Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8468. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_ 6pi_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=300,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=300,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02602 0.39033 0. C -3.27417 -0.28636 -0.58432 C -4.53207 0.11386 0.13444 C -4.53226 2.20871 0.13427 C -3.2741 2.60891 -0.58405 C -2.02629 1.93209 0.00084 H -5.86304 -1.08418 -1.06117 H -1.87869 0.0337 1.03896 H -3.14586 -1.38828 -0.54335 C -5.78144 -0.26904 -0.34049 C -5.78154 2.59137 -0.34107 H -3.14576 3.71083 -0.54296 H -1.88017 2.28769 1.04032 C -6.95387 1.85465 -0.07309 C -6.9538 0.46771 -0.07273 H -5.86308 3.4062 -1.06209 H -7.90951 2.37957 -0.0736 H -7.90939 -0.05729 -0.07295 H -4.42374 2.03688 1.2108 H -4.42316 0.28591 1.21088 H -3.36276 -0.03683 -1.66214 H -1.14075 0.03321 -0.56281 H -1.14056 2.29012 -0.56067 H -3.36227 2.35943 -1.6619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026022 0.390335 0.000000 2 6 0 -3.274167 -0.286357 -0.584324 3 6 0 -4.532066 0.113860 0.134436 4 6 0 -4.532255 2.208709 0.134267 5 6 0 -3.274103 2.608915 -0.584048 6 6 0 -2.026293 1.932094 0.000843 7 1 0 -5.863035 -1.084176 -1.061170 8 1 0 -1.878691 0.033697 1.038955 9 1 0 -3.145863 -1.388280 -0.543351 10 6 0 -5.781436 -0.269044 -0.340485 11 6 0 -5.781537 2.591370 -0.341069 12 1 0 -3.145760 3.710826 -0.542963 13 1 0 -1.880173 2.287689 1.040325 14 6 0 -6.953868 1.854651 -0.073087 15 6 0 -6.953796 0.467711 -0.072733 16 1 0 -5.863082 3.406200 -1.062092 17 1 0 -7.909506 2.379566 -0.073601 18 1 0 -7.909389 -0.057292 -0.072953 19 1 0 -4.423742 2.036884 1.210798 20 1 0 -4.423163 0.285914 1.210879 21 1 0 -3.362763 -0.036828 -1.662139 22 1 0 -1.140750 0.033215 -0.562806 23 1 0 -1.140563 2.290117 -0.560665 24 1 0 -3.362265 2.359435 -1.661903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535322 0.000000 3 C 2.524830 1.503030 0.000000 4 C 3.099309 2.885223 2.094849 0.000000 5 C 2.611688 2.895272 2.885133 1.503026 0.000000 6 C 1.541759 2.611730 3.098826 2.524711 1.535322 7 H 4.245343 2.750661 2.153194 3.747417 4.535321 8 H 1.108298 2.164445 2.804457 3.548315 3.348591 9 H 2.170886 1.110124 2.153457 3.914023 3.999459 10 C 3.828034 2.519158 1.390356 2.815156 3.824747 11 C 4.366323 3.824577 2.815198 1.390352 2.519240 12 H 3.546023 3.999459 3.913934 2.153454 1.110121 13 H 2.168755 3.347897 3.546647 2.803697 2.164443 14 C 5.141326 4.287829 2.989740 2.456127 3.790866 15 C 4.928918 3.790780 2.456197 2.989613 4.287929 16 H 4.994648 4.534944 3.747370 2.153221 2.750818 17 H 6.211106 5.371625 4.072322 3.387953 4.669060 18 H 5.900822 4.668967 3.388010 4.072190 5.371755 19 H 3.150590 3.153004 2.206425 1.095545 2.206890 20 H 2.687641 2.206907 1.095533 2.206385 3.152528 21 H 2.175328 1.109864 2.148874 3.104388 2.858338 22 H 1.108148 2.157326 3.463188 4.089131 3.344529 23 H 2.169690 3.345302 4.089199 3.463110 2.157353 24 H 2.902554 2.858173 3.104493 2.148912 1.109858 6 7 8 9 10 6 C 0.000000 7 H 4.994632 0.000000 8 H 2.168726 4.640599 0.000000 9 H 3.546050 2.782740 2.476174 0.000000 10 C 4.366075 1.091094 4.150413 2.870555 0.000000 11 C 3.827977 3.746308 4.866042 4.777584 2.860414 12 H 2.170903 5.535717 4.198715 5.099106 4.777777 13 H 1.108297 5.625739 2.253993 4.197946 4.864501 14 C 4.928738 3.286781 5.505446 5.023808 2.440528 15 C 5.141023 2.138953 5.213531 4.262222 1.410293 16 H 4.245441 4.490376 5.627037 5.535288 3.746305 17 H 5.900675 4.142565 6.565943 6.091767 3.408085 18 H 6.210791 2.493718 6.133020 4.968298 2.155133 19 H 2.687514 4.120002 3.243389 4.054844 3.093075 20 H 3.149457 3.018706 2.562715 2.740756 2.135325 21 H 2.903156 2.776592 3.082751 1.767811 2.765985 22 H 2.169707 4.878207 1.763575 2.457947 4.655830 23 H 1.108147 5.825642 2.862699 4.189527 5.304289 24 H 2.175354 4.298045 3.860658 3.917060 3.808863 11 12 13 14 15 11 C 0.000000 12 H 2.870760 0.000000 13 H 4.149833 2.476657 0.000000 14 C 1.410294 4.262377 5.212446 0.000000 15 C 2.440517 5.023948 5.503896 1.386940 0.000000 16 H 1.091087 2.783187 4.640559 2.138983 3.286823 17 H 2.155146 4.968484 6.132057 1.090312 2.137422 18 H 3.408086 6.091944 6.564280 2.137416 1.090315 19 H 2.135264 2.740620 2.561583 2.843081 3.242056 20 H 3.093356 4.054349 3.240832 3.242526 2.843381 21 H 3.808296 3.917213 3.860669 4.358763 3.959329 22 H 5.303794 4.188709 2.863464 6.111448 5.849826 23 H 4.655923 2.457548 1.763575 5.849947 6.111703 24 H 2.766094 1.767812 3.082820 3.959641 4.359263 16 17 18 19 20 16 H 0.000000 17 H 2.493781 0.000000 18 H 4.142650 2.436858 0.000000 19 H 3.018734 3.730638 4.264191 0.000000 20 H 4.120188 4.264722 3.730923 1.750970 0.000000 21 H 4.297219 5.388440 4.816403 3.698611 3.079423 22 H 5.824666 7.180581 6.786945 4.235374 3.739525 23 H 4.878448 6.787033 7.180891 3.739181 4.234461 24 H 2.776612 4.816691 5.389032 3.079478 3.698360 21 22 23 24 21 H 0.000000 22 H 2.480077 0.000000 23 H 3.400896 2.256903 0.000000 24 H 2.396263 3.399183 2.480623 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4206274 1.1030884 0.8098336 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.7443461433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871624207268E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.08D-02 Max=9.75D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.26D-03 Max=4.42D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=4.73D-04 Max=8.65D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=1.05D-04 Max=1.09D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.85D-05 Max=1.79D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.22D-06 Max=3.72D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=7.62D-07 Max=1.02D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 72 RMS=1.57D-07 Max=2.27D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 28 RMS=3.37D-08 Max=5.56D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=7.51D-09 Max=7.99D-08 NDo= 75 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 -- -1.08394 -1.03304 -0.98735 -0.92727 -0.91116 Alpha occ. eigenvalues -- -0.80662 -0.77944 -0.74956 -0.68096 -0.61561 Alpha occ. eigenvalues -- -0.61319 -0.58490 -0.57491 -0.55758 -0.52651 Alpha occ. eigenvalues -- -0.49299 -0.48038 -0.47994 -0.46901 -0.45010 Alpha occ. eigenvalues -- -0.44968 -0.44613 -0.41568 -0.40514 -0.40440 Alpha occ. eigenvalues -- -0.31309 -0.30660 Alpha virt. eigenvalues -- 0.01557 0.02688 0.09250 0.14462 0.15231 Alpha virt. eigenvalues -- 0.16171 0.16296 0.17401 0.18982 0.19865 Alpha virt. eigenvalues -- 0.19903 0.20634 0.20675 0.21275 0.21467 Alpha virt. eigenvalues -- 0.21666 0.22183 0.22445 0.22972 0.23118 Alpha virt. eigenvalues -- 0.23571 0.23605 0.23756 0.24011 0.24069 Alpha virt. eigenvalues -- 0.24379 0.24941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.248834 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283062 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.068310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068362 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.283048 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.248826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851860 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872314 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862039 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.222097 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222048 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862041 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.872309 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151144 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151099 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860513 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860520 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853421 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853413 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.852190 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.874247 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.874251 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852187 Mulliken charges: 1 1 C -0.248834 2 C -0.283062 3 C -0.068310 4 C -0.068362 5 C -0.283048 6 C -0.248826 7 H 0.148140 8 H 0.127686 9 H 0.137961 10 C -0.222097 11 C -0.222048 12 H 0.137959 13 H 0.127691 14 C -0.151144 15 C -0.151099 16 H 0.148137 17 H 0.139487 18 H 0.139480 19 H 0.146579 20 H 0.146587 21 H 0.147810 22 H 0.125753 23 H 0.125749 24 H 0.147813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004605 2 C 0.002709 3 C 0.078276 4 C 0.078216 5 C 0.002724 6 C 0.004614 10 C -0.073958 11 C -0.073911 14 C -0.011657 15 C -0.011618 APT charges: 1 1 C -0.248834 2 C -0.283062 3 C -0.068310 4 C -0.068362 5 C -0.283048 6 C -0.248826 7 H 0.148140 8 H 0.127686 9 H 0.137961 10 C -0.222097 11 C -0.222048 12 H 0.137959 13 H 0.127691 14 C -0.151144 15 C -0.151099 16 H 0.148137 17 H 0.139487 18 H 0.139480 19 H 0.146579 20 H 0.146587 21 H 0.147810 22 H 0.125753 23 H 0.125749 24 H 0.147813 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004605 2 C 0.002709 3 C 0.078276 4 C 0.078216 5 C 0.002724 6 C 0.004614 10 C -0.073958 11 C -0.073911 14 C -0.011657 15 C -0.011618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4670 Y= -0.0001 Z= -0.2460 Tot= 1.4875 N-N= 3.027443461433D+02 E-N=-5.374223784157D+02 KE=-3.480163378550D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.865 -0.001 84.548 4.270 -0.009 33.735 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000634 0.000000513 0.000002937 2 6 0.000000077 -0.000002282 0.000000259 3 6 0.000010817 -0.000000873 -0.000000691 4 6 0.000003922 0.000003983 0.000002957 5 6 -0.000000520 0.000000092 -0.000001176 6 6 -0.000000543 -0.000000746 -0.000000988 7 1 -0.000000363 0.000000526 -0.000000709 8 1 0.000000125 -0.000000156 -0.000000332 9 1 0.000000514 0.000000507 0.000000182 10 6 -0.000010537 -0.000001774 -0.000001349 11 6 -0.000005230 0.000002752 -0.000001400 12 1 0.000000077 0.000000037 0.000000510 13 1 0.000000295 0.000000584 -0.000000148 14 6 0.000001453 0.000000531 0.000000994 15 6 -0.000000351 -0.000002786 -0.000001387 16 1 0.000000675 -0.000000971 -0.000000507 17 1 0.000000247 0.000000002 -0.000000384 18 1 0.000000063 -0.000000207 0.000000623 19 1 0.000000138 -0.000000466 0.000000454 20 1 -0.000000183 0.000000429 0.000000680 21 1 -0.000000328 -0.000000227 0.000000077 22 1 -0.000000408 -0.000000053 -0.000000889 23 1 0.000000395 0.000000036 0.000000512 24 1 0.000000298 0.000000549 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010817 RMS 0.000002205 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 0.1826 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 2.429796 -0.770916 0.179126 2 6 0 1.180886 -1.446062 -0.405305 3 6 0 -0.074207 -1.031936 0.312983 4 6 0 -0.074393 1.032058 