092 -0.231575 8 1 0 2.070232 1.184855 -1.028766 9 6 0 1.470572 -0.734171 -0.231929 10 1 0 2.068924 -1.184844 -1.029878 11 6 0 0.818378 -1.505371 0.641790 12 1 0 0.845250 -2.584663 0.610816 13 1 0 0.209846 -1.117402 1.447104 14 6 0 0.818290 1.505192 0.641898 15 1 0 0.208794 1.117131 1.446444 16 1 0 0.845700 2.584485 0.611452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083383 0.000000 3 H 1.081912 1.807526 0.000000 4 C 1.327431 2.124272 2.126254 0.000000 5 H 2.126253 3.100902 2.523988 1.081912 0.000000 6 H 2.124272 2.515244 3.100903 1.083383 1.807526 7 C 3.661701 3.121429 4.381479 3.918884 4.785847 8 H 4.329241 3.573993 5.074788 4.678600 5.633574 9 C 3.918516 3.665175 4.785551 3.661466 4.381406 10 H 4.677470 4.327126 5.632577 4.328334 5.074192 11 C 3.855412 3.973800 4.627074 3.296606 3.716268 12 H 4.561632 4.789914 5.359036 3.734508 3.958777 13 H 3.523322 3.830306 4.087963 3.073522 3.327080 14 C 3.296405 2.866831 3.715918 3.855169 4.626676 15 H 3.072285 3.007286 3.325844 3.521939 4.086457 16 H 3.734785 3.153695 3.958769 4.561804 5.358940 6 7 8 9 10 6 H 0.000000 7 C 3.665712 0.000000 8 H 4.328552 1.094467 0.000000 9 C 3.121145 1.468264 2.162684 0.000000 10 H 3.572985 2.162683 2.369700 1.094465 0.000000 11 C 2.866747 2.490741 3.405174 1.335474 2.112126 12 H 3.152954 3.480695 4.289297 2.127337 2.479667 13 H 3.008121 2.799346 3.858931 2.134349 3.097766 14 C 3.973723 1.335475 2.112129 2.490742 3.405174 15 H 3.829115 2.134353 3.097773 2.799347 3.858930 16 H 4.790299 2.127337 2.479668 3.480695 4.289298 11 12 13 14 15 11 C 0.000000 12 H 1.080070 0.000000 13 H 1.081370 1.804430 0.000000 14 C 3.010563 4.090061 2.810082 0.000000 15 H 2.810085 3.847938 2.234534 1.081374 0.000000 16 H 4.090060 5.169147 3.847933 1.080070 1.804435 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650453 2.1184375 1.5771778 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718602645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018845982E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-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=9.19D-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 -0.000326644 0.000305594 0.000037063 2 1 -0.000307095 -0.000203001 0.000365850 3 1 0.000252820 -0.000209042 -0.000366421 4 6 -0.000326444 -0.000305548 0.000037306 5 1 0.000252790 0.000208672 -0.000366383 6 1 -0.000307131 0.000203394 0.000365932 7 6 0.000244753 0.000024975 0.000074550 8 1 0.000021943 -0.000004875 0.000033648 9 6 0.000243521 -0.000024061 0.000072678 10 1 0.000022075 0.000004499 0.000032344 11 6 0.000099423 0.000027764 -0.000102249 12 1 0.000007697 0.000001724 -0.000006174 13 1 0.000007782 -0.000003679 -0.000033748 14 6 0.000098755 -0.000028576 -0.000103384 15 1 0.000007999 0.000003969 -0.000035028 16 1 0.000007755 -0.000001807 -0.000005984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366421 RMS 0.000182850 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 = 0.552946493 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184419 0.663842 -0.425204 2 1 0 -1.501588 1.257515 -1.019420 3 1 0 -2.860168 1.262320 0.169576 4 6 0 -2.184575 -0.663590 -0.424905 5 1 0 -2.860463 -1.261640 0.170147 6 1 0 -1.501880 -1.257690 -1.018850 7 6 0 1.470395 0.734093 -0.231784 8 1 0 2.069217 1.184857 -1.029278 9 6 0 1.470036 -0.734172 -0.232136 10 1 0 2.067921 -1.184846 -1.030383 11 6 0 0.818334 -1.505370 0.641900 12 1 0 0.845173 -2.584663 0.610904 13 1 0 0.210302 -1.117402 1.447545 14 6 0 0.818248 1.505191 0.642009 15 1 0 0.209263 1.117132 1.446891 16 1 0 0.845620 2.584485 0.611538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082496 0.000000 3 H 1.081007 1.805402 0.000000 4 C 1.327432 2.123808 2.125785 0.000000 5 H 2.125785 3.099638 2.523961 1.081007 0.000000 6 H 2.123808 2.515204 3.099637 1.082496 1.805402 7 C 3.660602 3.118818 4.381083 3.917858 4.785481 8 H 4.327791 3.571558 5.073666 4.677260 5.632558 9 C 3.917494 3.662947 4.785187 3.660371 4.381013 10 H 4.676140 4.325118 5.631571 4.326897 5.073080 11 C 3.854961 3.971846 4.627589 3.296078 3.716922 12 H 4.561220 4.788274 5.359440 3.734004 3.959342 13 H 3.523452 3.828409 4.089507 3.073670 3.328987 14 C 3.295879 2.864146 3.716574 3.854719 4.627194 15 H 3.072446 3.004898 3.327764 3.522080 4.088013 16 H 3.734279 3.151231 3.959332 4.561390 5.359343 6 7 8 9 10 6 H 0.000000 7 C 3.663481 0.000000 8 H 4.326532 1.094428 0.000000 9 C 3.118537 1.468265 2.162666 0.000000 10 H 3.570563 2.162667 2.369704 1.094428 0.000000 11 C 2.864059 2.490723 3.405123 1.335440 2.112045 12 H 3.150494 3.480684 4.289261 2.127319 2.479601 13 H 3.005720 2.799288 3.858835 2.134273 3.097648 14 C 3.971770 1.335440 2.112045 2.490723 3.405125 15 H 3.827227 2.134273 3.097649 2.799287 3.858835 16 H 4.788656 2.127319 2.479601 3.480685 4.289264 11 12 13 14 15 11 C 0.000000 12 H 1.080071 0.000000 13 H 1.081334 1.804406 0.000000 14 C 3.010560 4.090060 2.810067 0.000000 15 H 2.810070 3.847926 2.234534 1.081336 0.000000 16 H 4.090058 5.169147 3.847922 1.080071 1.804409 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651759 2.1194458 1.5777189 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858888104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999129346E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000330377 0.000001028 0.000029224 2 1 0.000028191 -0.000001190 0.000070045 3 1 -0.000084108 -0.000000869 -0.000065672 4 6 -0.000330213 -0.000000970 0.000029473 5 1 -0.000084081 0.000000860 -0.000065633 6 1 0.000028221 0.000001208 0.000070089 7 6 0.000261874 0.000000228 0.000053078 8 1 0.000035597 -0.000000040 0.000014811 9 6 0.000260257 -0.000000257 0.000051734 10 1 0.000035068 0.000000034 0.000014369 11 6 0.000087954 -0.000000053 -0.000077901 12 1 0.000008053 -0.000000040 -0.000005993 13 1 -0.000005564 -0.000000163 -0.000016358 14 6 0.000086998 0.000000023 -0.000078628 15 1 -0.000006045 0.000000162 -0.000016753 16 1 0.000008175 0.000000037 -0.000005885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330377 RMS 0.000094339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569283 Magnitude of analytic gradient = 0.0006536015 Magnitude of difference = 0.0000090700 Angle between gradients (degrees)= 0.7378 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855928244 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92685 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199798 0.663836 -0.424118 2 1 0 -1.489581 1.257379 -0.987299 3 1 0 -2.903134 1.262357 0.139417 4 6 0 -2.199943 -0.663581 -0.423803 5 1 0 -2.903409 -1.261679 0.140017 6 1 0 -1.489852 -1.257546 -0.986698 7 6 0 1.482542 0.734097 -0.229221 8 1 0 2.088868 1.184851 -1.021101 9 6 0 1.482096 -0.734178 -0.229645 10 1 0 2.087233 -1.184842 -1.022482 11 6 0 0.822479 -1.505379 0.638464 12 1 0 0.849677 -2.584688 0.607750 13 1 0 0.207303 -1.117476 1.438788 14 6 0 0.822341 1.505198 0.638535 15 1 0 0.205954 1.117203 1.437889 16 1 0 0.850202 2.584508 0.608453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083455 0.000000 3 H 1.081887 1.807663 0.000000 4 C 1.327417 2.124201 2.126248 0.000000 5 H 2.126247 3.100872 2.524036 1.081886 0.000000 6 H 2.124201 2.514926 3.100873 1.083456 1.807663 7 C 3.688163 3.111594 4.432731 3.943610 4.832807 8 H 4.361250 3.579343 5.125708 4.708223 5.679483 9 C 3.943172 3.656665 4.832452 3.687830 4.432557 10 H 4.706834 4.331198 5.678252 4.360047 5.124823 11 C 3.868945 3.952412 4.667933 3.312412 3.766973 12 H 4.573506 4.772608 5.394690 3.748992 4.006842 13 H 3.526702 3.795425 4.126352 3.077353 3.374038 14 C 3.312167 2.837206 3.766597 3.868639 4.667478 15 H 3.075753 2.962436 3.372466 3.524973 4.124523 16 H 3.749358 3.127663 4.006945 4.573732 5.394644 6 7 8 9 10 6 H 0.000000 7 C 3.657258 0.000000 8 H 4.332866 1.094479 0.000000 9 C 3.111192 1.468275 2.162694 0.000000 10 H 3.578002 2.162693 2.369694 1.094477 0.000000 11 C 2.837155 2.490746 3.405178 1.335463 2.112129 12 H 3.126813 3.480715 4.289310 2.127340 2.479671 13 H 2.963602 2.799431 3.859022 2.134405 3.097826 14 C 3.952263 1.335464 2.112133 2.490746 3.405179 15 H 3.793918 2.134409 3.097834 2.799432 3.859022 16 H 4.773022 2.127339 2.479673 3.480714 4.289311 11 12 13 14 15 11 C 0.000000 12 H 1.080088 0.000000 13 H 1.081402 1.804434 0.000000 14 C 3.010578 4.090094 2.810177 0.000000 15 H 2.810182 3.848053 2.234680 1.081407 0.000000 16 H 4.090092 5.169197 3.848047 1.080088 1.804440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772650 2.0944782 1.5620543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432999589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348594414E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-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 -0.000316804 0.000294894 0.000029770 2 1 -0.000316055 -0.000195272 0.000335082 3 1 0.000264381 -0.000202142 -0.000337391 4 6 -0.000316380 -0.000294841 0.000030102 5 1 0.000264271 0.000201658 -0.000337256 6 1 -0.000316181 0.000195792 0.000335282 7 6 0.000229799 0.000022874 0.000069887 8 1 0.000020046 -0.000004430 0.000030605 9 6 0.000228284 -0.000021721 0.000067535 10 1 0.000020226 0.000003964 0.000028981 11 6 0.000102961 0.000025038 -0.000089946 12 1 0.000007942 0.000001532 -0.000005532 13 1 0.000008524 -0.000003166 -0.000029464 14 6 0.000102167 -0.000026065 -0.000091325 15 1 0.000008806 0.000003518 -0.000031041 16 1 0.000008013 -0.000001633 -0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337391 RMS 0.000175888 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 = 0.579939534 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199242 0.663837 -0.424021 2 1 0 -1.488176 1.257365 -0.984496 3 1 0 -2.903453 1.262342 0.136753 4 6 0 -2.199388 -0.663581 -0.423707 5 1 0 -2.903729 -1.261666 0.137352 6 1 0 -1.488447 -1.257530 -0.983895 7 6 0 1.481998 0.734098 -0.229440 8 1 0 2.087850 1.184853 -1.021633 9 6 0 1.481556 -0.734178 -0.229861 10 1 0 2.086233 -1.184844 -1.023003 11 6 0 0.822427 -1.505379 0.638572 12 1 0 0.849592 -2.584689 0.607832 13 1 0 0.207748 -1.117478 1.439237 14 6 0 0.822293 1.505198 0.638645 15 1 0 0.206415 1.117206 1.438347 16 1 0 0.850114 2.584509 0.608532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082600 0.000000 3 H 1.081013 1.805611 0.000000 4 C 1.327418 2.123756 2.125794 0.000000 5 H 2.125794 3.099653 2.524008 1.081013 0.000000 6 H 2.123755 2.514895 3.099652 1.082600 1.805612 7 C 3.687049 3.108995 4.432304 3.942569 4.832412 8 H 4.359789 3.576954 5.124546 4.706871 5.678430 9 C 3.942134 3.654453 4.832060 3.686721 4.432135 10 H 4.705496 4.329234 5.677210 4.358602 5.123675 11 C 3.868474 3.950442 4.668435 3.311862 3.767607 12 H 4.573077 4.770959 5.395082 3.748468 4.007389 13 H 3.526814 3.793484 4.127903 3.077480 3.375942 14 C 3.311619 2.834479 3.767234 3.868171 4.667983 15 H 3.075898 2.959976 3.374388 3.525101 4.126090 16 H 3.748829 3.125164 4.007489 4.573299 5.395036 6 7 8 9 10 6 H 0.000000 7 C 3.655041 0.000000 8 H 4.330885 1.094444 0.000000 9 C 3.108599 1.468276 2.162678 0.000000 10 H 3.575633 2.162679 2.369699 1.094444 0.000000 11 C 2.834426 2.490730 3.405133 1.335432 2.112056 12 H 3.124320 3.480705 4.289276 2.127322 2.479611 13 H 2.961124 2.799380 3.858937 2.134337 3.097720 14 C 3.950294 1.335432 2.112056 2.490730 3.405135 15 H 3.791989 2.134338 3.097721 2.799380 3.858937 16 H 4.771368 2.127322 2.479610 3.480705 4.289280 11 12 13 14 15 11 C 0.000000 12 H 1.080090 0.000000 13 H 1.081370 1.804413 0.000000 14 C 3.010577 4.090095 2.810168 0.000000 15 H 2.810171 3.848046 2.234684 1.081373 0.000000 16 H 4.090093 5.169199 3.848040 1.080089 1.804417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773853 2.0954867 1.5625984 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572210085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330391300E-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 -0.000320263 0.000001214 0.000021234 2 1 0.000020442 -0.000001226 0.000065744 3 1 -0.000074674 -0.000000997 -0.000062816 4 6 -0.000319977 -0.000001139 0.000021666 5 1 -0.000074628 0.000000988 -0.000062748 6 1 0.000020492 0.000001249 0.000065819 7 6 0.000245804 0.000000235 0.000050251 8 1 0.000032566 -0.000000034 0.000013476 9 6 0.000243806 -0.000000258 0.000048559 10 1 0.000031914 0.000000031 0.000012923 11 6 0.000093061 -0.000000135 -0.000066997 12 1 0.000008297 -0.000000045 -0.000005250 13 1 -0.000003298 -0.000000182 -0.000014202 14 6 0.000091899 0.000000083 -0.000067858 15 1 -0.000003889 0.000000178 -0.000014692 16 1 0.000008450 0.000000041 -0.000005110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320263 RMS 0.000089955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264956 Magnitude of analytic gradient = 0.0006232264 Magnitude of difference = 0.0000093202 Angle between gradients (degrees)= 0.8003 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872859721 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18791 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215281 0.663832 -0.423298 2 1 0 -1.479505 1.257250 -0.952848 3 1 0 -2.944420 1.262370 0.106290 4 6 0 -2.215408 -0.663572 -0.422955 5 1 0 -2.944661 -1.261696 0.106942 6 1 0 -1.479739 -1.257405 -0.952191 7 6 0 1.494201 0.734102 -0.226850 8 1 0 2.107024 1.184852 -1.013731 9 6 0 1.493643 -0.734184 -0.227368 10 1 0 2.104953 -1.184842 -1.015473 11 6 0 0.827200 -1.505390 0.635489 12 1 0 0.854638 -2.584717 0.604953 13 1 0 0.206033 -1.117562 1.431243 14 6 0 0.826998 1.505206 0.635513 15 1 0 0.204290 1.117284 1.430025 16 1 0 0.855265 2.584533 0.605750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083483 0.000000 3 H 1.081829 1.807699 0.000000 4 C 1.327404 2.124123 2.126220 0.000000 5 H 2.126218 3.100794 2.524066 1.081828 0.000000 6 H 2.124124 2.514656 3.100797 1.083484 1.807699 7 C 3.715345 3.105429 4.482343 3.969024 4.878332 8 H 4.393449 3.587777 5.174702 4.738049 5.723724 9 C 3.968496 3.651266 4.877905 3.714876 4.482028 10 H 4.736317 4.337751 5.722182 4.391848 5.173425 11 C 3.883715 3.933940 4.708042 3.329629 3.816501 12 H 4.586368 4.757697 5.429695 3.764649 4.053773 13 H 3.532060 3.763597 4.164724 3.083430 3.420734 14 C 3.329332 2.811464 3.816102 3.883322 4.707498 15 H 3.081355 2.921103 3.418728 3.529862 4.162449 16 H 3.765141 3.105166 4.054032 4.586660 5.429707 6 7 8 9 10 6 H 0.000000 7 C 3.651923 0.000000 8 H 4.339732 1.094491 0.000000 9 C 3.104856 1.468287 2.162707 0.000000 10 H 3.585985 2.162705 2.369695 1.094487 0.000000 11 C 2.811439 2.490752 3.405184 1.335450 2.112127 12 H 3.104154 3.480732 4.289318 2.127335 2.479661 13 H 2.922694 2.799519 3.859115 2.134457 3.097877 14 C 3.933682 1.335451 2.112132 2.490752 3.405185 15 H 3.761656 2.134463 3.097888 2.799521 3.859115 16 H 4.758141 2.127335 2.479663 3.480732 4.289321 11 12 13 14 15 11 C 0.000000 12 H 1.080107 0.000000 13 H 1.081427 1.804436 0.000000 14 C 3.010596 4.090130 2.810283 0.000000 15 H 2.810289 3.848182 2.234847 1.081433 0.000000 16 H 4.090127 5.169249 3.848174 1.080107 1.804443 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889153 2.0697593 1.5465842 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063790864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726473989E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-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 -0.000306586 0.000272947 0.000019988 2 1 -0.000309590 -0.000180122 0.000293658 3 1 0.000260590 -0.000187379 -0.000297326 4 6 -0.000305817 -0.000272873 0.000020456 5 1 0.000260343 0.000186713 -0.000297042 6 1 -0.000309869 0.000180840 0.000294028 7 6 0.000213740 0.000019852 0.000063719 8 1 0.000018279 -0.000003835 0.000026675 9 6 0.000211847 -0.000018416 0.000060756 10 1 0.000018501 0.000003265 0.000024659 11 6 0.000107200 0.000021304 -0.000074197 12 1 0.000008293 0.000001302 -0.000004672 13 1 0.000009054 -0.000002540 -0.000024266 14 6 0.000106234 -0.000022598 -0.000075870 15 1 0.000009397 0.000002962 -0.000026201 16 1 0.000008383 -0.000001421 -0.000004365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309869 RMS 0.000163746 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 = 0.587822081 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214741 0.663832 -0.423189 2 1 0 -1.478154 1.257241 -0.950000 3 1 0 -2.944717 1.262356 0.103601 4 6 0 -2.214868 -0.663572 -0.422847 5 1 0 -2.944959 -1.261684 0.104252 6 1 0 -1.478388 -1.257393 -0.949342 7 6 0 1.493683 0.734103 -0.227066 8 1 0 2.106065 1.184853 -1.014249 9 6 0 1.493131 -0.734184 -0.227581 10 1 0 2.104017 -1.184843 -1.015978 11 6 0 0.827138 -1.505391 0.635582 12 1 0 0.854546 -2.584719 0.605018 13 1 0 0.206433 -1.117566 1.431663 14 6 0 0.826939 1.505207 0.635609 15 1 0 0.204710 1.117288 1.430458 16 1 0 0.855167 2.584535 0.605813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082693 0.000000 3 H 1.081019 1.805799 0.000000 4 C 1.327404 2.123714 2.125800 0.000000 5 H 2.125800 3.099669 2.524039 1.081019 0.000000 6 H 2.123713 2.514634 3.099668 1.082693 1.805799 7 C 3.714271 3.102922 4.481940 3.968020 4.877959 8 H 4.392059 3.585526 5.173586 4.736760 5.722712 9 C 3.967496 3.649137 4.877535 3.713809 4.481630 10 H 4.735047 4.335905 5.721184 4.390478 5.172327 11 C 3.883240 3.931994 4.708537 3.329074 3.817122 12 H 4.585936 4.756073 5.430083 3.764122 4.054309 13 H 3.532129 3.761630 4.166236 3.083507 3.422581 14 C 3.328781 2.808754 3.816727 3.882850 4.707997 15 H 3.081456 2.918595 3.420598 3.529952 4.163982 16 H 3.764608 3.102684 4.054565 4.586225 5.430094 6 7 8 9 10 6 H 0.000000 7 C 3.649787 0.000000 8 H 4.337866 1.094461 0.000000 9 C 3.102356 1.468288 2.162693 0.000000 10 H 3.583759 2.162694 2.369698 1.094460 0.000000 11 C 2.808726 2.490738 3.405144 1.335424 2.112065 12 H 3.101679 3.480724 4.289289 2.127320 2.479608 13 H 2.920164 2.799478 3.859044 2.134401 3.097789 14 C 3.931738 1.335424 2.112065 2.490739 3.405148 15 H 3.759705 2.134401 3.097791 2.799478 3.859044 16 H 4.756511 2.127319 2.479608 3.480724 4.289294 11 12 13 14 15 11 C 0.000000 12 H 1.080108 0.000000 13 H 1.081401 1.804419 0.000000 14 C 3.010598 4.090133 2.810279 0.000000 15 H 2.810283 3.848181 2.234855 1.081404 0.000000 16 H 4.090130 5.169254 3.848173 1.080108 1.804424 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890381 2.0707230 1.5471043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196598765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710970765E-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 -0.000309646 0.000001316 0.000011478 2 1 0.000012534 -0.000001184 0.000059075 3 1 -0.000064961 -0.000001050 -0.000057816 4 6 -0.000309185 -0.000001210 0.000012181 5 1 -0.000064887 0.000001039 -0.000057704 6 1 0.000012614 0.000001214 0.000059196 7 6 0.000227889 0.000000217 0.000046667 8 1 0.000029181 -0.000000023 0.000011851 9 6 0.000225396 -0.000000232 0.000044521 10 1 0.000028369 0.000000023 0.000011156 11 6 0.000099422 -0.000000150 -0.000053658 12 1 0.000008647 -0.000000044 -0.000004298 13 1 -0.000000736 -0.000000181 -0.000011622 14 6 0.000097993 0.000000059 -0.000054682 15 1 -0.000001470 0.000000171 -0.000012230 16 1 0.000008839 0.000000036 -0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309646 RMS 0.000085248 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 = 0.0005934036 Magnitude of analytic gradient = 0.0005906167 Magnitude of difference = 0.0000087739 Angle between gradients (degrees)= 0.8052 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 = 0.868912029 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44891 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231534 0.663829 -0.422922 2 1 0 -1.473042 1.257152 -0.919502 3 1 0 -2.983638 1.262375 0.073344 4 6 0 -2.231630 -0.663562 -0.422532 5 1 0 -2.983820 -1.261704 0.074085 6 1 0 -1.473213 -1.257288 -0.918749 7 6 0 1.505906 0.734108 -0.224478 8 1 0 2.124590 1.184857 -1.006776 9 6 0 1.505195 -0.734191 -0.225129 10 1 0 2.121922 -1.184844 -1.009019 11 6 0 0.832674 -1.505399 0.632976 12 1 0 0.860257 -2.584744 0.602531 13 1 0 0.206304 -1.117653 1.424705 14 6 0 0.832384 1.505209 0.632939 15 1 0 0.204021 1.117365 1.423051 16 1 0 0.861023 2.584553 0.603463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083483 0.000000 3 H 1.081756 1.807670 0.000000 4 C 1.327391 2.124048 2.126180 0.000000 5 H 2.126177 3.100694 2.524079 1.081755 0.000000 6 H 2.124050 2.514441 3.100699 1.083484 1.807671 7 C 3.743365 3.103348 4.530317 3.995233 4.922403 8 H 4.425853 3.599417 5.221749 4.768086 5.766262 9 C 3.994587 3.649315 4.921888 3.742702 4.529796 10 H 4.765887 4.346853 5.764299 4.423699 5.219926 11 C 3.899980 3.918955 4.747421 3.348544 3.864890 12 H 4.600430 4.745634 5.464055 3.781727 4.099587 13 H 3.539838 3.735667 4.203146 3.092249 3.467249 14 C 3.348187 2.790448 3.864472 3.899458 4.746740 15 H 3.089537 2.884378 3.464666 3.536986 4.200239 16 H 3.782401 3.086953 4.100074 4.600806 5.464133 6 7 8 9 10 6 H 0.000000 7 C 3.650044 0.000000 8 H 4.349253 1.094501 0.000000 9 C 3.102524 1.468299 2.162722 0.000000 10 H 3.596997 2.162720 2.369704 1.094497 0.000000 11 C 2.790435 2.490755 3.405189 1.335437 2.112123 12 H 3.085695 3.480745 4.289323 2.127325 2.479639 13 H 2.886529 2.799605 3.859206 2.134505 3.097922 14 C 3.918534 1.335438 2.112129 2.490756 3.405191 15 H 3.733111 2.134512 3.097934 2.799608 3.859206 16 H 4.746107 2.127324 2.479641 3.480744 4.289326 11 12 13 14 15 11 C 0.000000 12 H 1.080126 0.000000 13 H 1.081444 1.804434 0.000000 14 C 3.010609 4.090161 2.810387 0.000000 15 H 2.810394 3.848312 2.235019 1.081452 0.000000 16 H 4.090157 5.169297 3.848301 1.080126 1.804444 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997112 2.0441220 1.5307082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586018443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157505572E-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=1.28D-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 -0.000293253 0.000245657 0.000009808 2 1 -0.000292639 -0.000161580 0.000249784 3 1 0.000246626 -0.000168785 -0.000254268 4 6 -0.000291974 -0.000245541 0.000010486 5 1 0.000246163 0.000167841 -0.000253777 6 1 -0.000293151 0.000162597 0.000250378 7 6 0.000196341 0.000016305 0.000056373 8 1 0.000016628 -0.000003177 0.000022326 9 6 0.000193920 -0.000014531 0.000052605 10 1 0.000016878 0.000002482 0.000019817 11 6 0.000109843 0.000016968 -0.000057246 12 1 0.000008545 0.000001049 -0.000003739 13 1 0.000009199 -0.000001876 -0.000018759 14 6 0.000108620 -0.000018598 -0.000059296 15 1 0.000009591 0.000002381 -0.000021145 16 1 0.000008662 -0.000001191 -0.000003346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293253 RMS 0.000148949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573465080 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231032 0.663829 -0.422806 2 1 0 -1.471789 1.257148 -0.916687 3 1 0 -2.983914 1.262360 0.070703 4 6 0 -2.231129 -0.663562 -0.422417 5 1 0 -2.984096 -1.261694 0.071444 6 1 0 -1.471960 -1.257279 -0.915934 7 6 0 1.505438 0.734108 -0.224682 8 1 0 2.123731 1.184858 -1.007253 9 6 0 1.504733 -0.734191 -0.225328 10 1 0 2.121091 -1.184845 -1.009479 11 6 0 0.832604 -1.505402 0.633050 12 1 0 0.860160 -2.584747 0.602576 13 1 0 0.206639 -1.117659 1.425074 14 6 0 0.832319 1.505211 0.633016 15 1 0 0.204382 1.117371 1.423436 16 1 0 0.860920 2.584556 0.603505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082772 0.000000 3 H 1.081027 1.805959 0.000000 4 C 1.327392 2.123683 2.125801 0.000000 5 H 2.125801 3.099684 2.524055 1.081027 0.000000 6 H 2.123682 2.514428 3.099683 1.082772 1.805959 7 C 3.742379 3.101019 4.529964 3.994310 4.922076 8 H 4.424592 3.597387 5.220731 4.766917 5.765336 9 C 3.993670 3.647341 4.921565 3.741724 4.529451 10 H 4.764741 4.345196 5.763391 4.422464 5.218930 11 C 3.899521 3.917090 4.747900 3.348009 3.865488 12 H 4.600014 4.744081 5.464433 3.781220 4.100107 13 H 3.539859 3.733721 4.204574 3.092270 3.468984 14 C 3.347656 2.787836 3.865074 3.899003 4.747226 15 H 3.089588 2.881885 3.466430 3.537034 4.201693 16 H 3.781887 3.084563 4.100588 4.600386 5.464511 6 7 8 9 10 6 H 0.000000 7 C 3.648061 0.000000 8 H 4.347570 1.094477 0.000000 9 C 3.100204 1.468300 2.162710 0.000000 10 H 3.594998 2.162711 2.369705 1.094477 0.000000 11 C 2.787818 2.490745 3.405157 1.335416 2.112073 12 H 3.083314 3.480739 4.289299 2.127313 2.479596 13 H 2.884009 2.799574 3.859150 2.134461 3.097853 14 C 3.916669 1.335415 2.112073 2.490747 3.405162 15 H 3.731184 2.134462 3.097855 2.799575 