0.312818 5 6 0 1.180950 1.446175 -0.405029 6 6 0 2.429525 0.770899 0.179969 7 1 0 -1.407065 -2.260622 -0.862801 8 1 0 2.576680 -1.127623 1.218093 9 1 0 1.305431 -2.547945 -0.361241 10 6 0 -1.330872 -1.429364 -0.160261 11 6 0 -1.330973 1.429244 -0.160845 12 1 0 1.305534 2.548046 -0.360856 13 1 0 2.575199 1.126562 1.219462 14 6 0 -2.495942 0.697470 0.105039 15 6 0 -2.495870 -0.697554 0.105394 16 1 0 -1.407115 2.260204 -0.863733 17 1 0 -3.455403 1.215699 0.095428 18 1 0 -3.455286 -1.215876 0.096077 19 1 0 0.031327 0.893976 1.395404 20 1 0 0.031908 -0.893628 1.395490 21 1 0 1.093614 -1.198871 -1.483661 22 1 0 3.314966 -1.128200 -0.383546 23 1 0 3.315153 1.129086 -0.381405 24 1 0 1.094112 1.199031 -1.483424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535304 0.000000 3 C 2.521127 1.504226 0.000000 4 C 3.088617 2.869234 2.063994 0.000000 5 C 2.610813 2.892237 2.869145 1.504222 0.000000 6 C 1.541816 2.610855 3.088136 2.521004 1.535304 7 H 4.245743 2.751418 2.160706 3.741636 4.543976 8 H 1.108272 2.164501 2.802781 3.537221 3.347688 9 H 2.171180 1.109775 2.157838 3.895471 3.996299 10 C 3.832931 2.523738 1.400399 2.803773 3.825949 11 C 4.370317 3.825778 2.803815 1.400395 2.523821 12 H 3.545568 3.996300 3.895384 2.157836 1.109771 13 H 2.168840 3.346995 3.535558 2.802013 2.164498 14 C 5.140481 4.286519 2.983100 2.453369 3.786854 15 C 4.926764 3.786768 2.453438 2.982973 4.286620 16 H 4.999713 4.543602 3.741590 2.160732 2.751570 17 H 6.212021 5.369439 4.065917 3.392964 4.668977 18 H 5.902464 4.668882 3.393019 4.065787 5.369573 19 H 3.162887 3.168567 2.211765 1.096466 2.206381 20 H 2.691555 2.206399 1.096454 2.211730 3.168098 21 H 2.175635 1.109762 2.149327 3.093319 2.857857 22 H 1.108051 2.157732 3.461345 4.079141 3.343934 23 H 2.169807 3.344706 4.079209 3.461269 2.157759 24 H 2.903243 2.857690 3.093422 2.149365 1.109756 6 7 8 9 10 6 C 0.000000 7 H 4.999691 0.000000 8 H 2.168811 4.635087 0.000000 9 H 3.545592 2.773401 2.475416 0.000000 10 C 4.370069 1.091035 4.154500 2.870838 0.000000 11 C 3.832874 3.756813 4.869167 4.775858 2.858608 12 H 2.171197 5.543774 4.197551 5.095991 4.776052 13 H 1.108271 5.627368 2.254186 4.196777 4.867627 14 C 4.926585 3.297374 5.504666 5.020018 2.439507 15 C 5.140178 2.136839 5.210933 4.253421 1.401192 16 H 4.245840 4.520827 5.628676 5.543348 3.756808 17 H 5.902319 4.147132 6.567919 6.085976 3.402259 18 H 6.211708 2.491215 6.136068 4.964673 2.150447 19 H 2.691428 4.137626 3.255322 4.068902 3.110239 20 H 3.161758 3.006525 2.561657 2.728504 2.136480 21 H 2.903846 2.786786 3.082862 1.767681 2.771759 22 H 2.169823 4.879512 1.763607 2.460569 4.660941 23 H 1.108050 5.832770 2.862948 4.190459 5.308495 24 H 2.175661 4.313961 3.861285 3.917114 3.813105 11 12 13 14 15 11 C 0.000000 12 H 2.871044 0.000000 13 H 4.153919 2.475898 0.000000 14 C 1.401193 4.253576 5.209850 0.000000 15 C 2.439495 5.020157 5.503116 1.395023 0.000000 16 H 1.091029 2.773843 4.635049 2.136867 3.297412 17 H 2.150460 4.964863 6.135109 1.090513 2.140406 18 H 3.402261 6.086157 6.566260 2.140400 1.090516 19 H 2.136419 2.728370 2.560535 2.844423 3.253277 20 H 3.110524 4.068414 3.252765 3.253749 2.844724 21 H 3.812539 3.917268 3.861297 4.359471 3.957374 22 H 5.308000 4.189644 2.863712 6.110519 5.847250 23 H 4.661033 2.460170 1.763608 5.847371 6.110775 24 H 2.771867 1.767682 3.082932 3.957684 4.359971 16 17 18 19 20 16 H 0.000000 17 H 2.491277 0.000000 18 H 4.147213 2.431575 0.000000 19 H 3.006559 3.735067 4.277405 0.000000 20 H 4.137818 4.277939 3.735351 1.787604 0.000000 21 H 4.313138 5.386764 4.815429 3.714496 3.083814 22 H 5.831802 7.180611 6.787786 4.246898 3.741451 23 H 4.879742 6.787878 7.180925 3.741101 4.245989 24 H 2.786798 4.815717 5.387358 3.083865 3.714249 21 22 23 24 21 H 0.000000 22 H 2.479849 0.000000 23 H 3.401410 2.257288 0.000000 24 H 2.397903 3.399696 2.480396 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4285676 1.1031719 0.8106063 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8015802671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 8.419340 -2.194393 0.339549 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.865268684408E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.08D-02 Max=1.00D-01 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.31D-03 Max=4.53D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=4.98D-04 Max=9.14D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-04 Max=1.14D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.82D-05 Max=1.62D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.10D-06 Max=3.61D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=7.36D-07 Max=9.45D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 72 RMS=1.35D-07 Max=1.20D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 22 RMS=2.40D-08 Max=3.54D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=6.67D-09 Max=7.13D-08 NDo= 75 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 0.000348625 -0.000025722 -0.000119216 2 6 -0.000258723 0.001194901 -0.000219221 3 6 0.002618722 0.013481835 -0.000218375 4 6 0.002614130 -0.013478926 -0.000211733 5 6 -0.000258876 -0.001196392 -0.000220370 6 6 0.000349062 0.000025603 -0.000123057 7 1 0.000058822 -0.001003460 0.001512147 8 1 -0.000002506 -0.000005737 -0.000010395 9 1 -0.000276065 0.000121084 0.000192622 10 6 -0.004644673 0.000635219 0.000424228 11 6 -0.004639318 -0.000634614 0.000423685 12 1 -0.000276518 -0.000120482 0.000192748 13 1 -0.000002265 0.000006137 -0.000010217 14 6 0.002172576 0.004096725 -0.001017385 15 6 0.002171029 -0.004098890 -0.001018280 16 1 0.000059589 0.001003412 0.001511569 17 1 -0.000060469 -0.000187300 -0.000680766 18 1 -0.000060699 0.000186760 -0.000679684 19 1 -0.000041057 0.001466959 0.000181118 20 1 -0.000041264 -0.001467375 0.000181680 21 1 0.000063245 -0.000051927 -0.000044431 22 1 0.000021001 -0.000012615 -0.000001704 23 1 0.000021790 0.000012608 -0.000000319 24 1 0.000063840 0.000052197 -0.000044644 ------------------------------------------------------------------- Cartesian Forces: Max 0.013481835 RMS 0.002587858 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 = 0.000006373 at pt 45 Maximum DWI gradient std dev = 0.020882199 at pt 35 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 = 0.18259 NET REACTION COORDINATE UP TO THIS POINT = 0.18259 # 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 2.430187 -0.770947 0.178994 2 6 0 1.180636 -1.444762 -0.405565 3 6 0 -0.071346 -1.016769 0.312604 4 6 0 -0.071533 1.016894 0.312446 5 6 0 1.180700 1.444874 -0.405289 6 6 0 2.429917 0.770930 0.179834 7 1 0 -1.406353 -2.275445 -0.843403 8 1 0 2.576642 -1.127693 1.217977 9 1 0 1.301800 -2.546495 -0.358739 10 6 0 -1.336018 -1.428546 -0.159789 11 6 0 -1.336115 1.428426 -0.160374 12 1 0 1.301899 2.546596 -0.358353 13 1 0 2.575160 1.126634 1.219345 14 6 0 -2.493511 0.701977 0.103927 15 6 0 -2.493441 -0.702063 0.104283 16 1 0 -1.406398 2.275029 -0.844350 17 1 0 -3.456605 1.213340 0.086512 18 1 0 -3.456492 -1.213524 0.087173 19 1 0 0.030949 0.913824 1.399976 20 1 0 0.031530 -0.913481 1.400065 21 1 0 1.094425 -1.199548 -1.484328 22 1 0 3.315271 -1.128346 -0.383549 23 1 0 3.315466 1.129233 -0.381397 24 1 0 1.094925 1.199710 -1.484092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535289 0.000000 3 C 2.517131 1.505458 0.000000 4 C 3.077789 2.853633 2.033663 0.000000 5 C 2.610070 2.889636 2.853538 1.505457 0.000000 6 C 1.541876 2.610112 3.077306 2.517009 1.535289 7 H 4.245921 2.752136 2.168608 3.735938 4.552534 8 H 1.108243 2.164544 2.800686 3.525914 3.346901 9 H 2.171401 1.109364 2.162474 3.877406 3.993477 10 C 3.838164 2.528679 1.411421 2.793225 3.827621 11 C 4.374636 3.827449 2.793265 1.411413 2.528758 12 H 3.545119 3.993479 3.877313 2.162470 1.109362 13 H 2.168908 3.346208 3.524252 2.799909 2.164539 14 C 5.139838 4.285724 2.977334 2.451250 3.782991 15 C 4.924676 3.782908 2.451322 2.977211 4.285827 16 H 5.004456 4.552156 3.735885 2.168627 2.752274 17 H 6.212911 5.367649 4.060109 3.398286 4.669055 18 H 5.904006 4.668963 3.398344 4.059982 5.367788 19 H 3.175782 3.185073 2.218114 1.097199 2.205204 20 H 2.695345 2.205222 1.097189 2.218081 3.184609 21 H 2.175913 1.109636 2.149744 3.082284 2.857400 22 H 1.107955 2.158071 3.459228 4.069018 3.343401 23 H 2.169894 3.344179 4.069086 3.459162 2.158107 24 H 2.903836 2.857237 3.082383 2.149790 1.109629 6 7 8 9 10 6 C 0.000000 7 H 5.004436 0.000000 8 H 2.168879 4.629349 0.000000 9 H 3.545139 2.764501 2.474723 0.000000 10 C 4.374391 1.090648 4.159045 2.871842 0.000000 11 C 3.838104 3.766978 4.872706 4.774719 2.856973 12 H 2.171419 5.551755 4.196449 5.093091 4.774912 13 H 1.108244 5.628634 2.254328 4.195673 4.871167 14 C 4.924495 3.308231 5.504112 5.017073 2.438948 15 C 5.139539 2.134338 5.208379 4.245018 1.391812 16 H 4.246007 4.550474 5.629948 5.551329 3.766968 17 H 5.903861 4.152096 6.569681 6.080874 3.396634 18 H 6.212604 2.489321 6.138793 4.961552 2.145609 19 H 2.695220 4.155722 3.268251 4.084354 3.128604 20 H 3.174659 2.992592 2.560593 2.715458 2.137434 21 H 2.904437 2.796826 3.082950 1.767547 2.777391 22 H 2.169908 4.880680 1.763650 2.462889 4.666334 23 H 1.107953 5.839594 2.863140 4.191221 5.312969 24 H 2.175937 4.329386 3.861795 3.917048 3.817197 11 12 13 14 15 11 C 0.000000 12 H 2.872041 0.000000 13 H 4.158458 2.475200 0.000000 14 C 1.391814 4.245168 5.207294 0.000000 15 C 2.438940 5.017213 5.502564 1.404041 0.000000 16 H 1.090641 2.764926 4.629303 2.134370 3.308269 17 H 2.145621 4.961737 6.137835 1.090571 2.144008 18 H 3.396642 6.081059 6.568027 2.144005 1.090574 19 H 2.137375 2.715323 2.559478 2.845614 3.265342 20 H 3.128890 4.083872 3.265698 3.265810 2.845915 21 H 3.816625 3.917200 3.861806 4.360234 3.955245 22 H 5.312466 4.190407 2.863909 6.109801 5.844727 23 H 4.666431 2.462499 1.763643 5.844852 6.110068 24 H 2.777499 1.767549 3.083019 3.955555 4.360740 16 17 18 19 20 16 H 0.000000 17 H 2.489384 0.000000 18 H 4.152182 2.426864 0.000000 19 H 2.992631 3.738707 4.290839 0.000000 20 H 4.155915 4.291373 3.738985 1.827306 0.000000 21 H 4.328553 5.385299 4.814630 3.730487 3.087281 22 H 5.838618 7.180721 6.788638 4.258896 3.743047 23 H 4.880899 6.788737 7.181050 3.742692 4.257995 24 H 2.796820 4.814916 5.385905 3.087333 3.730248 21 22 23 24 21 H 0.000000 22 H 2.479706 0.000000 23 H 3.401867 2.257580 0.000000 24 H 2.399258 3.400144 2.480262 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4356906 1.1031592 0.8112488 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8456655077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000087 0.000000 0.000423 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.845419676709E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.07D-02 Max=9.91D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.22D-03 Max=4.39D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=4.89D-04 