3.859151 16 H 4.744546 2.127311 2.479595 3.480739 4.289305 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 H 1.081425 1.804422 0.000000 14 C 3.010613 4.090167 2.810388 0.000000 15 H 2.810393 3.848316 2.235032 1.081429 0.000000 16 H 4.090163 5.169304 3.848306 1.080127 1.804428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998415 2.0450016 1.5311818 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4708199504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144951802E-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 -0.000295885 0.000001315 0.000001956 2 1 0.000005762 -0.000001068 0.000051454 3 1 -0.000055832 -0.000001013 -0.000051763 4 6 -0.000295176 -0.000001156 0.000003045 5 1 -0.000055717 0.000000999 -0.000051589 6 1 0.000005883 0.000001110 0.000051640 7 6 0.000208126 0.000000185 0.000042344 8 1 0.000025650 -0.000000010 0.000010105 9 6 0.000204962 -0.000000194 0.000039583 10 1 0.000024619 0.000000014 0.000009218 11 6 0.000104439 -0.000000120 -0.000039880 12 1 0.000008896 -0.000000038 -0.000003295 13 1 0.000001717 -0.000000166 -0.000008938 14 6 0.000102631 -0.000000029 -0.000041122 15 1 0.000000786 0.000000146 -0.000009707 16 1 0.000009139 0.000000025 -0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295885 RMS 0.000079956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560451 Magnitude of analytic gradient = 0.0005539505 Magnitude of difference = 0.0000076807 Angle between gradients (degrees)= 0.7629 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 = 0.854559108 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.70989 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248519 0.663830 -0.423022 2 1 0 -1.469977 1.257087 -0.887592 3 1 0 -3.020922 1.262370 0.040865 4 6 0 -2.248563 -0.663551 -0.422552 5 1 0 -3.021004 -1.261707 0.041757 6 1 0 -1.470043 -1.257190 -0.886680 7 6 0 1.517605 0.734114 -0.222133 8 1 0 2.141479 1.184868 -1.000309 9 6 0 1.516676 -0.734197 -0.222973 10 1 0 2.137963 -1.184849 -1.003268 11 6 0 0.838927 -1.505407 0.630986 12 1 0 0.866546 -2.584768 0.600535 13 1 0 0.208227 -1.117745 1.419327 14 6 0 0.838511 1.505206 0.630867 15 1 0 0.205178 1.117436 1.417055 16 1 0 0.867509 2.584565 0.601666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083470 0.000000 3 H 1.081687 1.807620 0.000000 4 C 1.327381 2.123984 2.126139 0.000000 5 H 2.126134 3.100596 2.524077 1.081684 0.000000 6 H 2.123987 2.514277 3.100604 1.083473 1.807621 7 C 3.772133 3.105154 4.576729 4.022146 4.965069 8 H 4.458343 3.613936 5.266918 4.798221 5.807139 9 C 4.021343 3.650620 4.964442 3.771187 4.575903 10 H 4.795366 4.358172 5.804583 4.455401 5.264307 11 C 3.917760 3.907491 4.786153 3.369163 3.912243 12 H 4.615700 4.736424 5.497827 3.800222 4.144366 13 H 3.550192 3.711883 4.241758 3.103970 3.513739 14 C 3.368732 2.774238 3.911815 3.917043 4.785260 15 H 3.100367 2.852551 3.510360 3.546395 4.237926 16 H 3.801163 3.073098 4.145189 4.616187 5.497985 6 7 8 9 10 6 H 0.000000 7 C 3.651432 0.000000 8 H 4.361153 1.094512 0.000000 9 C 3.103953 1.468311 2.162739 0.000000 10 H 3.610615 2.162737 2.369722 1.094507 0.000000 11 C 2.774214 2.490757 3.405194 1.335423 2.112117 12 H 3.071468 3.480752 4.289326 2.127310 2.479609 13 H 2.855470 2.799686 3.859291 2.134548 3.097959 14 C 3.906815 1.335425 2.112125 2.490758 3.405196 15 H 3.708424 2.134558 3.097975 2.799690 3.859292 16 H 4.736920 2.127308 2.479611 3.480752 4.289330 11 12 13 14 15 11 C 0.000000 12 H 1.080144 0.000000 13 H 1.081455 1.804429 0.000000 14 C 3.010612 4.090182 2.810480 0.000000 15 H 2.810489 3.848432 2.235184 1.081465 0.000000 16 H 4.090177 5.169334 3.848418 1.080144 1.804441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094933 2.0176861 1.5144997 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999676980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642920784E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 -0.000275535 0.000219031 0.000001007 2 1 -0.000271983 -0.000143610 0.000209998 3 1 0.000229458 -0.000150574 -0.000214898 4 6 -0.000273514 -0.000218839 0.000001995 5 1 0.000228662 0.000149204 -0.000214126 6 1 -0.000272848 0.000145081 0.000210894 7 6 0.000177750 0.000012781 0.000048539 8 1 0.000015016 -0.000002562 0.000018129 9 6 0.000174559 -0.000010581 0.000043653 10 1 0.000015263 0.000001710 0.000014966 11 6 0.000109573 0.000012569 -0.000041174 12 1 0.000008560 0.000000798 -0.000002866 13 1 0.000008981 -0.000001255 -0.000013512 14 6 0.000107944 -0.000014645 -0.000043753 15 1 0.000009394 0.000001859 -0.000016496 16 1 0.000008720 -0.000000968 -0.000002357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275535 RMS 0.000134104 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 = 0.543002506 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248066 0.663830 -0.422905 2 1 0 -1.468851 1.257086 -0.884866 3 1 0 -3.021163 1.262356 0.038318 4 6 0 -2.248110 -0.663551 -0.422436 5 1 0 -3.021247 -1.261700 0.039211 6 1 0 -1.468918 -1.257183 -0.883952 7 6 0 1.517191 0.734114 -0.222319 8 1 0 2.140726 1.184869 -1.000739 9 6 0 1.516271 -0.734197 -0.223153 10 1 0 2.137246 -1.184849 -1.003676 11 6 0 0.838853 -1.505410 0.631042 12 1 0 0.866449 -2.584772 0.600563 13 1 0 0.208498 -1.117753 1.419643 14 6 0 0.838443 1.505209 0.630925 15 1 0 0.205482 1.117444 1.417390 16 1 0 0.867404 2.584570 0.601689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082838 0.000000 3 H 1.081036 1.806092 0.000000 4 C 1.327381 2.123661 2.125800 0.000000 5 H 2.125800 3.099699 2.524056 1.081036 0.000000 6 H 2.123659 2.514270 3.099698 1.082837 1.806094 7 C 3.771251 3.103049 4.576421 4.021319 4.964785 8 H 4.457227 3.612158 5.265999 4.797184 5.806303 9 C 4.020524 3.648839 4.964162 3.770314 4.575605 10 H 4.794358 4.356730 5.803770 4.454317 5.263418 11 C 3.917330 3.905747 4.786604 3.368662 3.912803 12 H 4.615313 4.734977 5.498186 3.799750 4.144854 13 H 3.550173 3.710003 4.243076 3.103946 3.515333 14 C 3.368236 2.771785 3.912381 3.916619 4.785720 15 H 3.100379 2.850136 3.511991 3.546410 4.239279 16 H 3.800683 3.070854 4.145671 4.615794 5.498343 6 7 8 9 10 6 H 0.000000 7 C 3.649640 0.000000 8 H 4.359678 1.094492 0.000000 9 C 3.101858 1.468312 2.162729 0.000000 10 H 3.608876 2.162731 2.369722 1.094492 0.000000 11 C 2.771756 2.490750 3.405170 1.335408 2.112081 12 H 3.069238 3.480748 4.289306 2.127300 2.479576 13 H 2.853019 2.799665 3.859251 2.134517 3.097910 14 C 3.905071 1.335407 2.112081 2.490751 3.405176 15 H 3.706569 2.134519 3.097913 2.799666 3.859253 16 H 4.735462 2.127298 2.479574 3.480748 4.289314 11 12 13 14 15 11 C 0.000000 12 H 1.080145 0.000000 13 H 1.081442 1.804422 0.000000 14 C 3.010619 4.090190 2.810486 0.000000 15 H 2.810493 3.848440 2.235200 1.081447 0.000000 16 H 4.090185 5.169342 3.848428 1.080145 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096270 2.0184675 1.5149194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109786382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632867511E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277773 0.000001266 -0.000005897 2 1 0.000000750 -0.000000921 0.000044178 3 1 -0.000047731 -0.000000927 -0.000045752 4 6 -0.000276713 -0.000001018 -0.000004270 5 1 -0.000047560 0.000000906 -0.000045490 6 1 0.000000928 0.000000986 0.000044454 7 6 0.000187059 0.000000150 0.000037547 8 1 0.000022189 0.000000003 0.000008414 9 6 0.000182935 -0.000000158 0.000033909 10 1 0.000020846 0.000000008 0.000007254 11 6 0.000106480 -0.000000091 -0.000027268 12 1 0.000008903 -0.000000031 -0.000002379 13 1 0.000003792 -0.000000146 -0.000006406 14 6 0.000104103 -0.000000148 -0.000028833 15 1 0.000002575 0.000000112 -0.000007405 16 1 0.000009217 0.000000011 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277773 RMS 0.000073955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138385 Magnitude of analytic gradient = 0.0005123737 Magnitude of difference = 0.0000064999 Angle between gradients (degrees)= 0.7071 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 = 0.847827835 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97092 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266101 0.663836 -0.423578 2 1 0 -1.469792 1.257054 -0.857020 3 1 0 -3.056517 1.262358 0.008794 4 6 0 -2.266058 -0.663536 -0.422978 5 1 0 -3.056435 -1.261709 0.009936 6 1 0 -1.469688 -1.257100 -0.855846 7 6 0 1.529228 0.734119 -0.219836 8 1 0 2.157659 1.184887 -0.994342 9 6 0 1.527977 -0.734204 -0.220959 10 1 0 2.152891 -1.184853 -0.998366 11 6 0 0.845910 -1.505413 0.629535 12 1 0 0.873433 -2.584791 0.598960 13 1 0 0.211825 -1.117839 1.415205 14 6 0 0.845307 1.505192 0.629295 15 1 0 0.207640 1.117494 1.412017 16 1 0 0.874685 2.584567 0.600391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083461 0.000000 3 H 1.081633 1.807584 0.000000 4 C 1.327372 2.123935 2.126104 0.000000 5 H 2.126096 3.100519 2.524067 1.081629 0.000000 6 H 2.123941 2.514154 3.100531 1.083466 1.807586 7 C 3.801443 3.110238 4.621727 4.049556 5.006439 8 H 4.490759 3.630767 5.310359 4.828292 5.846468 9 C 4.048530 3.654627 5.005660 3.800067 4.620434 10 H 4.824471 4.371123 5.843042 4.486642 5.306568 11 C 3.936915 3.899172 4.824397 3.391295 3.958736 12 H 4.632045 4.729731 5.531126 3.819946 4.188241 13 H 3.563090 3.692013 4.280816 3.118527 3.560479 14 C 3.390764 2.762316 3.958310 3.935893 4.823167 15 H 3.113617 2.825205 3.555944 3.557872 4.275585 16 H 3.821290 3.063154 4.189579 4.632680 5.531382 6 7 8 9 10 6 H 0.000000 7 C 3.655537 0.000000 8 H 4.374943 1.094522 0.000000 9 C 3.108456 1.468323 2.162760 0.000000 10 H 3.626101 2.162757 2.369748 1.094516 0.000000 11 C 2.762247 2.490754 3.405199 1.335410 2.112113 12 H 3.060954 3.480755 4.289326 2.127291 2.479574 13 H 2.829232 2.799760 3.859370 2.134588 3.097992 14 C 3.898089 1.335412 2.112123 2.490756 3.405202 15 H 3.687184 2.134600 3.098013 2.799765 3.859372 16 H 4.730234 2.127289 2.479577 3.480754 4.289332 11 12 13 14 15 11 C 0.000000 12 H 1.080162 0.000000 13 H 1.081460 1.804420 0.000000 14 C 3.010606 4.090193 2.810560 0.000000 15 H 2.810571 3.848540 2.235339 1.081473 0.000000 16 H 4.090185 5.169359 3.848521 1.080161 1.804436 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182212 1.9907378 1.4981074 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1322615137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181682470E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-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 -0.000253789 0.000197662 -0.000005565 2 1 -0.000253972 -0.000129128 0.000177843 3 1 0.000215582 -0.000136039 -0.000183025 4 6 -0.000250647 -0.000197342 -0.000004116 5 1 0.000214260 0.000133997 -0.000181857 6 1 -0.000255390 0.000131316 0.000179161 7 6 0.000158478 0.000009681 0.000040937 8 1 0.000013388 -0.000002070 0.000014505 9 6 0.000154101 -0.000006924 0.000034416 10 1 0.000013573 0.000001014 0.000010431 11 6 0.000106229 0.000008477 -0.000027149 12 1 0.000008295 0.000000570 -0.000002140 13 1 0.000008524 -0.000000720 -0.000008822 14 6 0.000103940 -0.000011167 -0.000030519 15 1 0.000008905 0.000001449 -0.000012633 16 1 0.000008523 -0.000000775 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255390 RMS 0.000121203 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 = 0.579852903 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265688 0.663836 -0.423464 2 1 0 -1.468790 1.257057 -0.854386 3 1 0 -3.056712 1.262344 0.006339 4 6 0 -2.265646 -0.663536 -0.422863 5 1 0 -3.056632 -1.261705 0.007482 6 1 0 -1.468687 -1.257093 -0.853210 7 6 0 1.528857 0.734119 -0.220008 8 1 0 2.156989 1.184887 -0.994736 9 6 0 1.527619 -0.734204 -0.221123 10 1 0 2.152268 -1.184853 -0.998730 11 6 0 0.845834 -1.505417 0.629578 12 1 0 0.873340 -2.584796 0.598978 13 1 0 0.212043 -1.117849 1.415477 14 6 0 0.845238 1.505197 0.629342 15 1 0 0.207902 1.117504 1.412317 16 1 0 0.874580 2.584572 0.600402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082891 0.000000 3 H 1.081046 1.806204 0.000000 4 C 1.327373 2.123646 2.125797 0.000000 5 H 2.125797 3.099713 2.524049 1.081046 0.000000 6 H 2.123644 2.514151 3.099712 1.082891 1.806207 7 C 3.800645 3.108341 4.621439 4.048808 5.006174 8 H 4.489757 3.629212 5.309504 4.827360 5.845690 9 C 4.047794 3.653027 5.005400 3.799283 4.620160 10 H 4.823580 4.369877 5.842295 4.485684 5.305753 11 C 3.936512 3.897550 4.824810 3.390826 3.959247 12 H 4.631684 4.728390 5.531457 3.819507 4.188689 13 H 3.563040 3.690211 4.282026 3.118467 3.561935 14 C 3.390303 2.760027 3.958829 3.935498 4.823593 15 H 3.113608 2.822892 3.557451 3.557869 4.276843 16 H 3.820839 3.061060 4.190019 4.632311 5.531712 6 7 8 9 10 6 H 0.000000 7 C 3.653921 0.000000 8 H 4.373651 1.094507 0.000000 9 C 3.106573 1.468324 2.162751 0.000000 10 H 3.624598 2.162754 2.369747 1.094507 0.000000 11 C 2.759951 2.490751 3.405181 1.335400 2.112089 12 H 3.058878 3.480752 4.289311 2.127284 2.479550 13 H 2.826868 2.799749 3.859343 2.134568 3.097960 14 C 3.896468 1.335399 2.112088 2.490752 3.405189 15 H 3.685414 2.134570 3.097965 2.799750 3.859346 16 H 4.728878 2.127282 2.479548 3.480752 4.289321 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 H 1.081452 1.804416 0.000000 14 C 3.010614 4.090202 2.810571 0.000000 15 H 2.810579 3.848552 2.235358 1.081459 0.000000 16 H 4.090195 5.169369 3.848535 1.080162 1.804427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183509 1.9914357 1.4984823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1422312704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173388217E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255647 0.000001250 -0.000011604 2 1 -0.000002560 -0.000000789 0.000037931 3 1 -0.000040677 -0.000000849 -0.000040428 4 6 -0.000254078 -0.000000857 -0.000009207 5 1 -0.000040425 0.000000815 -0.000040043 6 1 -0.000002298 0.000000892 0.000038337 7 6 0.000165514 0.000000114 0.000032660 8 1 0.000018970 0.000000013 0.000006910 9 6 0.000159960 -0.000000129 0.000027718 10 1 0.000017155 0.000000006 0.000005340 11 6 0.000105241 -0.000000106 -0.000016554 12 1 0.000008627 -0.000000029 -0.000001629 13 1 0.000005421 -0.000000134 -0.000004136 14 6 0.000101980 -0.000000273 -0.000018627 15 1 0.000003773 0.000000078 -0.000005483 16 1 0.000009045 -0.000000003 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255647 RMS 0.000067311 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 = 0.0004673773 Magnitude of analytic gradient = 0.0004663456 Magnitude of difference = 0.0000055939 Angle between gradients (degrees)= 0.6747 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 = 0.860118619 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23201 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284116 0.663851 -0.424558 2 1 0 -1.471906 1.257061 -0.827431 3 1 0 -3.090701 1.262335 -0.023185 4 6 0 -2.283929 -0.663514 -0.423738 5 1 0 -3.090346 -1.261716 -0.021628 6 1 0 -1.471517 -1.256999 -0.825823 7 6 0 1.540716 0.734123 -0.217595 8 1 0 2.173183 1.184913 -0.988812 9 6 0 1.538967 -0.734210 -0.219160 10 1 0 2.166466 -1.184854 -0.994499 11 6 0 0.853559 -1.505424 0.628621 12 1 0 0.880808 -2.584817 0.597760 13 1 0 0.217139 -1.117944 1.412446 14 6 0 0.852659 1.505168 0.628196 15 1 0 0.211179 1.117533 1.407832 16 1 0 0.882500 2.584556 0.599665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083462 0.000000 3 H 1.081602 1.807578 0.000000 4 C 1.327365 2.123901 2.126081 0.000000 5 H 2.126069 3.100468 2.524052 1.081594 0.000000 6 H 2.123910 2.514060 3.100488 1.083471 1.807583 7 C 3.831072 3.117893 4.665493 4.077228 5.046633 8 H 4.522986 3.649373 5.352280 4.858172 5.884400 9 C 4.075872 3.660671 5.045635 3.829019 4.663456 10 H 4.852857 4.385044 5.879625 4.517032 5.346630 11 C 3.957265 3.893481 4.862358 3.414689 4.004573 12 H 4.649272 4.725088 5.564085 3.840628 4.231347 13 H 3.578499 3.675673 4.320714 3.135828 3.607865 14 C 3.414010 2.753909 4.004168 3.955747 4.860576 15 H 3.128894 2.801543 3.601554 3.571042 4.313264 16 H 3.842603 3.056481 4.233502 4.650117 5.564469 6 7 8 9 10 6 H 0.000000 7 C 3.661701 0.000000 8 H 4.390141 1.094532 0.000000 9 C 3.115183 1.468335 2.162782 0.000000 10 H 3.642606 2.162779 2.369783 1.094525 0.000000 11 C 2.753743 2.490750 3.405203 1.335398 2.112110 12 H 3.053379 3.480754 4.289325 2.127271 2.479537 13 H 2.807266 