Max=8.92D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=1.09D-04 Max=1.14D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.77D-05 Max=1.50D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.06D-06 Max=3.74D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=7.16D-07 Max=8.84D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 68 RMS=1.23D-07 Max=1.19D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 22 RMS=2.36D-08 Max=3.64D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-09 Max=5.05D-08 NDo= 75 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 0.000731481 -0.000063319 -0.000251171 2 6 -0.000477464 0.002443347 -0.000469380 3 6 0.004974670 0.027502404 -0.000576951 4 6 0.004978912 -0.027501697 -0.000568734 5 6 -0.000477122 -0.002442587 -0.000469328 6 6 0.000732144 0.000063573 -0.000252172 7 1 0.000149133 -0.002147393 0.003053763 8 1 -0.000006447 -0.000010069 -0.000018423 9 1 -0.000576073 0.000236302 0.000393444 10 6 -0.008621916 0.001265731 0.000819591 11 6 -0.008620749 -0.001266302 0.000818798 12 1 -0.000576206 -0.000236229 0.000393087 13 1 -0.000006465 0.000010091 -0.000018514 14 6 0.003888795 0.007746907 -0.002039244 15 6 0.003887760 -0.007747424 -0.002036724 16 1 0.000148801 0.002148084 0.003051993 17 1 -0.000165841 -0.000359981 -0.001294344 18 1 -0.000166082 0.000359277 -0.001293736 19 1 -0.000073507 0.003016994 0.000476540 20 1 -0.000073310 -0.003017711 0.000477080 21 1 0.000125997 -0.000106178 -0.000098428 22 1 0.000048726 -0.000023211 0.000000462 23 1 0.000048888 0.000023251 0.000000690 24 1 0.000125875 0.000106139 -0.000098298 ------------------------------------------------------------------- Cartesian Forces: Max 0.027502404 RMS 0.005191009 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 = 0.000005685 at pt 13 Maximum DWI gradient std dev = 0.010631584 at pt 25 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 = 0.18255 NET REACTION COORDINATE UP TO THIS POINT = 0.36514 # 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 2.430602 -0.770984 0.178851 2 6 0 1.180374 -1.443378 -0.405831 3 6 0 -0.068587 -1.001383 0.312245 4 6 0 -0.068772 1.001508 0.312091 5 6 0 1.180439 1.443490 -0.405556 6 6 0 2.430332 0.770967 0.179690 7 1 0 -1.405249 -2.290133 -0.823324 8 1 0 2.576599 -1.127758 1.217857 9 1 0 1.297919 -2.544940 -0.356095 10 6 0 -1.340724 -1.427813 -0.159333 11 6 0 -1.340822 1.427692 -0.159919 12 1 0 1.298017 2.545042 -0.355712 13 1 0 2.575117 1.126700 1.219224 14 6 0 -2.491442 0.706252 0.102768 15 6 0 -2.491373 -0.706338 0.103125 16 1 0 -1.405297 2.289721 -0.824282 17 1 0 -3.457830 1.211114 0.078273 18 1 0 -3.457718 -1.211302 0.078939 19 1 0 0.030539 0.933866 1.403783 20 1 0 0.031122 -0.933528 1.403876 21 1 0 1.095255 -1.200244 -1.485001 22 1 0 3.315605 -1.128504 -0.383545 23 1 0 3.315800 1.129391 -0.381392 24 1 0 1.095755 1.200406 -1.484763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535264 0.000000 3 C 2.513330 1.506950 0.000000 4 C 3.066977 2.837824 2.002891 0.000000 5 C 2.609278 2.886868 2.837729 1.506948 0.000000 6 C 1.541951 2.609320 3.066495 2.513205 1.535264 7 H 4.245694 2.752588 2.176478 3.729643 4.560729 8 H 1.108213 2.164583 2.798770 3.514565 3.346049 9 H 2.171649 1.108932 2.167161 3.858965 3.990467 10 C 3.843006 2.533168 1.422168 2.782392 3.829003 11 C 4.378650 3.828831 2.782431 1.422159 2.533247 12 H 3.544649 3.990470 3.858873 2.167157 1.108931 13 H 2.168978 3.345357 3.512907 2.797983 2.164577 14 C 5.139507 4.285069 2.971553 2.449556 3.779500 15 C 4.922982 3.779417 2.449627 2.971431 4.285174 16 H 5.008823 4.560353 3.729591 2.176496 2.752720 17 H 6.213893 5.365969 4.054239 3.403575 4.669221 18 H 5.905606 4.669129 3.403632 4.054115 5.366111 19 H 3.188617 3.201267 2.224066 1.098284 2.203563 20 H 2.699002 2.203581 1.098274 2.224036 3.200810 21 H 2.176193 1.109489 2.150388 3.071191 2.856884 22 H 1.107854 2.158437 3.457317 4.058924 3.342839 23 H 2.169993 3.343618 4.058991 3.457253 2.158474 24 H 2.904446 2.856720 3.071287 2.150435 1.109482 6 7 8 9 10 6 C 0.000000 7 H 5.008797 0.000000 8 H 2.168949 4.623056 0.000000 9 H 3.544667 2.755059 2.474015 0.000000 10 C 4.378406 1.090249 4.163184 2.872130 0.000000 11 C 3.842945 3.777099 4.875938 4.773180 2.855505 12 H 2.171667 5.559247 4.195277 5.089983 4.773374 13 H 1.108214 5.629392 2.254459 4.194497 4.874399 14 C 4.922801 3.319004 5.503822 5.013987 2.438664 15 C 5.139210 2.132224 5.206204 4.236753 1.383258 16 H 4.245777 4.579854 5.630718 5.558824 3.777086 17 H 5.905461 4.157487 6.571400 6.075671 3.391538 18 H 6.213588 2.488089 6.141424 4.958219 2.141335 19 H 2.698879 4.173207 3.281354 4.099453 3.146621 20 H 3.187498 2.977240 2.559644 2.701652 2.137733 21 H 2.905048 2.806812 3.083030 1.767402 2.782657 22 H 2.170007 4.881521 1.763695 2.465380 4.671323 23 H 1.107851 5.846088 2.863344 4.192039 5.317125 24 H 2.176218 4.344696 3.862306 3.916936 3.821090 11 12 13 14 15 11 C 0.000000 12 H 2.872329 0.000000 13 H 4.162596 2.474490 0.000000 14 C 1.383260 4.236904 5.205120 0.000000 15 C 2.438657 5.014128 5.502274 1.412590 0.000000 16 H 1.090243 2.755476 4.623010 2.132254 3.319038 17 H 2.141347 4.958406 6.140468 1.090592 2.147389 18 H 3.391547 6.075859 6.569749 2.147387 1.090595 19 H 2.137675 2.701520 2.558539 2.846899 3.277502 20 H 3.146910 4.098978 3.278802 3.277971 2.847200 21 H 3.820519 3.917088 3.862317 4.361208 3.953478 22 H 5.316621 4.191227 2.864112 6.109388 5.842607 23 H 4.671419 2.464990 1.763687 5.842732 6.109658 24 H 2.782764 1.767403 3.083098 3.953786 4.361714 16 17 18 19 20 16 H 0.000000 17 H 2.488151 0.000000 18 H 4.157571 2.422415 0.000000 19 H 2.977287 3.741999 4.304056 0.000000 20 H 4.173406 4.304590 3.742275 1.867394 0.000000 21 H 4.343865 5.384149 4.814104 3.746080 3.090166 22 H 5.845119 7.180982 6.789599 4.270781 3.744425 23 H 4.881728 6.789701 7.181316 3.744065 4.269886 24 H 2.806795 4.814388 5.384758 3.090215 3.745845 21 22 23 24 21 H 0.000000 22 H 2.479577 0.000000 23 H 3.402348 2.257896 0.000000 24 H 2.400651 3.400623 2.480136 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4429612 1.1031167 0.8118762 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8926720809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000084 0.000000 0.000442 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.813507086234E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.06D-02 Max=9.50D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.05D-03 Max=4.04D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=4.54D-04 Max=8.16D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=9.95D-05 Max=1.01D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.60D-05 Max=1.50D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.10D-06 Max=4.27D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=6.71D-07 Max=7.83D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 68 RMS=1.12D-07 Max=1.53D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 22 RMS=2.90D-08 Max=4.35D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=6.01D-09 Max=4.39D-08 NDo= 75 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 0.001099419 -0.000106197 -0.000380421 2 6 -0.000695736 0.003672054 -0.000677431 3 6 0.006589915 0.039116762 -0.000873595 4 6 0.006596701 -0.039116676 -0.000863390 5 6 -0.000694839 -0.003670435 -0.000677035 6 6 0.001100388 0.000106582 -0.000381037 7 1 0.000296478 -0.003014053 0.004378862 8 1 -0.000008538 -0.000014222 -0.000026500 9 1 -0.000866442 0.000350990 0.000585089 10 6 -0.010812849 0.001619794 0.001200884 11 6 -0.010811856 -0.001620619 0.001199798 12 1 -0.000866548 -0.000350850 0.000584484 13 1 -0.000008477 0.000014192 -0.000026584 14 6 0.004490916 0.010072161 -0.002984654 15 6 0.004490119 -0.010072642 -0.002980972 16 1 0.000295828 0.003015138 0.004376490 17 1 -0.000252866 -0.000466790 -0.001667510 18 1 -0.000253108 0.000465937 -0.001666879 19 1 -0.000099891 0.004221945 0.000582995 20 1 -0.000099599 -0.004222995 0.000583855 21 1 0.000180688 -0.000154990 -0.000143969 22 1 0.000074865 -0.000035704 0.000000584 23 1 0.000074934 0.000035749 0.000000687 24 1 0.000180499 0.000154870 -0.000143749 ------------------------------------------------------------------- Cartesian Forces: Max 0.039116762 RMS 0.007250477 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 = 0.000008778 at pt 28 Maximum DWI gradient std dev = 0.007064380 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 = 0.18255 NET REACTION COORDINATE UP TO THIS POINT = 0.54769 # 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 2.431059 -0.771029 0.178691 2 6 0 1.180084 -1.441842 -0.406104 3 6 0 -0.066033 -0.985665 0.311848 4 6 0 -0.066215 0.985790 0.311699 5 6 0 1.180149 1.441955 -0.405829 6 6 0 2.430790 0.771013 0.179531 7 1 0 -1.403621 -2.304609 -0.802494 8 1 0 2.576563 -1.127829 1.217726 9 1 0 1.293635 -2.543225 -0.353207 10 6 0 -1.344807 -1.427157 -0.158807 11 6 0 -1.344904 1.427036 -0.159393 12 1 0 1.293732 2.543328 -0.352827 13 1 0 2.575082 1.126770 1.219093 14 6 0 -2.489819 0.710129 0.101534 15 6 0 -2.489750 -0.710215 0.101892 16 1 0 -1.403672 2.304203 -0.803463 17 1 0 -3.459092 1.209046 0.070721 18 1 0 -3.458981 -1.209238 0.071389 19 1 0 0.030116 0.953721 1.406722 20 1 0 0.030701 -0.953387 1.406820 21 1 0 1.096132 -1.200996 -1.485704 22 1 0 3.315974 -1.128688 -0.383547 23 1 0 3.316170 1.129575 -0.381394 24 1 0 1.096631 1.201157 -1.485466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535225 0.000000 3 C 2.509834 1.508761 0.000000 4 C 3.056220 2.821684 1.971455 0.000000 5 C 2.608398 2.883797 2.821590 1.508759 0.000000 6 C 1.542042 2.608440 3.055740 2.509707 1.535224 7 H 4.244922 2.752640 2.184151 3.722473 4.568364 8 H 1.108183 2.164621 2.797166 3.503219 3.345099 9 H 2.171941 1.108483 2.171863 3.839953 3.987143 10 C 3.847282 2.537016 1.432374 2.771009 3.829912 11 C 4.382202 3.829738 2.771048 1.432366 2.537094 12 H 3.544148 3.987146 3.839862 2.171859 1.108482 13 H 2.169060 3.344406 3.501566 2.796370 2.164613 14 C 5.139535 4.284491 2.965584 2.448268 3.776460 15 C 4.921784 3.776376 2.448338 2.965463 4.284597 16 H 5.012668 4.567991 3.722422 2.184168 2.752765 17 H 6.215001 5.364376 4.048179 3.408743 4.669465 18 H 5.907294 4.669372 3.408798 4.048057 5.364521 19 H 3.201148 3.216751 2.229172 1.099720 2.201428 20 H 2.702457 2.201446 1.099710 2.229146 3.216301 21 H 2.176491 1.109320 2.151323 3.060023 2.856288 22 H 1.107748 2.158842 3.455720 4.048899 3.342223 23 H 2.170118 3.343002 4.048965 3.455658 2.158880 24 H 2.905106 2.856122 3.060117 2.151370 1.109313 6 7 8 9 10 6 C 0.000000 7 H 5.012637 0.000000 8 H 2.169031 4.616056 0.000000 9 H 3.544164 2.744811 2.473274 0.000000 10 C 4.381958 1.089823 4.166724 2.871372 0.000000 11 C 3.847220 3.787110 4.878699 4.770998 2.854193 12 H 2.171959 5.566004 4.194005 5.086552 4.771193 13 H 1.108184 5.629499 2.254600 4.193221 4.877160 14 C 4.921603 