2.799829 3.859443 2.134624 3.098021 14 C 3.891726 1.335401 2.112122 2.490752 3.405208 15 H 3.668662 2.134639 3.098048 2.799835 3.859446 16 H 4.725564 2.127267 2.479540 3.480752 4.289333 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081458 1.804407 0.000000 14 C 3.010591 4.090195 2.810631 0.000000 15 H 2.810645 3.848638 2.235490 1.081476 0.000000 16 H 4.090185 5.169374 3.848614 1.080178 1.804429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259153 1.9635974 1.4816927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9579350957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= -0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 0.000199 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771862343E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 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 -0.000229341 0.000183253 -0.000009960 2 1 -0.000241831 -0.000119065 0.000153477 3 1 0.000208365 -0.000126511 -0.000159048 4 6 -0.000224378 -0.000182725 -0.000007813 5 1 0.000206154 0.000123334 -0.000157279 6 1 -0.000244192 0.000122464 0.000155438 7 6 0.000139234 0.000007188 0.000034141 8 1 0.000011745 -0.000001755 0.000011700 9 6 0.000132924 -0.000003687 0.000025109 10 1 0.000011729 0.000000429 0.000006304 11 6 0.000100441 0.000004827 -0.000015367 12 1 0.000007772 0.000000387 -0.000001588 13 1 0.000008002 -0.000000293 -0.000004739 14 6 0.000097042 -0.000008385 -0.000019974 15 1 0.000008221 0.000001176 -0.000009732 16 1 0.000008113 -0.000000636 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244192 RMS 0.000111077 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 = 0.575147086 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283724 0.663851 -0.424444 2 1 0 -1.470996 1.257068 -0.824834 3 1 0 -3.090845 1.262320 -0.025601 4 6 0 -2.283538 -0.663514 -0.423625 5 1 0 -3.090491 -1.261716 -0.024043 6 1 0 -1.470610 -1.256991 -0.823224 7 6 0 1.540368 0.734123 -0.217761 8 1 0 2.172552 1.184912 -0.989193 9 6 0 1.538637 -0.734210 -0.219313 10 1 0 2.165908 -1.184853 -0.994831 11 6 0 0.853478 -1.505429 0.628656 12 1 0 0.880716 -2.584823 0.597774 13 1 0 0.217314 -1.117955 1.412686 14 6 0 0.852590 1.505173 0.628238 15 1 0 0.211422 1.117544 1.408118 16 1 0 0.882393 2.584562 0.599667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806298 0.000000 4 C 1.327366 2.123636 2.125794 0.000000 5 H 2.125795 3.099726 2.524036 1.081057 0.000000 6 H 2.123633 2.514060 3.099724 1.082935 1.806303 7 C 3.830318 3.116139 4.665195 4.076521 5.046360 8 H 4.522040 3.647967 5.351434 4.857292 5.883632 9 C 4.075182 3.659199 5.045370 3.828285 4.663177 10 H 4.852038 4.383942 5.878904 4.516153 5.345846 11 C 3.956872 3.891941 4.862732 3.414233 4.005035 12 H 4.648924 4.723822 5.564387 3.840207 4.231756 13 H 3.578418 3.673911 4.321839 3.135732 3.609215 14 C 3.413566 2.751732 4.004643 3.955366 4.860971 15 H 3.128878 2.799299 3.602982 3.571033 4.314463 16 H 3.842165 3.054486 4.233899 4.649757 5.564771 6 7 8 9 10 6 H 0.000000 7 C 3.660206 0.000000 8 H 4.388971 1.094521 0.000000 9 C 3.113451 1.468335 2.162774 0.000000 10 H 3.641279 2.162778 2.369781 1.094520 0.000000 11 C 2.751556 2.490749 3.405191 1.335392 2.112096 12 H 3.051411 3.480753 4.289313 2.127265 2.479521 13 H 2.804944 2.799825 3.859427 2.134614 3.098005 14 C 3.890186 1.335391 2.112096 2.490751 3.405201 15 H 3.666952 2.134617 3.098011 2.799826 3.859431 16 H 4.724274 2.127262 2.479517 3.480752 4.289327 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081455 1.804407 0.000000 14 C 3.010601 4.090206 2.810647 0.000000 15 H 2.810655 3.848653 2.235512 1.081465 0.000000 16 H 4.090196 5.169385 3.848631 1.080179 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260361 1.9642456 1.4820425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9672393179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764627509E-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 -0.000230752 0.000001344 -0.000015455 2 1 -0.000004593 -0.000000702 0.000032797 3 1 -0.000034469 -0.000000826 -0.000035954 4 6 -0.000228389 -0.000000710 -0.000011895 5 1 -0.000034089 0.000000766 -0.000035380 6 1 -0.000004202 0.000000873 0.000033396 7 6 0.000144358 0.000000079 0.000028110 8 1 0.000016113 0.000000020 0.000005685 9 6 0.000136550 -0.000000111 0.000021124 10 1 0.000013554 0.000000010 0.000003468 11 6 0.000101374 -0.000000197 -0.000007700 12 1 0.000008098 -0.000000033 -0.000001066 13 1 0.000006705 -0.000000136 -0.000002099 14 6 0.000096693 -0.000000405 -0.000010600 15 1 0.000004372 0.000000046 -0.000003998 16 1 0.000008677 -0.000000019 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230752 RMS 0.000060234 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 = 0.0004181057 Magnitude of analytic gradient = 0.0004173144 Magnitude of difference = 0.0000051428 Angle between gradients (degrees)= 0.6970 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 = 0.867349975 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49315 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -11.49315 2 -0.04144 -11.23201 3 -0.04140 -10.97092 4 -0.04135 -10.70989 5 -0.04129 -10.44891 6 -0.04123 -10.18791 7 -0.04116 -9.92685 8 -0.04109 -9.66571 9 -0.04102 -9.40451 10 -0.04094 -9.14329 11 -0.04086 -8.88210 12 -0.04078 -8.62096 13 -0.04069 -8.35985 14 -0.04060 -8.09876 15 -0.04049 -7.83765 16 -0.04037 -7.57649 17 -0.04024 -7.31530 18 -0.04008 -7.05408 19 -0.03989 -6.79283 20 -0.03967 -6.53157 21 -0.03941 -6.27030 22 -0.03910 -6.00902 23 -0.03874 -5.74773 24 -0.03832 -5.48645 25 -0.03782 -5.22517 26 -0.03724 -4.96388 27 -0.03657 -4.70260 28 -0.03578 -4.44132 29 -0.03487 -4.18004 30 -0.03382 -3.91875 31 -0.03261 -3.65746 32 -0.03123 -3.39616 33 -0.02965 -3.13486 34 -0.02788 -2.87356 35 -0.02590 -2.61226 36 -0.02369 -2.35096 37 -0.02125 -2.08967 38 -0.01858 -1.82839 39 -0.01570 -1.56712 40 -0.01264 -1.30587 41 -0.00946 -1.04465 42 -0.00628 -0.78346 43 -0.00332 -0.52229 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00557 0.52253 48 -0.01249 0.78379 49 -0.02126 1.04505 50 -0.03114 1.30630 51 -0.04158 1.56755 52 -0.05221 1.82881 53 -0.06273 2.09007 54 -0.07289 2.35135 55 -0.08243 2.61262 56 -0.09109 2.87390 57 -0.09858 3.13516 58 -0.10460 3.39637 59 -0.10886 3.65730 60 -0.11120 3.91521 61 -0.11226 4.16554 62 -0.11300 4.42616 63 -0.11358 4.68742 64 -0.11401 4.94872 65 -0.11432 5.21003 66 -0.11452 5.47136 67 -0.11462 5.73270 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283724 0.663851 -0.424444 2 1 0 -1.470996 1.257068 -0.824834 3 1 0 -3.090845 1.262320 -0.025601 4 6 0 -2.283538 -0.663514 -0.423625 5 1 0 -3.090491 -1.261716 -0.024043 6 1 0 -1.470610 -1.256991 -0.823224 7 6 0 1.540368 0.734123 -0.217761 8 1 0 2.172552 1.184912 -0.989193 9 6 0 1.538637 -0.734210 -0.219313 10 1 0 2.165908 -1.184853 -0.994831 11 6 0 0.853478 -1.505429 0.628656 12 1 0 0.880716 -2.584823 0.597774 13 1 0 0.217314 -1.117955 1.412686 14 6 0 0.852590 1.505173 0.628238 15 1 0 0.211422 1.117544 1.408118 16 1 0 0.882393 2.584562 0.599667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806298 0.000000 4 C 1.327366 2.123636 2.125794 0.000000 5 H 2.125795 3.099726 2.524036 1.081057 0.000000 6 H 2.123633 2.514060 3.099724 1.082935 1.806303 7 C 3.830318 3.116139 4.665195 4.076521 5.046360 8 H 4.522040 3.647967 5.351434 4.857292 5.883632 9 C 4.075182 3.659199 5.045370 3.828285 4.663177 10 H 4.852038 4.383942 5.878904 4.516153 5.345846 11 C 3.956872 3.891941 4.862732 3.414233 4.005035 12 H 4.648924 4.723822 5.564387 3.840207 4.231756 13 H 3.578418 3.673911 4.321839 3.135732 3.609215 14 C 3.413566 2.751732 4.004643 3.955366 4.860971 15 H 3.128878 2.799299 3.602982 3.571033 4.314463 16 H 3.842165 3.054486 4.233899 4.649757 5.564771 6 7 8 9 10 6 H 0.000000 7 C 3.660206 0.000000 8 H 4.388971 1.094521 0.000000 9 C 3.113451 1.468335 2.162774 0.000000 10 H 3.641279 2.162778 2.369781 1.094520 0.000000 11 C 2.751556 2.490749 3.405191 1.335392 2.112096 12 H 3.051411 3.480753 4.289313 2.127265 2.479521 13 H 2.804944 2.799825 3.859427 2.134614 3.098005 14 C 3.890186 1.335391 2.112096 2.490751 3.405201 15 H 3.666952 2.134617 3.098011 2.799826 3.859431 16 H 4.724274 2.127262 2.479517 3.480752 4.289327 11 12 13 14 15 11 C 0.000000 12 H 1.080179 0.000000 13 H 1.081455 1.804407 0.000000 14 C 3.010601 4.090206 2.810647 0.000000 15 H 2.810655 3.848653 2.235512 1.081465 0.000000 16 H 4.090196 5.169385 3.848631 1.080179 1.804422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260361 1.9642456 1.4820425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.07334 0.59535 0.01427 -0.02051 -0.44375 2 1PX 0.00918 -0.00156 0.00514 0.01371 0.00124 3 1PY -0.01895 -0.18298 0.01090 0.01317 -0.32417 4 1PZ 0.00008 0.00083 -0.00043 0.00120 -0.00077 5 2 H 1S 0.04037 0.22584 0.01954 0.00590 -0.30988 6 3 H 1S 0.02616 0.22913 0.00767 -0.01068 -0.31487 7 4 C 1S 0.07334 0.59534 -0.01447 -0.02067 0.44376 8 1PX 0.00917 -0.00162 -0.00513 0.01370 -0.00116 9 1PY 0.01896 0.18299 0.01085 -0.01304 -0.32415 10 1PZ 0.00005 0.00061 0.00044 0.00121 0.00117 11 5 H 1S 0.02616 0.22913 -0.00775 -0.01079 0.31488 12 6 H 1S 0.04038 0.22583 -0.01963 0.00577 0.30988 13 7 C 1S 0.49950 -0.07294 0.32683 -0.29068 0.03012 14 1PX -0.06138 -0.00087 -0.06804 -0.15409 0.00612 15 1PY -0.05618 0.01113 0.22285 0.22191 0.01848 16 1PZ 0.07385 -0.00765 0.08345 0.18958 0.00151 17 8 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01939 18 9 C 1S 0.49952 -0.07300 -0.32677 -0.29070 -0.03023 19 1PX -0.06096 -0.00091 0.06794 -0.15399 -0.00616 20 1PY 0.05616 -0.01108 0.22289 -0.22194 0.01829 21 1PZ 0.07421 -0.00773 -0.08348 0.18962 -0.00139 22 10 H 1S 0.17748 -0.02868 -0.14403 -0.20640 -0.01943 23 11 C 1S 0.36986 -0.03675 -0.47501 0.36557 -0.00402 24 1PX 0.06542 -0.02039 -0.06600 -0.08786 -0.02679 25 1PY 0.11121 -0.01431 -0.01988 -0.09095 -0.00649 26 1PZ -0.08315 0.01211 0.08278 0.10791 0.01290 27 12 H 1S 0.12372 -0.01020 -0.21239 0.21837 0.00280 28 13 H 1S 0.15105 -0.00543 -0.16745 0.23257 0.01432 29 14 C 1S 0.36984 -0.03655 0.47503 0.36557 0.00417 30 1PX 0.06563 -0.02046 0.06632 -0.08805 0.02690 31 1PY -0.11120 0.01429 -0.01988 0.09092 -0.00637 32 1PZ -0.08299 0.01209 -0.08255 0.10775 -0.01287 33 15 H 1S 0.15106 -0.00522 0.16745 0.23256 -0.01439 34 16 H 1S 0.12371 -0.01014 0.21239 0.21836 -0.00263 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 0.02871 0.00440 0.00076 -0.00660 0.00168 2 1PX -0.00705 -0.03105 0.49863 -0.02994 -0.00661 3 1PY 0.02043 -0.00080 -0.00583 0.05557 -0.61013 4 1PZ 0.00011 0.00624 -0.24620 0.03322 0.00419 5 2 H 1S 0.01241 -0.01482 0.30130 -0.00133 -0.24880 6 3 H 1S 0.02390 0.01775 -0.30532 0.04277 -0.24458 7 4 C 1S -0.02854 0.00425 0.00075 -0.00646 0.00168 8 1PX 0.00665 -0.03097 0.49863 -0.03010 -0.00678 9 1PY 0.02059 0.00091 0.00567 -0.05563 0.61013 10 1PZ -0.00008 0.00622 -0.24620 0.03332 0.00344 11 5 H 1S -0.02369 0.01759 -0.30532 0.04298 -0.24458 12 6 H 1S -0.01266 -0.01483 0.30131 -0.00140 -0.24881 13 7 C 1S 0.30568 -0.01049 -0.00447 -0.01042 -0.00004 14 1PX 0.08841 0.19473 0.00649 0.19489 0.03873 15 1PY 0.16470 0.30639 -0.00602 -0.29715 -0.02598 16 1PZ -0.10798 -0.23586 -0.05695 -0.23905 0.00108 17 8 H 1S 0.26381 0.26117 0.02706 0.11399 0.00826 18 9 C 1S -0.30567 -0.01049 -0.00478 -0.01040 0.00050 19 1PX -0.08700 0.19348 0.00635 0.19495 0.03729 20 1PY 0.16472 -0.30635 0.00623 0.29718 0.02597 21 1PZ 0.10914 -0.23696 -0.05706 -0.23898 0.00294 22 10 H 1S -0.26381 0.26118 0.02697 0.11402 0.00689 23 11 C 1S 0.23732 0.05449 -0.01195 0.01603 0.01100 24 1PX -0.20523 0.08790 -0.04061 -0.27852 -0.00123 25 1PY -0.13606 -0.36324 -0.02555 -0.11681 -0.00996 26 1PZ 0.25527 -0.10617 -0.00069 0.34605 0.05089 27 12 H 1S 0.19624 0.26262 0.01201 0.08462 0.01101 28 13 H 1S 0.26026 -0.14080 0.00844 0.27946 0.02823 29 14 C 1S -0.23733 0.05450 -0.01212 0.01605 0.01072 30 1PX 0.20648 0.08893 -0.04049 -0.28030 -0.00134 31 1PY -0.13603 0.36325 0.02493 0.11678 0.01436 32 1PZ -0.25425 -0.10525 -0.00095 0.34461 0.05065 33 15 H 1S -0.26024 -0.14079 0.00852 0.27944 0.02685 34 16 H 1S -0.19625 0.26262 0.01143 0.08466 0.01411 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 0.00144 0.00411 -0.00352 -0.00238 0.01225 2 1PX -0.00381 -0.03661 0.01514 -0.44914 0.01460 3 1PY 0.00405 0.00271 -0.00468 -0.00183 0.03785 4 1PZ -0.00017 0.01403 0.03415 0.22325 -0.05570 5 2 H 1S 0.00011 -0.02517 -0.00246 -0.34866 0.02761 6 3 H 1S 0.00439 0.02946 -0.00302 0.34664 -0.00030 7 4 C 1S -0.00130 -0.00419 -0.00351 0.00223 0.01227 8 1PX 0.00452 0.03619 0.00477 0.44935 0.01739 9 1PY -0.00158 0.00313 0.00472 -0.00165 -0.03793 10 1PZ -0.00047 -0.01398 0.03924 -0.22191 -0.05700 11 5 H 1S -0.00254 -0.02945 0.00501 -0.34662 -0.00243 12 6 H 1S 0.00261 0.02489 -0.01048 0.34834 0.02973 13 7 C 1S -0.04870 -0.08272 -0.05118 0.00659 -0.00416 14 1PX 0.18446 -0.22575 0.07081 0.03930 0.43149 15 1PY 0.01413 0.00510 0.42051 0.00483 0.02419 16 1PZ -0.22341 0.27373 -0.13513 0.00105 0.34474 17 8 H 1S 0.16872 -0.31501 0.23516 0.02407 0.01176 18 9 C 1S 0.04868 0.08271 -0.05110 -0.00777 -0.00306 19 1PX -0.18148 0.21802 0.07007 -0.03981 0.43685 20 1PY 0.01383 0.00504 -0.42039 -0.00445 -0.02596 21 1PZ 0.22602 -0.28004 -0.13570 -0.00576 0.33765 22 10 H 1S -0.16874 0.31507 0.23526 -0.01868 0.01721 23 11 C 1S 0.04189 -0.03545 0.00255 -0.00778 -0.00113 24 1PX -0.02113 -0.25172 -0.09503 -0.02045 0.33048 25 1PY 0.49525 0.11194 0.32670 -0.00667 0.02002 26 1PZ 0.02629 0.30130 0.07918 -0.05890 0.27966 27 12 H 1S -0.33673 -0.11978 -0.27385 0.00373 -0.01668 28 13 H 1S 0.15304 0.28759 0.20872 -0.02609 0.01347 29 14 C 1S -0.04200 0.03545 0.00229 0.00782 0.00015 30 1PX 0.02364 0.24911 -0.09694 0.01607 0.33238 31 1PY 0.49515 0.11192 -0.32641 -0.01421 -0.02201 32 1PZ -0.02460 -0.30333 0.07688 0.05952 0.27764 33 15 H 1S -0.15328 -0.28753 0.20832 0.03095 0.01052 34 16 H 1S 0.33662 0.11970 -0.27376 -0.00993 -0.01636 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 0.00087 -0.01343 0.00671 0.00031 0.00604 2 1PX 0.31464 -0.04043 0.01153 -0.31247 0.02067 3 1PY 0.00197 -0.00927 0.00705 -0.00001 0.00406 4 1PZ 0.63029 0.02652 0.00113 -0.63338 0.02659 5 2 H 1S 0.00209 -0.02823 -0.00304 -0.00096 -0.00292 6 3 H 1S -0.00096 0.02568 0.00072 0.00059 -0.00279 7 4 C 1S 0.00085 0.01346 0.00671 -0.00033 -0.00600 8 1PX 0.31453 0.04057 0.01151 0.31246 -0.02062 9 1PY -0.00109 -0.00936 -0.00703 0.00088 0.00398 10 1PZ 0.63034 -0.02640 0.00112 0.63340 -0.02661 11 5 H 1S -0.00089 -0.02568 0.00073 -0.00059 0.00278 12 6 H 1S 0.00203 0.02826 -0.00304 0.00098 0.00288 13 7 C 1S 0.00259 0.00003 0.00040 0.00017 0.00118 14 1PX 0.02525 -0.32823 -0.33831 -0.02297 -0.43719 15 1PY -0.01219 0.00093 0.00157 -0.00071 0.00074 16 1PZ 0.03152 -0.26782 -0.27607 -0.01902 -0.35693 17 8 H 1S -0.01046 -0.00069 0.00028 0.00104 -0.00126 18 9 C 1S 0.00266 -0.00011 0.00026 -0.00018 -0.00130 19 1PX 0.02557 0.32915 -0.33975 0.02307 0.43918 20 1PY 0.01210 -0.00022 -0.00022 -0.00079 -0.00082 21 1PZ 0.03108 0.26670 -0.27436 0.01889 0.35445 22 10 H 1S -0.01012 -0.00011 -0.00042 -0.00106 0.00028 23 11 C 1S -0.00807 -0.00051 -0.00024 -0.00457 0.00097 24 1PX 0.03117 0.43785 0.43225 -0.00824 -0.32964 25 1PY -0.01776 0.00103 0.00078 -0.00192 -0.00024 26 1PZ -0.00176 0.35321 0.34963 -0.01401 -0.26757 27 12 H 1S 0.01229 0.00011 0.00087 0.00063 -0.00125 28 13 H 1S -0.01784 -0.00076 -0.00037 0.00094 0.00048 29 14 C 1S -0.00810 0.00083 -0.00055 0.00465 -0.00045 30 1PX 0.03165 -0.43578 0.43009 0.00814 0.32867 31 1PY 0.01785 0.00230 -0.00219 -0.00203 -0.00189 32 1PZ -0.00191 -0.35574 0.35225 0.01411 0.26881 33 15 H 1S -0.01815 0.00068 -0.00040 -0.00098 -0.00042 34 16 H 1S 0.01242 -0.00028 0.00096 -0.00065 0.00110 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S 0.00069 0.00048 -0.01226 -0.00173 -0.05295 2 1PX 0.00024 -0.00228 0.38668 -0.00003 -0.00681 3 1PY 0.00064 -0.00006 -0.01165 0.01909 0.57275 4 1PZ -0.00125 0.00323 -0.19059 -0.00292 0.00405 5 2 H 1S -0.00133 0.00358 -0.38524 -0.01019 -0.25454 6 3 H 1S -0.00048 -0.00295 0.40622 -0.00838 -0.26437 7 4 C 1S -0.00070 0.00045 -0.01227 0.00164 0.05297 8 1PX -0.00025 -0.00232 0.38667 0.00008 0.00668 9 1PY 0.00064 0.00010 0.01152 0.01915 0.57274 10 1PZ 0.00123 0.00319 -0.19058 0.00283 -0.00477 11 5 H 1S 0.00049 -0.00293 0.40621 0.00853 