3.329525 5.503835 5.010551 2.438610 15 C 5.139238 2.130653 5.204519 4.228598 1.375814 16 H 4.245003 4.608812 5.630836 5.565586 3.787095 17 H 5.907150 4.163321 6.573108 6.070228 3.387101 18 H 6.214700 2.487572 6.143982 4.954509 2.137805 19 H 2.702335 4.189624 3.294383 4.113691 3.163839 20 H 3.200034 2.960430 2.558828 2.687058 2.137210 21 H 2.905707 2.816648 3.083109 1.767239 2.787471 22 H 2.170132 4.881894 1.763747 2.468135 4.675733 23 H 1.107746 5.852126 2.863577 4.192959 5.320821 24 H 2.176515 4.359829 3.862851 3.916787 3.824746 11 12 13 14 15 11 C 0.000000 12 H 2.871572 0.000000 13 H 4.166134 2.473747 0.000000 14 C 1.375816 4.228749 5.203436 0.000000 15 C 2.438603 5.010693 5.502288 1.420344 0.000000 16 H 1.089817 2.745222 4.616012 2.130682 3.329556 17 H 2.137817 4.954698 6.143027 1.090577 2.150386 18 H 3.387111 6.070419 6.571460 2.150384 1.090580 19 H 2.137153 2.686929 2.557733 2.848320 3.289527 20 H 3.164132 4.113225 3.291834 3.289997 2.848621 21 H 3.824175 3.916939 3.862863 4.362427 3.952199 22 H 5.320316 4.192149 2.864344 6.109320 5.840993 23 H 4.675829 2.467745 1.763739 5.841118 6.109590 24 H 2.787577 1.767241 3.083178 3.952505 4.362932 16 17 18 19 20 16 H 0.000000 17 H 2.487633 0.000000 18 H 4.163403 2.418284 0.000000 19 H 2.960484 3.744952 4.316863 0.000000 20 H 4.189829 4.317399 3.745226 1.907108 0.000000 21 H 4.359001 5.383385 4.813904 3.761027 3.092434 22 H 5.851165 7.181427 6.790691 4.282330 3.745552 23 H 4.882090 6.790795 7.181764 3.745187 4.281442 24 H 2.816621 4.814187 5.383995 3.092479 3.760796 21 22 23 24 21 H 0.000000 22 H 2.479451 0.000000 23 H 3.402886 2.258265 0.000000 24 H 2.402153 3.401160 2.480010 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4506224 1.1030549 0.8125143 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9467096802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000079 0.000000 0.000463 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.772849240595E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.04D-02 Max=8.92D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.85D-03 Max=3.62D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=4.10D-04 Max=7.23D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=8.72D-05 Max=8.76D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.43D-05 Max=1.55D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.06D-06 Max=4.36D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=5.89D-07 Max=5.62D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 70 RMS=9.18D-08 Max=1.25D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 18 RMS=2.21D-08 Max=3.11D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=4.57D-09 Max=3.22D-08 NDo= 75 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 0.001441430 -0.000150849 -0.000505628 2 6 -0.000927624 0.004870682 -0.000820572 3 6 0.007208772 0.047464891 -0.001189958 4 6 0.007217280 -0.047465380 -0.001178570 5 6 -0.000926261 -0.004868429 -0.000819959 6 6 0.001442725 0.000151357 -0.000506017 7 1 0.000489279 -0.003530307 0.005368202 8 1 -0.000006876 -0.000019014 -0.000034792 9 1 -0.001138261 0.000459731 0.000761657 10 6 -0.011007198 0.001763130 0.001713863 11 6 -0.011006224 -0.001763988 0.001712593 12 1 -0.001138381 -0.000459536 0.000760862 13 1 -0.000006729 0.000018945 -0.000034874 14 6 0.004040756 0.010781467 -0.003808909 15 6 0.004040005 -0.010782128 -0.003804802 16 1 0.000488422 0.003531761 0.005365454 17 1 -0.000314930 -0.000503854 -0.001808902 18 1 -0.000315190 0.000502950 -0.001808232 19 1 -0.000116528 0.004914661 0.000501102 20 1 -0.000116243 -0.004915977 0.000502094 21 1 0.000227782 -0.000198845 -0.000180884 22 1 0.000098199 -0.000050673 -0.000001585 23 1 0.000098221 0.000050722 -0.000001545 24 1 0.000227575 0.000198681 -0.000180597 ------------------------------------------------------------------- Cartesian Forces: Max 0.047465380 RMS 0.008628140 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 = 0.000008091 at pt 67 Maximum DWI gradient std dev = 0.005064460 at pt 47 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 0.73024 # 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 2.431567 -0.771083 0.178512 2 6 0 1.179751 -1.440110 -0.406381 3 6 0 -0.063725 -0.969615 0.311391 4 6 0 -0.063904 0.969740 0.311245 5 6 0 1.179816 1.440223 -0.406105 6 6 0 2.431298 0.771067 0.179351 7 1 0 -1.401393 -2.318735 -0.780954 8 1 0 2.576547 -1.127911 1.217577 9 1 0 1.288861 -2.541309 -0.350020 10 6 0 -1.348210 -1.426553 -0.158152 11 6 0 -1.348306 1.426432 -0.158738 12 1 0 1.288958 2.541413 -0.349643 13 1 0 2.575066 1.126852 1.218944 14 6 0 -2.488656 0.713554 0.100200 15 6 0 -2.488587 -0.713640 0.100559 16 1 0 -1.401448 2.318335 -0.781933 17 1 0 -3.460386 1.207183 0.063859 18 1 0 -3.460276 -1.207378 0.064529 19 1 0 0.029699 0.972954 1.408706 20 1 0 0.030284 -0.972627 1.408808 21 1 0 1.097072 -1.201817 -1.486450 22 1 0 3.316382 -1.128913 -0.383561 23 1 0 3.316578 1.129800 -0.381408 24 1 0 1.097569 1.201978 -1.486210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535167 0.000000 3 C 2.506702 1.510892 0.000000 4 C 3.045564 2.805181 1.939354 0.000000 5 C 2.607400 2.880333 2.805087 1.510889 0.000000 6 C 1.542151 2.607442 3.045086 2.506572 1.535167 7 H 4.243511 2.752198 2.191506 3.714276 4.575252 8 H 1.108153 2.164658 2.795938 3.491927 3.344027 9 H 2.172285 1.108026 2.176506 3.820302 3.983421 10 C 3.850935 2.540155 1.441931 2.758984 3.830248 11 C 4.385231 3.830073 2.759023 1.441923 2.540233 12 H 3.543605 3.983424 3.820214 2.176503 1.108024 13 H 2.169159 3.343334 3.490279 2.795132 2.164649 14 C 5.139930 4.283935 2.959383 2.447365 3.773868 15 C 4.921107 3.773785 2.447433 2.959264 4.284042 16 H 5.015871 4.574881 3.714226 2.191523 2.752318 17 H 6.216253 5.362850 4.041909 3.413747 4.669759 18 H 5.909075 4.669665 3.413800 4.041788 5.362998 19 H 3.213101 3.231105 2.233025 1.101450 2.198783 20 H 2.705625 2.198800 1.101440 2.233003 3.230662 21 H 2.176811 1.109130 2.152579 3.048808 2.855586 22 H 1.107639 2.159296 3.454484 4.038989 3.341539 23 H 2.170279 3.342318 4.039054 3.454424 2.159334 24 H 2.905825 2.855418 3.048899 2.152626 1.109123 6 7 8 9 10 6 C 0.000000 7 H 5.015834 0.000000 8 H 2.169131 4.608275 0.000000 9 H 3.543619 2.733627 2.472486 0.000000 10 C 4.384988 1.089357 4.169596 2.869432 0.000000 11 C 3.850872 3.796873 4.880920 4.768041 2.852985 12 H 2.172303 5.571810 4.192613 5.082722 4.768236 13 H 1.108154 5.628845 2.254764 4.191823 4.879382 14 C 4.920927 3.339663 5.504162 5.006642 2.438733 15 C 5.139634 2.129645 5.203358 4.220487 1.369539 16 H 4.243589 4.637070 5.630195 5.571396 3.796857 17 H 5.908932 4.169563 6.574822 6.064474 3.383363 18 H 6.215954 2.487760 6.146468 4.950306 2.135052 19 H 2.705504 4.204504 3.307053 4.126579 3.179829 20 H 3.211993 2.942238 2.558151 2.671751 2.135804 21 H 2.906428 2.826227 3.083192 1.767059 2.791824 22 H 2.170292 4.881701 1.763803 2.471200 4.679510 23 H 1.107637 5.857583 2.863854 4.194003 5.324004 24 H 2.176835 4.374657 3.863447 3.916596 3.828152 11 12 13 14 15 11 C 0.000000 12 H 2.869632 0.000000 13 H 4.169006 2.472958 0.000000 14 C 1.369541 4.220639 5.202277 0.000000 15 C 2.438726 5.006785 5.502616 1.427194 0.000000 16 H 1.089352 2.734031 4.608232 2.129672 3.339691 17 H 2.135064 4.950497 6.145515 1.090527 2.152975 18 H 3.383374 6.064668 6.573178 2.152974 1.090530 19 H 2.135748 2.671626 2.557067 2.849840 3.301153 20 H 3.180125 4.126122 3.304508 3.301624 2.850141 21 H 3.827582 3.916749 3.863460 4.363891 3.951438 22 H 5.323500 4.193196 2.864620 6.109597 5.839905 23 H 4.679606 2.470810 1.763795 5.840030 6.109869 24 H 2.791929 1.767060 3.083261 3.951742 4.364395 16 17 18 19 20 16 H 0.000000 17 H 2.487819 0.000000 18 H 4.169643 2.414562 0.000000 19 H 2.942300 3.747555 4.329040 0.000000 20 H 4.204715 4.329577 3.747827 1.945581 0.000000 21 H 4.373833 5.383043 4.814040 3.775029 3.094039 22 H 5.856632 7.182069 6.791910 4.293292 3.746392 23 H 4.881885 6.792016 7.182410 3.746022 4.292411 24 H 2.826189 4.814322 5.383655 3.094081 3.774802 21 22 23 24 21 H 0.000000 22 H 2.479318 0.000000 23 H 3.403493 2.258713 0.000000 24 H 2.403795 3.401767 2.479878 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4588085 1.1029835 0.8131791 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.0106137026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000074 0.000000 0.000481 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726731918154E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.02D-02 Max=8.31D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.68D-03 Max=3.19D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=3.67D-04 Max=6.36D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=7.52D-05 Max=8.09D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.31D-05 Max=1.60D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-06 Max=4.00D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=5.01D-07 Max=4.19D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 58 RMS=7.07D-08 Max=7.40D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 6 RMS=1.13D-08 Max=1.07D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=9.01D-09 NDo= 75 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 0.001753285 -0.000192212 -0.000624235 2 6 -0.001173051 0.006022427 -0.000900656 3 6 0.007067319 0.052856623 -0.001532606 4 6 0.007077000 -0.052857694 -0.001520708 5 6 -0.001171310 -0.006019714 -0.000899899 6 6 0.001754913 0.000192841 -0.000624459 7 1 0.000704351 -0.003749787 0.006038531 8 1 -0.000000985 -0.000024928 -0.000043554 9 1 -0.001384080 0.000560883 0.000919622 10 6 -0.009858848 0.001846091 0.002372113 11 6 -0.009857842 -0.001846802 0.002370752 12 1 -0.001384237 -0.000560644 0.000918683 13 1 -0.000000748 0.000024826 -0.000043633 14 6 0.002975607 0.010338956 -0.004535409 15 6 0.002974793 -0.010339922 -0.004531365 16 1 0.000703367 0.003751552 0.006035613 17 1 -0.000353039 -0.000484115 -0.001786411 18 1 -0.000353310 0.000483245 -0.001785718 19 1 -0.000120792 0.005136176 0.000302338 20 1 -0.000120572 -0.005137667 0.000303330 21 1 0.000266577 -0.000236533 -0.000209929 22 1 0.000117619 -0.000068030 -0.000006398 23 1 0.000117611 0.000068083 -0.000006407 24 1 0.000266372 0.000236344 -0.000209593 ------------------------------------------------------------------- Cartesian Forces: Max 0.052857694 RMS 0.009450182 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 = 0.000006584 at pt 45 Maximum DWI gradient std dev = 0.004045920 at pt 47 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 0.91278 # 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 2.432134 -0.771146 0.178308 2 6 0 1.179363 -1.438144 -0.406656 3 6 0 -0.061678 -0.953277 0.310858 4 6 0 -0.061854 0.953401 0.310716 5 6 0 1.179429 1.438259 -0.406380 6 6 0 2.431866 0.771130 0.179148 7 1 0 -1.398518 -2.332380 -0.758775 8 1 0 2.576560 -1.128012 1.217405 9 1 0 1.283549 -2.539162 -0.346494 10 6 0 -1.350938 -1.425958 -0.157322 11 6 0 -1.351034 1.425837 -0.157909 12 1 0 1.283644 2.539266 -0.346121 13 1 0 2.575080 1.126953 1.218772 14 6 0 -2.487931 0.716526 0.098739 15 6 0 -2.487863 -0.716613 0.099100 16 1 0 -1.398576 2.331986 -0.759765 17 1 0 -3.461694 1.205573 0.057680 18 1 0 -3.461585 -1.205771 0.058353 19 1 0 0.029310 0.991152 1.409716 20 1 0 0.029896 -0.990830 1.409821 21 1 0 1.098078 -1.202710 -1.487242 22 1 0 3.316828 -1.129189 -0.383597 23 1 0 3.317023 1.130076 -0.381444 24 1 0 1.098575 1.202871 -1.487001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535092 0.000000 3 C 2.503965 1.513309 0.000000 4 C 3.035057 2.788320 1.906678 0.000000 5 C 2.606262 2.876403 2.788228 1.513306 0.000000 6 C 1.542276 2.606304 3.034581 2.503831 1.535091 7 H 4.241400 2.751203 2.198450 3.704975 4.581234 8 H 1.108122 2.164698 2.795113 3.480746 3.342813 9 H 2.172682 1.107571 2.181004 3.800004 3.979234 10 C 3.853967 2.542585 1.450797 2.746297 3.829951 11 C 4.387726 3.829775 2.746336 1.450790 2.542663 12 H 3.543005 3.979238 3.799917 2.181001 1.107569 13 H 2.169280 3.342120 3.479103 2.794299 2.164688 14 C 5.140676 4.283349 2.952955 2.446814 3.771681 15 C 4.920937 3.771597 2.446881 2.952837 4.283458 16 H 5.018342 4.580867 3.704926 2.198466 2.751316 17 H 6.217651 5.361367 4.035448 3.418557 4.670066 18 H 5.910941 4.669972 3.418608 4.035330 5.361519 19 H 3.224225 3.243965 2.235301 1.103421 2.195651 20 H 2.708437 2.195667 1.103411 2.235282 3.243529 21 H 2.177157 1.108919 2.154161 3.037582 2.854750 22 H 1.107526 2.159801 3.453623 4.029235 3.340775 23 H 2.170483 3.341554 4.029300 3.453564 2.159840 24 H 2.906609 2.854580 3.037672 2.154208 1.108912 6 7 8 9 10 6 C 0.000000 7 H 5.018298 0.000000 8 H 2.169252 4.599678 0.000000 9 H 3.543016 2.721436 2.471640 0.000000 10 C 4.387484 1.088857 4.171796 2.866274 0.000000 11 C 3.853905 3.806243 4.882584 4.764222 2.851795 12 H 2.172700 5.576488 4.191083 5.078428 4.764418 13 H 1.108124 5.627358 2.254966 4.190288 4.881046 14 C 4.920757 3.349325 5.504798 5.002179 2.438967 15 C 5.140381 2.129160 5.202714 4.212337 1.364376 16 H 4.241476 4.664366 5.628721 5.576080 3.806225 17 H 5.910799 4.176171 6.576556 6.058360 3.380307 18 H 6.217354 2.488612 6.148874 4.945516 2.133033 19 H 2.708318 4.217453 3.319085 4.137693 3.194231 20 H 3.223122 2.922830 2.557604 2.655865 2.133536 21 H 2.907213 2.835455 3.083278 1.766864 2.795747 22 H 2.170495 4.880872 1.763861 2.474596 4.682660 23 H 1.107524 5.862364 2.864187 4.195182 5.326669 24 H 2.177181 4.389052 3.864100 3.916348 3.831305 11 12 13 14 15 11 C 0.000000 12 H 2.866475 0.000000 13 H 4.171205 2.472109 0.000000 14 C 1.364377 4.212489 5.201635 0.000000 15 C 2.438960 5.002323 5.503253 1.433139 0.000000 16 H 1.088851 2.721833 4.599637 2.129186 3.349350 17 H 2.133045 4.945708 6.147923 1.090443 2.155194 18 H 3.380319 6.058556 6.574915 2.155193 1.090445 19 H 2.133482 2.655744 2.556530 2.851418 3.312149 20 H 3.194530 4.137245 3.316544 3.312621 2.851718 21 H 3.830736 3.916501 3.864114 4.365577 3.951169 22 H 5.326164 4.194377 2.864952 6.110200 5.839319 23 H 4.682756 2.474205 1.763853 5.839443 6.110473 24 H 2.795851 1.766865 3.083348 3.951472 4.366081 16 17 18 19 20 16 H 0.000000 17 H 2.488670 0.000000 18 H 4.176248 2.411343 0.000000 19 H 2.922899 3.749812 4.340392 0.000000 20 H 4.217670 4.340930 3.750081 1.981982 0.000000 21 H 4.388232 5.383134 4.814499 3.787830 3.094976 22 H 5.861422 7.182910 6.793237 4.303439 3.746920 23 H 4.881044 6.793345 7.183254 3.746546 4.302566 24 H 2.835408 4.814779 5.383747 3.095015 3.787607 21 22 23 24 21 H 0.000000 22 H 2.479171 0.000000 23 H 3.404174 2.259266 0.000000 24 H 2.405581 3.402447 2.479732 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4676074 1.1029111 0.8138822 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.0865454540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000068 0.000000 0.000496 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.677678920660E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.02D-02 Max=8.20D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.56D-03 Max=2.81D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=3.29D-04 Max=5.63D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=6.47D-05 Max=7.58D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.21D-05 Max=1.55D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.64D-06 Max=3.39D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=4.36D-07 Max=3.85D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 56 RMS=6.94D-08 Max=1.07D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 4 RMS=1.41D-08 Max=1.37D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=2.44D-08 NDo= 75 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 0.002033431 -0.000225830 -0.000734238 2 6 -0.001426728 0.007108132 -0.000927689 3 6 0.006480369 0.055836904 -0.001879762 4 6 0.006490784 -0.055838541 -0.001867838 5 6 -0.001424695 -0.007105095 -0.000926830 6 6 0.002035395 0.000226574 -0.000734343 7 1 0.000920539 -0.003750452 0.006447420 8 1 0.000008927 -0.000032060 -0.000052928 9 1 -0.001597854 0.000654024 0.001056531 10 6 -0.008068101 0.001983453 0.003137745 11 6 -0.008067003 -0.001983911 0.003136370 12 1 -0.001598057 -0.000653752 0.001055490 13 1 0.000009262 0.000031932 -0.000053001 14 6 0.001696320 0.009290242 -0.005198001 15 6 0.001695401 -0.009291583 -0.005194282 16 1 0.000919492 0.003752466 0.006444481 17 1 -0.000370123 -0.000423264 -0.001665255 18 1 -0.000370401 0.000422480 -0.001664552 19 1 -0.000111992 0.004990558 0.000055357 20 1 -0.000111869 -0.004992133 0.000056263 21 1 0.000296224 -0.000266015 -0.000231534 22 1 0.000132339 -0.000087311 -0.000014093 23 1 0.000132309 0.000087367 -0.000014147 24 1 0.000296032 0.000265814 -0.000231163 ------------------------------------------------------------------- Cartesian Forces: Max 0.055838541 RMS 0.009867784 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 = 0.000005022 at pt 45 Maximum DWI gradient std dev = 0.003266833 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 1.09531 # 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 2.432766 -0.771215 0.178079 2 6 0 1.178909 -1.435916 -0.406928 3 6 0 -0.059887 -0.936719 0.310238 4 6 0 -0.060059 0.936843 0.310099 5 6 0 1.178975 1.436031 -0.406651 6 6 0 2.432499 0.771199 0.178918 7 1 0 -1.394971 -2.345438 -0.736021 8 1 0 2.576613 -1.128138 1.217204 9 1 0 1.277669 -2.536753 -0.342608 10 6 0 -1.353039 -1.425325 -0.156276 11 6 0 -1.353134 1.425204 -0.156863 12 1 0 1.277764 2.536858 -0.342238 13 1 0 2.575135 1.127078 1.218570 14 6 0 -2.487603 0.719078 0.097125 15 6 0 -2.487535 -0.719165 0.097487 16 1 0 -1.395033 2.345052 -0.737021 17 1 0 -3.462998 1.204256 0.052162 18 1 0 -3.462890 -1.204456 0.052837 19 1 0 0.028979 1.007959 1.409795 20 1 0 0.029566 -1.007642 1.409903 21 1 0 1.099148 -1.203670 -1.488080 22 1 0 3.317306 -1.129529 -0.383664 23 1 0 3.317501 1.130416 -0.381511 24 1 0 1.099644 1.203830 -1.487838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534997 0.000000 3 C 2.501635 1.515961 0.000000 4 C 3.024743 2.771129 1.873563 0.000000 5 C 2.604964 2.871947 2.771039 1.515958 0.000000 6 C 1.542414 2.605006 3.024271 2.501498 1.534996 7 H 4.238553 2.749617 2.204903 3.694554 4.586196 8 H 1.108092 2.164742 2.794702 3.469730 3.341446 9 H 2.173129 1.107128 2.185262 3.779076 3.974526 10 C 3.856420 2.544346 1.458977 2.732973 3.828987 11 C 4.389702 3.828809 2.733012 1.458970 2.544424 12 H 3.542331 3.974531 3.778992 2.185261 1.107126 13 H 2.169426 3.340753 3.468093 2.793879 2.164730 14 C 5.141747 4.282684 2.946335 2.446579 3.769829 15 C 4.921237 3.769745 2.446645 2.946219 4.282794 16 H 5.020017 4.585832 3.694508 2.204919 2.749724 17 H 6.219194 5.359904 4.028839 3.423161 4.670347 18 H 5.912880 4.670252 3.423210 4.028722 5.360058 19 H 3.234313 3.255049 2.235777 1.105584 2.192080 20 H 2.710842 2.192095 1.105575 2.235761 3.254620 21 H 2.177531 1.108689 2.156055 3.026385 2.853749 22 H 1.107409 2.160360 3.453130 4.019676 3.339923 23 H 2.170737 3.340701 4.019741 3.453073 2.160399 24 H 2.907455 2.853578 3.026473 2.156101 1.108682 6 7 8 9 10 6 C 0.000000 7 H 5.019967 0.000000 8 H 2.169398 4.590250 0.000000 9 H 3.542339 2.708206 2.470722 0.000000 10 C 4.389461 1.088334 4.173360 2.861925 0.000000 11 C 3.856357 3.815090 4.883700 4.759488 2.850528 12 H 2.173147 5.579910 4.189399 5.073611 4.759685 13 H 1.108094 5.624992 2.255217 4.188598 4.882163 14 C 4.921058 3.358458 5.505731 4.997107 2.439244 15 C 5.141454 2.129130 5.202559 4.204054 1.360198 16 H 4.238626 4.690490 5.626368 5.579508 3.815071 17 H 5.912739 4.183097 6.578319 6.051852 3.377879 18 H 6.218900 2.490065 6.151193 4.940070 2.131662 19 H 2.710723 4.228172 3.330232 4.146701 3.206777 20 H 3.233216 2.902412 2.557167 2.639552 2.130486 21 H 2.908060 2.844267 3.083370 1.766660 2.799295 22 H 2.170749 4.879359 1.763917 2.478323 4.685224 23 H 1.107406 5.866399 2.864589 4.196494 5.328836 24 H 2.177555 4.402912 3.864810 3.916019 3.834210 11 12 13 14 15 11 C 0.000000 12 H 2.862127 0.000000 13 H 4.172768 2.471189 0.000000 14 C 1.360200 4.204207 5.201483 0.000000 15 C 2.439237 4.997252 5.504187 1.438243 0.000000 16 H 1.088329 2.708595 4.590210 2.129155 3.358480 17 H 2.131674 4.940264 6.150245 1.090327 2.157112 18 H 3.377892 6.052051 6.576681 2.157111 1.090329 19 H 2.130434 2.639435 2.556104 2.853023 3.322342 20 H 3.207079 4.146262 3.327696 3.322814 2.853323 21 H 3.833641 3.916173 3.864826 4.367450 3.951337 22 H 5.328331 4.195693 2.865353 6.111095 5.839185 23 H 4.685318 2.477932 1.763910 5.839309 6.111370 24 H 2.799397 1.766661 3.083441 3.951637 4.367953 16 17 18 19 20 16 H 0.000000 17 H 2.490121 0.000000 18 H 4.183171 2.408712 0.000000 19 H 2.902490 3.751746 4.350777 0.000000 20 H 4.228395 4.351317 3.752014 2.015602 0.000000 21 H 4.402096 5.383644 4.815248 3.799243 3.095277 22 H 5.865468 7.183942 6.794645 4.312592 3.747129 23 H 4.879519 6.794755 7.184288 3.746752 4.311726 24 H 2.844209 4.815527 5.384258 3.095313 3.799023 21 22 23 24 21 H 0.000000 22 H 2.479003 0.000000 23 H 3.404930 2.259946 0.000000 24 H 2.407500 3.403202 2.479564 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4770749 1.1028446 0.8146321 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.1760927497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000060 0.000000 0.000511 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.627517992039E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.01D-02 Max=8.16D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.46D-03 Max=2.48D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.96D-04 Max=5.02D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=5.60D-05 Max=7.03D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.11D-05 Max=1.45D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.39D-06 