0.26439 12 6 H 1S 0.00133 0.00361 -0.38522 0.01015 0.25450 13 7 C 1S -0.27562 -0.02252 0.00691 0.37224 0.05946 14 1PX 0.01576 -0.25648 -0.00396 0.12708 -0.05824 15 1PY 0.58447 0.01515 0.00371 0.02115 0.03632 16 1PZ -0.01867 0.31338 0.00417 -0.15431 0.07281 17 8 H 1S -0.05689 0.40059 0.00014 -0.45722 0.02039 18 9 C 1S 0.27560 -0.02256 0.00703 -0.37267 -0.05996 19 1PX -0.01439 -0.25416 -0.00398 -0.12624 0.05826 20 1PY 0.58447 -0.01526 -0.00374 0.02141 0.03665 21 1PZ 0.01990 0.31539 0.00416 0.15455 -0.07316 22 10 H 1S 0.05691 0.40068 0.00007 0.45732 -0.02019 23 11 C 1S -0.01078 -0.09655 0.00390 0.13933 0.03086 24 1PX -0.00362 -0.20118 -0.01266 -0.02817 0.07826 25 1PY 0.14220 -0.02421 -0.01082 0.17601 0.03632 26 1PZ 0.00281 0.24761 -0.00075 0.03536 -0.08505 27 12 H 1S 0.22333 0.08132 -0.00870 0.06361 -0.00023 28 13 H 1S -0.09148 -0.23756 -0.00123 -0.23461 0.06923 29 14 C 1S 0.01078 -0.09655 0.00393 -0.13907 -0.03065 30 1PX 0.00399 -0.20198 -0.01262 0.02900 -0.07858 31 1PY 0.14217 0.02418 0.01076 0.17530 0.03549 32 1PZ -0.00246 0.24684 -0.00081 -0.03492 0.08454 33 15 H 1S 0.09146 -0.23747 -0.00123 0.23435 -0.06954 34 16 H 1S -0.22330 0.08130 -0.00867 -0.06313 0.00084 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.01782 0.00382 0.02470 0.02380 -0.01407 2 1PX -0.00435 -0.00866 -0.00007 0.00601 -0.00091 3 1PY 0.15504 0.00369 0.01868 -0.01379 -0.01067 4 1PZ -0.00019 0.00315 0.00484 -0.00236 -0.00157 5 2 H 1S -0.06646 0.00487 -0.01672 -0.01314 0.01181 6 3 H 1S -0.07049 -0.01306 -0.02537 -0.00510 0.01351 7 4 C 1S 0.01778 0.00392 0.02475 -0.02372 -0.01405 8 1PX 0.00421 -0.00861 -0.00006 -0.00598 -0.00093 9 1PY 0.15506 -0.00308 -0.01867 -0.01385 0.01067 10 1PZ 0.00000 0.00317 0.00478 0.00238 -0.00154 11 5 H 1S 0.07044 -0.01279 -0.02538 0.00503 0.01347 12 6 H 1S 0.06655 0.00511 -0.01681 0.01306 0.01183 13 7 C 1S -0.26206 0.25939 -0.05494 0.04561 -0.29535 14 1PX 0.20394 -0.09929 0.08385 -0.08107 -0.06612 15 1PY -0.14841 0.16039 -0.06660 -0.23840 -0.23849 16 1PZ -0.25174 0.12210 -0.10302 0.09765 0.07904 17 8 H 1S -0.01737 -0.10736 -0.03592 0.14997 0.33783 18 9 C 1S 0.26296 0.25788 -0.05481 -0.04449 -0.29543 19 1PX -0.20362 -0.09829 0.08316 0.08047 -0.06489 20 1PY -0.14903 -0.15974 0.06705 -0.23923 0.23752 21 1PZ 0.25245 0.12182 -0.10350 -0.09895 0.07964 22 10 H 1S 0.01686 -0.10666 -0.03581 -0.15138 0.33728 23 11 C 1S -0.15739 -0.10546 0.43914 -0.19597 0.10524 24 1PX -0.26199 -0.05813 -0.09060 -0.04560 0.20304 25 1PY -0.14602 -0.44921 -0.05221 0.37592 -0.14025 26 1PZ 0.32614 0.07324 0.11198 0.05514 -0.24911 27 12 H 1S 0.00980 -0.34639 -0.33423 0.46263 -0.21518 28 13 H 1S -0.22116 0.17031 -0.37978 -0.04987 0.22310 29 14 C 1S 0.15707 -0.10627 0.43863 0.19631 0.10614 30 1PX 0.26333 -0.05836 -0.09118 0.04572 0.20487 31 1PY -0.14457 0.44990 0.05155 0.37560 0.14168 32 1PZ -0.32465 0.07508 0.11161 -0.05301 -0.24803 33 15 H 1S 0.22167 0.16982 -0.37972 0.04839 0.22325 34 16 H 1S -0.01087 -0.34635 -0.33334 -0.46249 -0.21701 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.53879 0.09892 -0.36878 0.02343 2 1PX 0.07347 0.43514 0.00426 0.04792 3 1PY 0.20254 -0.01353 -0.29813 -0.00375 4 1PZ -0.03644 -0.21337 -0.00158 -0.02854 5 2 H 1S 0.21928 -0.41319 0.36542 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0.00107 0.00911 29 14 C 1S 0.00076 -0.00077 -0.00347 0.00053 -0.00539 30 1PX -0.00158 -0.00154 -0.00026 0.00245 0.00550 31 1PY -0.00022 0.00085 0.00130 -0.00010 0.00232 32 1PZ -0.00059 -0.00237 -0.00534 0.00212 -0.00447 33 15 H 1S 0.00228 0.00058 0.00065 0.00129 0.00027 34 16 H 1S 0.00012 0.00059 0.00074 0.00027 0.00092 11 12 13 14 15 11 5 H 1S 0.85995 12 6 H 1S -0.00606 0.85182 13 7 C 1S -0.00006 0.00087 1.10525 14 1PX 0.00168 -0.00175 0.03930 1.00708 15 1PY -0.00027 -0.00105 0.01507 0.02142 0.98069 16 1PZ 0.00140 -0.00059 -0.04866 -0.03376 -0.02622 17 8 H 1S -0.00012 0.00047 0.56175 0.46603 0.33156 18 9 C 1S 0.00064 0.00292 0.26360 -0.01939 -0.47549 19 1PX -0.00234 -0.00703 -0.01815 0.18817 0.01733 20 1PY -0.00020 -0.00100 0.47548 -0.01955 -0.67124 21 1PZ -0.00139 -0.00246 0.02307 0.08518 -0.02288 22 10 H 1S -0.00021 0.00188 -0.02343 0.00339 0.02480 23 11 C 1S 0.00076 0.00616 -0.00330 0.00688 0.01265 24 1PX -0.00159 -0.01981 0.00411 0.00663 0.00789 25 1PY 0.00022 0.00018 -0.02076 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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 1.05736 27 12 H 1S 0.00000 0.85258 28 13 H 1S 0.00000 0.00000 0.84517 29 14 C 1S 0.00000 0.00000 0.00000 1.12080 30 1PX 0.00000 0.00000 0.00000 0.00000 1.04402 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.10288 32 1PZ 0.00000 1.05676 33 15 H 1S 0.00000 0.00000 0.84514 34 16 H 1S 0.00000 0.00000 0.00000 0.85258 Gross orbital populations: 1 1 1 C 1S 1.11725 2 1PX 1.11008 3 1PY 1.03318 4 1PZ 1.02810 5 2 H 1S 0.85181 6 3 H 1S 0.85995 7 4 C 1S 1.11725 8 1PX 1.11007 9 1PY 1.03318 10 1PZ 1.02806 11 5 H 1S 0.85995 12 6 H 1S 0.85182 13 7 C 1S 1.10525 14 1PX 1.00708 15 1PY 0.98069 16 1PZ 1.02153 17 8 H 1S 0.86293 18 9 C 1S 1.10525 19 1PX 1.00661 20 1PY 0.98069 21 1PZ 1.02199 22 10 H 1S 0.86293 23 11 C 1S 1.12079 24 1PX 1.04343 25 1PY 1.10286 26 1PZ 1.05736 27 12 H 1S 0.85258 28 13 H 1S 0.84517 29 14 C 1S 1.12080 30 1PX 1.04402 31 1PY 1.10288 32 1PZ 1.05676 33 15 H 1S 0.84514 34 16 H 1S 0.85258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288608 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851812 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288552 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859955 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851816 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.114548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862932 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.114545 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.324435 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852577 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845169 0.000000 0.000000 0.000000 14 C 0.000000 4.324456 0.000000 0.000000 15 H 0.000000 0.000000 0.845137 0.000000 16 H 0.000000 0.000000 0.000000 0.852575 Mulliken charges: 1 1 C -0.288608 2 H 0.148188 3 H 0.140050 4 C -0.288552 5 H 0.140045 6 H 0.148184 7 C -0.114548 8 H 0.137068 9 C -0.114545 10 H 0.137067 11 C -0.324435 12 H 0.147423 13 H 0.154831 14 C -0.324456 15 H 0.154863 16 H 0.147425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000370 4 C -0.000322 7 C 0.022520 9 C 0.022522 11 C -0.022181 14 C -0.022168 APT charges: 1 1 C -0.288608 2 H 0.148188 3 H 0.140050 4 C -0.288552 5 H 0.140045 6 H 0.148184 7 C -0.114548 8 H 0.137068 9 C -0.114545 10 H 0.137067 11 C -0.324435 12 H 0.147423 13 H 0.154831 14 C -0.324456 15 H 0.154863 16 H 0.147425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000370 4 C -0.000322 7 C 0.022520 9 C 0.022522 11 C -0.022181 14 C -0.022168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= -0.0001 Z= -0.0384 Tot= 0.0949 N-N= 1.329672393179D+02 E-N=-2.239825706229D+02 KE=-2.079569623303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934246 4 O -0.809426 -0.811147 5 O -0.752260 -0.773717 6 O -0.676066 -0.681788 7 O -0.620686 -0.599656 8 O -0.584405 -0.577317 9 O -0.550377 -0.498392 10 O -0.526688 -0.485386 11 O -0.520762 -0.505439 12 O -0.455670 -0.459177 13 O -0.439381 -0.442315 14 O -0.438292 -0.466738 15 O -0.436702 -0.417868 16 O -0.387496 -0.375511 17 O -0.350912 -0.350706 18 V 0.011037 -0.262945 19 V 0.046790 -0.239685 20 V 0.073962 -0.220878 21 V 0.161493 -0.180548 22 V 0.190059 -0.207062 23 V 0.205627 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156366 26 V 0.215857 -0.145936 27 V 0.216131 -0.181608 28 V 0.230466 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191241 33 V 0.243686 -0.218494 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079569623303D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.007 52.733 -15.583 -0.014 24.007 This type of calculation cannot be archived. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 28 minutes 29.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:17:49 2017.