Max=3.00D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=3.92D-07 Max=4.04D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 52 RMS=7.29D-08 Max=1.20D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.26D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-09 Max=2.01D-08 NDo= 75 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 0.002281364 -0.000248410 -0.000834299 2 6 -0.001679487 0.008105727 -0.000913548 3 6 0.005682042 0.056854612 -0.002212130 4 6 0.005692834 -0.056856768 -0.002200507 5 6 -0.001677224 -0.008102494 -0.000912616 6 6 0.002283660 0.000249267 -0.000834321 7 1 0.001121686 -0.003599178 0.006650833 8 1 0.000022411 -0.000040272 -0.000062925 9 1 -0.001774532 0.000738684 0.001170005 10 6 -0.006110674 0.002224862 0.003965247 11 6 -0.006109484 -0.002224995 0.003963894 12 1 -0.001774792 -0.000738389 0.001168900 13 1 0.000022850 0.000040122 -0.000062991 14 6 0.000452421 0.008015874 -0.005816039 15 6 0.000451337 -0.008017620 -0.005812737 16 1 0.001120626 0.003601367 0.006647998 17 1 -0.000369603 -0.000335654 -0.001493181 18 1 -0.000369871 0.000334989 -0.001492490 19 1 -0.000090598 0.004583299 -0.000189246 20 1 -0.000090580 -0.004584884 -0.000188489 21 1 0.000315948 -0.000285250 -0.000245969 22 1 0.000141967 -0.000107859 -0.000024858 23 1 0.000141922 0.000107919 -0.000024958 24 1 0.000315777 0.000285050 -0.000245575 ------------------------------------------------------------------- Cartesian Forces: Max 0.056856768 RMS 0.009984254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003900 at pt 45 Maximum DWI gradient std dev = 0.002742989 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 1.27785 # 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 2.433470 -0.771289 0.177820 2 6 0 1.178380 -1.433398 -0.407191 3 6 0 -0.058336 -0.920025 0.309524 4 6 0 -0.058505 0.920148 0.309388 5 6 0 1.178447 1.433515 -0.406915 6 6 0 2.433203 0.771274 0.178659 7 1 0 -1.390742 -2.357840 -0.712726 8 1 0 2.576720 -1.128294 1.216965 9 1 0 1.271212 -2.534054 -0.338349 10 6 0 -1.354577 -1.424604 -0.154978 11 6 0 -1.354673 1.424482 -0.155565 12 1 0 1.271306 2.534160 -0.337984 13 1 0 2.575244 1.127234 1.218331 14 6 0 -2.487623 0.721257 0.095327 15 6 0 -2.487555 -0.721345 0.095689 16 1 0 -1.390808 2.357461 -0.713737 17 1 0 -3.464278 1.203266 0.047260 18 1 0 -3.464171 -1.203468 0.047938 19 1 0 0.028738 1.023101 1.409034 20 1 0 0.029325 -1.022790 1.409145 21 1 0 1.100275 -1.204682 -1.488962 22 1 0 3.317812 -1.129944 -0.383774 23 1 0 3.318007 1.130831 -0.381622 24 1 0 1.100771 1.204840 -1.488719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534887 0.000000 3 C 2.499713 1.518782 0.000000 4 C 3.014666 2.753644 1.840174 0.000000 5 C 2.603490 2.866913 2.753555 1.518778 0.000000 6 C 1.542563 2.603532 3.014197 2.499573 1.534885 7 H 4.234952 2.747423 2.210795 3.683040 4.590057 8 H 1.108060 2.164793 2.794700 3.458934 3.339913 9 H 2.173617 1.106707 2.189184 3.757556 3.969245 10 C 3.858351 2.545498 1.466493 2.719062 3.827339 11 C 4.391194 3.827160 2.719101 1.466487 2.545575 12 H 3.541564 3.969250 3.757474 2.189183 1.106705 13 H 2.169598 3.339220 3.457303 2.793868 2.164780 14 C 5.143117 4.281897 2.939579 2.446629 3.768239 15 C 4.921964 3.768154 2.446693 2.939464 4.282009 16 H 5.020862 4.589696 3.682996 2.210810 2.747524 17 H 6.220879 5.358432 4.022137 3.427558 4.670565 18 H 5.914881 4.670470 3.427605 4.022022 5.358588 19 H 3.243218 3.264160 2.234333 1.107895 2.188136 20 H 2.712808 2.188151 1.107886 2.234320 3.263738 21 H 2.177935 1.108441 2.158231 3.015251 2.852546 22 H 1.107286 2.160973 3.452985 4.010346 3.338972 23 H 2.171047 3.339750 4.010410 3.452929 2.161012 24 H 2.908355 2.852372 3.015337 2.158277 1.108434 6 7 8 9 10 6 C 0.000000 7 H 5.020805 0.000000 8 H 2.169570 4.579984 0.000000 9 H 3.541569 2.693921 2.469720 0.000000 10 C 4.390953 1.087806 4.174341 2.856444 0.000000 11 C 3.858288 3.823309 4.884297 4.753808 2.849086 12 H 2.173636 5.581989 4.187547 5.068214 4.754005 13 H 1.108062 5.621723 2.255529 4.186739 4.882760 14 C 4.921786 3.367037 5.506949 4.991389 2.439501 15 C 5.142826 2.129472 5.202860 4.195549 1.356851 16 H 4.235023 4.715301 5.623111 5.581593 3.823289 17 H 5.914741 4.190299 6.580124 6.044924 3.376008 18 H 6.220587 2.492045 6.153425 4.933916 2.130836 19 H 2.712691 4.236456 3.340300 4.153365 3.217290 20 H 3.242127 2.881196 2.556812 2.622964 2.126763 21 H 2.908962 2.852628 3.083467 1.766454 2.802531 22 H 2.171058 4.877133 1.763969 2.482370 4.687259 23 H 1.107283 5.869649 2.865072 4.197932 5.330540 24 H 2.177959 4.416163 3.865575 3.915575 3.836871 11 12 13 14 15 11 C 0.000000 12 H 2.856646 0.000000 13 H 4.173750 2.470184 0.000000 14 C 1.356852 4.195703 5.201786 0.000000 15 C 2.439493 4.991535 5.505406 1.442602 0.000000 16 H 1.087801 2.694302 4.579946 2.129495 3.367057 17 H 2.130847 4.934110 6.152480 1.090182 2.158810 18 H 3.376021 6.045125 6.578489 2.158810 1.090184 19 H 2.126712 2.622851 2.555758 2.854647 3.331621 20 H 3.217594 4.152935 3.337771 3.332093 2.854947 21 H 3.836303 3.915730 3.865592 4.369465 3.951868 22 H 5.330036 4.197135 2.865834 6.112247 5.839446 23 H 4.687352 2.481980 1.763962 5.839570 6.112523 24 H 2.802632 1.766456 3.083539 3.952167 4.369968 16 17 18 19 20 16 H 0.000000 17 H 2.492100 0.000000 18 H 4.190370 2.406734 0.000000 19 H 2.881281 3.753405 4.360115 0.000000 20 H 4.236685 4.360655 3.753670 2.045891 0.000000 21 H 4.415352 5.384546 4.816246 3.809146 3.095003 22 H 5.868728 7.185151 6.796107 4.320622 3.747024 23 H 4.877280 6.796218 7.185500 3.746644 4.319764 24 H 2.852560 4.816524 5.385161 3.095037 3.808930 21 22 23 24 21 H 0.000000 22 H 2.478809 0.000000 23 H 3.405754 2.260776 0.000000 24 H 2.409522 3.404026 2.479370 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4872458 1.1027882 0.8154338 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.2803668409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000051 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.577610248781E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.00D-02 Max=8.14D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.39D-03 Max=2.21D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.69D-04 Max=4.52D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=4.96D-05 Max=6.46D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.03D-05 Max=1.32D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.15D-06 Max=2.76D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=3.59D-07 Max=3.85D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 44 RMS=7.00D-08 Max=1.14D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 4 RMS=1.28D-08 Max=1.01D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=1.63D-08 NDo= 75 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 0.002496798 -0.000257742 -0.000923662 2 6 -0.001919066 0.008989830 -0.000870441 3 6 0.004817383 0.056219867 -0.002514741 4 6 0.004828239 -0.056222482 -0.002503661 5 6 -0.001916650 -0.008986492 -0.000869441 6 6 0.002499420 0.000258706 -0.000923634 7 1 0.001295690 -0.003346449 0.006692898 8 1 0.000038974 -0.000049274 -0.000073477 9 1 -0.001909539 0.000813883 0.001257354 10 6 -0.004251772 0.002566845 0.004813294 11 6 -0.004250449 -0.002566645 0.004812000 12 1 -0.001909854 -0.000813573 0.001256219 13 1 0.000039525 0.000049108 -0.000073533 14 6 -0.000634535 0.006729717 -0.006393489 15 6 -0.000635769 -0.006731866 -0.006390623 16 1 0.001294657 0.003348765 0.006690233 17 1 -0.000355147 -0.000233163 -0.001302493 18 1 -0.000355413 0.000232622 -0.001301822 19 1 -0.000057844 0.004005877 -0.000398595 20 1 -0.000057922 -0.004007409 -0.000398004 21 1 0.000325320 -0.000292462 -0.000253516 22 1 0.000146417 -0.000128890 -0.000038803 23 1 0.000146360 0.000128953 -0.000038956 24 1 0.000325175 0.000292270 -0.000253108 ------------------------------------------------------------------- Cartesian Forces: Max 0.056222482 RMS 0.009858852 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 = 0.000003182 at pt 67 Maximum DWI gradient std dev = 0.002406320 at pt 71 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 1.46039 # 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 2.434253 -0.771367 0.177528 2 6 0 1.177767 -1.430565 -0.407446 3 6 0 -0.057005 -0.903287 0.308707 4 6 0 -0.057171 0.903409 0.308575 5 6 0 1.177835 1.430682 -0.407169 6 6 0 2.433987 0.771351 0.178368 7 1 0 -1.385833 -2.369547 -0.688879 8 1 0 2.576894 -1.128489 1.216681 9 1 0 1.264173 -2.531033 -0.333711 10 6 0 -1.355624 -1.423750 -0.153389 11 6 0 -1.355719 1.423629 -0.153977 12 1 0 1.264266 2.531141 -0.333350 13 1 0 2.575420 1.127428 1.218047 14 6 0 -2.487946 0.723116 0.093312 15 6 0 -2.487878 -0.723204 0.093675 16 1 0 -1.385902 2.369176 -0.689898 17 1 0 -3.465518 1.202628 0.042912 18 1 0 -3.465412 -1.202832 0.043593 19 1 0 0.028624 1.036384 1.407556 20 1 0 0.029211 -1.036078 1.407668 21 1 0 1.101448 -1.205723 -1.489886 22 1 0 3.318339 -1.130445 -0.383944 23 1 0 3.318534 1.131333 -0.381792 24 1 0 1.101943 1.205881 -1.489641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534762 0.000000 3 C 2.498194 1.521696 0.000000 4 C 3.004869 2.735908 1.806696 0.000000 5 C 2.601821 2.861247 2.735821 1.521692 0.000000 6 C 1.542718 2.601864 3.004403 2.498051 1.534760 7 H 4.230591 2.744620 2.216051 3.670490 4.592765 8 H 1.108026 2.164855 2.795095 3.448415 3.338205 9 H 2.174139 1.106315 2.192663 3.735488 3.963337 10 C 3.859828 2.546107 1.473372 2.704636 3.824997 11 C 4.392241 3.824816 2.704675 1.473366 2.546184 12 H 3.540681 3.963342 3.735409 2.192663 1.106313 13 H 2.169799 3.337512 3.446790 2.794255 2.164841 14 C 5.144765 4.280952 2.932755 2.446939 3.766840 15 C 4.923081 3.766754 2.447001 2.932642 4.281066 16 H 5.020859 4.592408 3.670449 2.216066 2.744714 17 H 6.222706 5.356923 4.015406 3.431755 4.670687 18 H 5.916938 4.670591 3.431801 4.015293 5.357082 19 H 3.250843 3.271177 2.230947 1.110316 2.183892 20 H 2.714322 2.183905 1.110308 2.230937 3.270761 21 H 2.178372 1.108176 2.160652 3.004213 2.851095 22 H 1.107157 2.161636 3.453159 4.001276 3.337914 23 H 2.171419 3.338691 4.001341 3.453106 2.161676 24 H 2.909297 2.850919 3.004297 2.160698 1.108170 6 7 8 9 10 6 C 0.000000 7 H 5.020795 0.000000 8 H 2.169772 4.568872 0.000000 9 H 3.540682 2.678572 2.468620 0.000000 10 C 4.392001 1.087288 4.174802 2.849899 0.000000 11 C 3.859765 3.830823 4.884409 4.747155 2.847378 12 H 2.174158 5.582666 4.185508 5.062174 4.747353 13 H 1.108029 5.617537 2.255917 4.184694 4.882873 14 C 4.922904 3.375061 5.508448 4.985000 2.439681 15 C 5.144475 2.130103 5.203587 4.186740 1.354181 16 H 4.230660 4.738724 5.618938 5.582277 3.830803 17 H 5.916799 4.197743 6.581990 6.037553 3.374618 18 H 6.222417 2.494472 6.155578 4.927013 2.130449 19 H 2.714206 4.242180 3.349148 4.157530 3.225670 20 H 3.249758 2.859370 2.556503 2.606228 2.122488 21 H 2.909906 2.860536 3.083572 1.766258 2.805523 22 H 2.171429 4.874175 1.764014 2.486718 4.688828 23 H 1.107154 5.872097 2.865649 4.199481 5.331826 24 H 2.178396 4.428762 3.866386 3.914973 3.839292 11 12 13 14 15 11 C 0.000000 12 H 2.850101 0.000000 13 H 4.174211 2.469082 0.000000 14 C 1.354182 4.186894 5.202516 0.000000 15 C 2.439673 4.985147 5.506908 1.446320 0.000000 16 H 1.087283 2.678945 4.568836 2.130126 3.375079 17 H 2.130460 4.927208 6.154635 1.090009 2.160367 18 H 3.374631 6.037755 6.580358 2.160367 1.090011 19 H 2.122439 2.606119 2.555459 2.856308 3.339943 20 H 3.225976 4.157109 3.346625 3.340415 2.856607 21 H 3.838725 3.915129 3.866405 4.371576 3.952689 22 H 5.331322 4.198689 2.866408 6.113624 5.840045 23 H 4.688920 2.486327 1.764007 5.840169 6.113902 24 H 2.805622 1.766259 3.083645 3.952987 4.372079 16 17 18 19 20 16 H 0.000000 17 H 2.494525 0.000000 18 H 4.197811 2.405459 0.000000 19 H 2.859463 3.754853 4.368383 0.000000 20 H 4.242415 4.368923 3.755116 2.072463 0.000000 21 H 4.427956 5.385796 4.817445 3.817481 3.094236 22 H 5.871187 7.186526 6.797596 4.327453 3.746618 23 H 4.874310 6.797707 7.186877 3.746236 4.326602 24 H 2.860458 4.817721 5.386412 3.094267 3.817268 21 22 23 24 21 H 0.000000 22 H 2.478584 0.000000 23 H 3.406636 2.261780 0.000000 24 H 2.411604 3.404907 2.479145 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4981413 1.1027430 0.8162895 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.4000669122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000041 0.000000 0.000543 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.529034404701E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0015 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.99D-03 Max=8.13D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.33D-03 Max=2.05D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.46D-04 Max=4.10D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=4.51D-05 Max=5.89D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=9.55D-06 Max=1.19D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.95D-06 Max=2.55D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=3.28D-07 Max=3.42D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 44 RMS=6.34D-08 Max=9.91D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 2 RMS=1.07D-08 Max=8.57D-08 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.33D-08 NDo= 75 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 0.002679064 -0.000252439 -0.001002121 2 6 -0.002130972 0.009731931 -0.000810379 3 6 0.003968987 0.054132851 -0.002772397 4 6 0.003979625 -0.054135845 -0.002762041 5 6 -0.002128466 -0.009728573 -0.000809306 6 6 0.002682003 0.000253505 -0.001002074 7 1 0.001433001 -0.003029181 0.006605800 8 1 0.000058138 -0.000058722 -0.000084466 9 1 -0.001998291 0.000877835 0.001315314 10 6 -0.002618765 0.002972954 0.005646598 11 6 -0.002617306 -0.002972418 0.005645362 12 1 -0.001998658 -0.000877518 0.001314184 13 1 0.000058806 0.000058546 -0.000084511 14 6 -0.001522877 0.005533780 -0.006924717 15 6 -0.001524267 -0.005536310 -0.006922258 16 1 0.001432023 0.003031561 0.006603354 17 1 -0.000330384 -0.000125246 -0.001114486 18 1 -0.000330640 0.000124830 -0.001113846 19 1 -0.000015462 0.003334200 -0.000553873 20 1 -0.000015616 -0.003335630 -0.000553456 21 1 0.000324289 -0.000286216 -0.000254469 22 1 0.000145830 -0.000149540 -0.000055972 23 1 0.000145766 0.000149606 -0.000056184 24 1 0.000324173 0.000286041 -0.000254056 ------------------------------------------------------------------- Cartesian Forces: Max 0.054135845 RMS 0.009523391 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 = 0.000002748 at pt 33 Maximum DWI gradient std dev = 0.002203482 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 1.64293 # 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 2.435126 -0.771443 0.177200 2 6 0 1.177065 -1.427384 -0.407693 3 6 0 -0.055870 -0.886609 0.307781 4 6 0 -0.056033 0.886730 0.307652 5 6 0 1.177133 1.427503 -0.407416 6 6 0 2.434861 0.771428 0.178039 7 1 0 -1.380247 -2.380551 -0.664411 8 1 0 2.577154 -1.128728 1.216342 9 1 0 1.256553 -2.527654 -0.328691 10 6 0 -1.356243 -1.422723 -0.151465 11 6 0 -1.356337 1.422602 -0.152053 12 1 0 1.256645 2.527763 -0.328334 13 1 0 2.575682 1.127667 1.217707 14 6 0 -2.488536 0.724702 0.091040 15 6 0 -2.488469 -0.724791 0.091404 16 1 0 -1.380320 2.380189 -0.665439 17 1 0 -3.466709 1.202363 0.039037 18 1 0 -3.466604 -1.202568 0.039719 19 1 0 0.028677 1.047691 1.405500 20 1 0 0.029263 -1.047390 1.405614 21 1 0 1.102655 -1.206763 -1.490848 22 1 0 3.318880 -1.131047 -0.384193 23 1 0 3.319075 1.131935 -0.382042 24 1 0 1.103150 1.206920 -1.490602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534627 0.000000 3 C 2.497074 1.524621 0.000000 4 C 2.995402 2.717973 1.773339 0.000000 5 C 2.599940 2.854887 2.717888 1.524617 0.000000 6 C 1.542871 2.599983 2.994939 2.496928 1.534624 7 H 4.225472 2.741218 2.220584 3.656990 4.594292 8 H 1.107989 2.164933 2.795875 3.438236 3.336310 9 H 2.174681 1.105962 2.195582 3.712928 3.956738 10 C 3.860915 2.546236 1.479626 2.689778 3.821949 11 C 4.392885 3.821766 2.689817 1.479621 2.546312 12 H 3.539653 3.956744 3.712852 2.195584 1.105960 13 H 2.170030 3.335618 3.436618 2.795027 2.164917 14 C 5.146681 4.279818 2.925947 2.447498 3.765571 15 C 4.924564 3.765485 2.447559 2.925835 4.279934 16 H 5.020006 4.593938 3.656952 2.220600 2.741305 17 H 6.224682 5.355350 4.008722 3.435767 4.670683 18 H 5.919054 4.670587 3.435811 4.008610 5.355512 19 H 3.257142 3.276044 2.225680 1.112814 2.179421 20 H 2.715388 2.179433 1.112805 2.225672 3.275634 21 H 2.178846 1.107897 2.163272 2.993305 2.849338 22 H 1.107022 2.162346 3.453624 3.992507 3.336735 23 H 2.171858 3.337512 3.992572 3.453571 2.162387 24 H 2.910265 2.849161 2.993388 2.163317 1.107891 6 7 8 9 10 6 C 0.000000 7 H 5.019935 0.000000 8 H 2.170003 4.556898 0.000000 9 H 3.539651 2.662154 2.467409 0.000000 10 C 4.392646 1.086795 4.174798 2.842356 0.000000 11 C 3.860852 3.837584 4.884071 4.739506 2.845325 12 H 2.174700 5.581907 4.183264 5.055417 4.739705 13 H 1.107992 5.612427 2.256396 4.182442 4.882536 14 C 4.924388 3.382544 5.510238 4.977920 2.439740 15 C 5.146393 2.130951 5.204728 4.177558 1.352047 16 H 4.225539 4.760740 5.613840 5.581525 3.837563 17 H 5.918916 4.205405 6.583944 6.029715 3.373638 18 H 6.224395 2.497264 6.157671 4.919329 2.130410 19 H 2.715273 4.245285 3.356683 4.159110 3.231886 20 H 3.256063 2.837083 2.556206 2.589448 2.117781 21 H 2.910876 2.868027 3.083685 1.766082 2.808338 22 H 2.171867 4.870480 1.764051 2.491342 4.689990 23 H 1.107019 5.873748 2.866335 4.201123 5.332733 24 H 2.178869 4.440698 3.867232 3.914156 3.841474 11 12 13 14 15 11 C 0.000000 12 H 2.842557 0.000000 13 H 4.174208 2.467868 0.000000 14 C 1.352048 4.177713 5.203660 0.000000 15 C 2.439732 4.978069 5.508702 1.449493 0.000000 16 H 1.086790 2.662518 4.556864 2.130972 3.382559 17 H 2.130421 4.919525 6.156731 1.089810 2.161855 18 H 3.373651 6.029919 6.582316 2.161856 1.089812 19 H 2.117733 2.589344 2.555171 2.858057 3.347322 20 H 3.232193 4.158697 3.354167 3.347794 2.858355 21 H 3.840908 3.914311 3.867253 4.373737 3.953731 22 H 5.332229 4.200336 2.867092 6.115205 5.840937 23 H 4.690081 2.490951 1.764044 5.841061 6.115485 24 H 2.808435 1.766084 3.083759 3.954027 4.374240 16 17 18 19 20 16 H 0.000000 17 H 2.497315 0.000000 18 H 4.205471 2.404931 0.000000 19 H 2.837184 3.756177 4.375616 0.000000 20 H 4.245525 4.376156 3.756439 2.095081 0.000000 21 H 4.439897 5.387349 4.818795 3.824242 3.093067 22 H 5.872849 7.188056 6.799089 4.333052 3.745930 23 H 4.870602 6.799201 7.188409 3.745547 4.332209 24 H 2.867939 4.819069 5.387965 3.093097 3.824031 21 22 23 24 21 H 0.000000 22 H 2.478321 0.000000 23 H 3.407562 2.262983 0.000000 24 H 2.413683 3.405832 2.478881 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5097745 1.1027063 0.8171983 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.5355167595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000029 0.000000 0.000562 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482705312367E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.95D-03 Max=8.11D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.28D-03 Max=1.94D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.27D-04 Max=3.76D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=4.15D-05 Max=5.34D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=8.88D-06 Max=1.06D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.77D-06 Max=2.36D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.97D-07 Max=2.93D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 40 RMS=5.60D-08 Max=8.37D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=8.98D-09 Max=8.11D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002826721 -0.000231699 -0.001069944 2 6 -0.002298892 0.010299871 -0.000745162 3 6 0.003181521 0.050720814 -0.002965685 4 6 0.003191670 -0.050724097 -0.002956206 5 6 -0.002296357 -0.010296562 -0.000743997 6 6 0.002829961 0.000232856 -0.001069909 7 1 0.001525329 -0.002674326 0.006412036 8 1 0.000079459 -0.000068240 -0.000095737 9 1 -0.002035866 0.000927869 0.001339898 10 6 -0.001262603 0.003388896 0.006434967 11 6 -0.001261004 -0.003388055 0.006433777 12 1 -0.002036276 -0.000927551 0.001338808 13 1 0.000080251 0.000068058 -0.000095771 14 6 -0.002212743 0.004465592 -0.007399600 15 6 -0.002214269 -0.004468466 -0.007397513 16 1 0.001524430 0.002676724 0.006409831 17 1 -0.000298573 -0.000019282 -0.000943154 18 1 -0.000298824 0.000018981 -0.000942552 19 1 0.000034557 0.002630192 -0.000646600 20 1 0.000034358 -0.002631487 -0.000646346 21 1 0.000313132 -0.000265302 -0.000249322 22 1 0.000140521 -0.000168848 -0.000076311 23 1 0.000140452 0.000168916 -0.000076592 24 1 0.000313044 0.000265148 -0.000248912 ------------------------------------------------------------------- Cartesian Forces: Max 0.050724097 RMS 0.008995137 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 = 0.000002547 at pt 29 Maximum DWI gradient std dev = 0.002111750 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 1.82547 # 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 2.436106 -0.771515 0.176827 2 6 0 1.176265 -1.423821 -0.407936 3 6 0 -0.054909 -0.870118 0.306741 4 6 0 -0.055069 0.870239 0.306615 5 6 0 1.176334 1.423940 -0.407658 6 6 0 2.435842 0.771501 0.177666 7 1 0 -1.373997 -2.390869 -0.639186 8 1 0 2.577522 -1.129023 1.215932 9 1 0 1.248357 -2.523873 -0.323292 10 6 0 -1.356492 -1.421489 -0.149149 11 6 0 -1.356586 1.421369 -0.149737 12 1 0 1.248447 2.523983 -0.322939 13 1 0 2.576054 1.127961 1.217298 14 6 0 -2.489374 0.726058 0.088457 15 6 0 -2.489307 -0.726148 0.088822 16 1 0 -1.374073 2.390517 -0.640223 17 1 0 -3.467846 1.202493 0.035530 18 1 0 -3.467742 -1.202700 0.036215 19 1 0 0.028944 1.056964 1.403019 20 1 0 0.029530 -1.056668 1.403134 21 1 0 1.103882 -1.207760 -1.491848 22 1 0 3.319430 -1.131765 -0.384549 23 1 0 3.319624 1.132654 -0.382399 24 1 0 1.104377 1.207917 -1.491600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534487 0.000000 3 C 2.496349 1.527462 0.000000 4 C 2.986327 2.699903 1.740357 0.000000 5 C 2.597821 2.847761 2.699821 1.527457 0.000000 6 C 1.543016 2.597864 2.985869 2.496200 1.534484 7 H 4.219605 2.737242 2.224288 3.642655 4.594624 8 H 1.107949 2.165035 2.797026 3.428475 3.334216 9 H 2.175230 1.105657 2.197806 3.689946 3.949372 10 C 3.861674 2.545944 1.485249 2.674592 3.818181 11 C 4.393165 3.817997 2.674631 1.485244 2.546019 12 H 3.538447 3.949378 3.689873 2.197809 1.105655 13 H 2.170294 3.333524 3.426865 2.796170 2.165017 14 C 5.148872 4.278468 2.919254 2.448310 3.764384 15 C 4.926408 3.764297 2.448369 2.919144 4.278586 16 H 5.018315 4.594274 3.642620 2.224303 2.737322 17 H 6.226822 5.353685 4.002176 3.439611 4.670531 18 H 5.921242 4.670435 3.439654 4.002065 5.353849 19 H 3.262102 3.278749 2.218672 1.115359 2.174793 20 H 2.716017 2.174805 1.115350 2.218666 3.278345 21 H 2.179359 1.107605 2.166039 2.982569 2.847203 22 H 1.106880 2.163099 3.454346 3.984089 3.335419 23 H 2.172371 3.336196 3.984154 3.454295 2.163141 24 H 2.911237 2.847023 2.982651 2.166084 1.107598 6 7 8 9 10 6 C 0.000000 7 H 5.018237 0.000000 8 H 2.170268 4.544031 0.000000 9 H 3.538441 2.644659 2.466069 0.000000 10 C 4.392927 1.086343 4.174380 2.833869 0.000000 11 C 3.861610 3.843569 4.883314 4.730833 2.842858 12 H 2.175249 5.579695 4.180792 5.047857 4.731032 13 H 1.107952 5.606389 2.256985 4.179963 4.881781 14 C 4.926233 3.389508 5.512346 4.970133 2.439639 15 C 5.148586 2.131950 5.206289 4.167948 1.350334 16 H 4.219669 4.781387 5.607814 5.579321 3.843547 17 H 5.921105 4.213276 6.586030 6.021389 3.373011 18 H 6.226538 2.500336 6.159738 4.910838 2.130635 19 H 2.715904 4.245751 3.362855 4.158066 3.235953 20 H 3.261029 2.814436 2.555884 2.572698 2.112754 21 H 2.911849 2.875181 3.083811 1.765942 2.811043 22 H 2.172379 4.866049 1.764079 2.496209 4.690799 23 H 1.106876 5.874626 2.867152 4.202836 5.333302 24 H 2.179382 4.451989 3.868097 3.913046 3.843413 11 12 13 14 15 11 C 0.000000 12 H 2.834070 0.000000 13 H 4.173791 2.466526 0.000000 14 C 1.350334 4.168104 5.205225 0.000000 15 C 2.439630 4.970282 5.510813 1.452206 0.000000 16 H 1.086338 2.645013 4.544000 2.131970 3.389521 17 H 2.130645 4.911034 6.158803 1.089587 2.163339 18 H 3.373024 6.021594 6.584406 2.163339 1.089588 19 H 2.112708 2.572598 2.554858 2.859983 3.353833 20 H 3.236262 4.157662 3.360346 3.354305 2.860280 21 H 3.842848 3.913202 3.868120 4.375900 3.954931 22 H 5.332799 4.202054 2.867906 6.116980 5.842091 23 H 4.690888 2.495818 1.764072 5.842216 6.117261 24 H 2.811137 1.765943 3.083886 3.955226 4.376403 16 17 18 19 20 16 H 0.000000 17 H 2.500385 0.000000 18 H 4.213339 2.405193 0.000000 19 H 2.814544 3.757492 4.381900 0.000000 20 H 4.245997 4.382441 3.757752 2.113633 0.000000 21 H 4.451193 5.389146 4.820243 3.829455 3.091599 22 H 5.873739 7.189738 6.800571 4.337422 3.744982 23 H 4.866157 6.800683 7.190093 3.744598 4.336586 24 H 2.875082 4.820516 5.389764 3.091627 3.829246 21 22 23 24 21 H 0.000000 22 H 2.478011 0.000000 23 H 3.408508 2.264420 0.000000 24 H 2.415676 3.406778 2.478571 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5221519 1.1026713 0.8181557 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.6866486052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000017 0.000000 0.000585 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.439441776718E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.91D-03 Max=8.09D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.24D-03 Max=1.86D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.12D-04 Max=3.46D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.86D-05 Max=4.82D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=8.29D-06 Max=9.42D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.62D-06 Max=2.20D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.68D-07 Max=2.47D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 38 RMS=4.96D-08 Max=7.00D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=7.57D-09 Max=7.83D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002937146 -0.000195239 -0.001127872 2 6 -0.002404866 0.010656581 -0.000686557 3 6 0.002478106 0.046073773 -0.003068870 4 6 0.002487500 -0.046077239 -0.003060402 5 6 -0.002402357 -0.010653389 -0.000685273 6 6 0.002940668 0.000196475 -0.001127882 7 1 0.001564685 -0.002301925 0.006126501 8 1 0.000102504 -0.000077412 -0.000107155 9 1 -0.002016508 0.000960389 0.001326109 10 6 -0.000197676 0.003751509 0.007151879 11 6 -0.000195959 -0.003750389 0.007150692 12 1 -0.002016950 -0.000960080 0.001325092 13 1 0.000103422 0.000077231 -0.000107177 14 6 -0.002721399 0.003529572 -0.007806468 15 6 -0.002723053 -0.003532745 -0.007804704 16 1 0.001563883 0.002304285 0.006124549 17 1 -0.000262697 0.000078934 -0.000797843 18 1 -0.000262942 -0.000079136 -0.000797286 19 1 0.000090113 0.001943914 -0.000675464 20 1 0.000089899 -0.001945053 -0.000675358 21 1 0.000292363 -0.000228653 -0.000238632 22 1 0.000130944 -0.000185697 -0.000099645 23 1 0.000130872 0.000185766 -0.000100004 24 1 0.000292304 0.000228528 -0.000238231 ------------------------------------------------------------------- Cartesian Forces: Max 0.046077239 RMS 0.008285780 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= -0.0000012986 Current lowest Hessian eigenvalue = 0.0000086437 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002446 at pt 29 Maximum DWI gradient std dev = 0.002134153 at pt 71 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 2.00801 # 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 2.437214 -0.771578 0.176397 2 6 0 1.175363 -1.419825 -0.408183 3 6 0 -0.054100 -0.853978 0.305588 4 6 0 -0.054256 0.854097 0.305465 5 6 0 1.175433 1.419946 -0.407905 6 6 0 2.436951 0.771564 0.177237 7 1 0 -1.367100 -2.400546 -0.612981 8 1 0 2.578031 -1.129386 1.215433 9 1 0 1.239595 -2.519638 -0.317530 10 6 0 -1.356421 -1.420021 -0.146358 11 6 0 -1.356515 1.419901 -0.146947 12 1 0 1.239683 2.519749 -0.317182 13 1 0 2.576567 1.128323 1.216798 14 6 0 -2.490453 0.727217 0.085487 15 6 0 -2.490387 -0.727309 0.085853 16 1 0 -1.367179 2.400204 -0.614026 17 1 0 -3.468928 1.203045 0.032257 18 1 0 -3.468825 -1.203252 0.032944 19 1 0 0.029490 1.064198 1.400269 20 1 0 0.030075 -1.063906 1.400384 21 1 0 1.105116 -1.208652 -1.492889 22 1 0 3.319982 -1.132619 -0.385048 23 1 0 3.320176 1.133508 -0.382900 24 1 0 1.105610 1.208809 -1.492639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534349 0.000000 3 C 2.496021 1.530108 0.000000 4 C 2.977734 2.681786 1.708075 0.000000 5 C 2.595434 2.839771 2.681707 1.530104 0.000000 6 C 1.543142 2.595478 2.977280 2.495870 1.534346 7 H 4.213010 2.732741 2.227018 3.627644 4.593766 8 H 1.107904 2.165170 2.798532 3.419237 3.331906 9 H 2.175768 1.105410 2.199169 3.666641 3.941142 10 C 3.862165 2.545286 1.490202 2.659209 3.813674 11 C 4.393120 3.813488 2.659248 1.490197 2.545360 12 H 3.537023 3.941150 3.666572 2.199173 1.105407 13 H 2.170594 3.331216 3.417635 2.797670 2.165152 14 C 5.151364 4.276881 2.912806 2.449397 3.763248 15 C 4.928632 3.763160 2.449454 2.912698 4.277001 16 H 5.015812 4.593421 3.627612 2.227034 2.732814 17 H 6.229158 5.351903 3.995885 3.443311 4.670212 18 H 5.923530 4.670115 3.443352 3.995776 5.352069 19 H 3.265741 3.279313 2.210138 1.117923 2.170077 20 H 2.716232 2.170087 1.117915 2.210135 3.278914 21 H 2.179917 1.107301 2.168893 2.972063 2.844585 22 H 1.106730 2.163888 3.455293 3.976095 3.333947 23 H 2.172968 3.334722 3.976161 3.455244 2.163930 24 H 2.912178 2.844403 2.972144 2.168937 1.107295 6 7 8 9 10 6 C 0.000000 7 H 5.015728 0.000000 8 H 2.170568 4.530232 0.000000 9 H 3.537013 2.626087 2.464586 0.000000 10 C 4.392884 1.085947 4.173590 2.824492 0.000000 11 C 3.862100 3.848781 4.882171 4.721107 2.839923 12 H 2.175788 5.576030 4.178070 5.039386 4.721305 13 H 1.107907 5.599421 2.257710 4.177233 4.880640 14 C 4.928458 3.395981 5.514824 4.961628 2.439347 15 C 5.151081 2.133042 5.208309 4.157876 1.348945 16 H 4.213072 4.800751 5.600858 5.575664 3.848760 17 H 5.923394 4.221360 6.588311 6.012562 3.372694 18 H 6.228876 2.503594 6.161834 4.901522 2.131053 19 H 2.716120 4.243594 3.367645 4.154403 3.237924 20 H 3.264673 2.791477 2.555499 2.556036 2.107511 21 H 2.912793 2.882134 3.083954 1.765853 2.813714 22 H 2.172975 4.860898 1.764098 2.501277 4.691302 23 H 1.106727 5.874779 2.868124 4.204588 5.333575 24 H 2.179940 4.462683 3.868957 3.911540 3.845103 11 12 13 14 15 11 C 0.000000 12 H 2.824692 0.000000 13 H 4.173003 2.465039 0.000000 14 C 1.348946 4.158032 5.207249 0.000000 15 C 2.439339 4.961778 5.513296 1.454526 0.000000 16 H 1.085942 2.626430 4.530202 2.133061 3.395992 17 H 2.131063 4.901717 6.160903 1.089338 2.164873 18 H 3.372706 6.012767 6.586692 2.164874 1.089339 19 H 2.107466 2.555940 2.554481 2.862224 3.359608 20 H 3.238235 4.154006 3.365144 3.360080 2.862520 21 H 3.844539 3.911697 3.868983 4.378011 3.956231 22 H 5.333073 4.203813 2.868874 6.118950 5.843493 23 H 4.691389 2.500886 1.764091 5.843618 6.119233 24 H 2.813806 1.765854 3.084031 3.956524 4.378514 16 17 18 19 20 16 H 0.000000 17 H 2.503641 0.000000 18 H 4.221419 2.406297 0.000000 19 H 2.791592 3.758944 4.387381 0.000000 20 H 4.243846 4.387922 3.759203 2.128104 0.000000 21 H 4.461893 5.391125 4.821735 3.833169 3.089934 22 H 5.873904 7.191576 6.802029 4.340587 3.743792 23 H 4.860991 6.802140 7.191933 3.743408 4.339758 24 H 2.882025 4.822005 5.391743 3.089962 3.832961 21 22 23 24 21 H 0.000000 22 H 2.477645 0.000000 23 H 3.409440 2.266129 0.000000 24 H 2.417461 3.407710 2.478203 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5352708 1.1026247 0.8191525 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.8528859354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000002 0.000000 0.000612 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399993275768E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.88D-03 Max=8.07D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.21D-03 Max=1.80D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.00D-04 Max=3.22D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.64D-05 Max=4.35D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.78D-06 Max=8.36D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.50D-06 Max=2.07D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.43D-07 Max=2.07D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 38 RMS=4.49D-08 Max=5.88D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=6.47D-09 Max=7.58D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003006063 -0.000143293 -0.001177199 2 6 -0.002429016 0.010758133 -0.000646547 3 6 0.001870520 0.040283994 -0.003048228 4 6 0.001878901 -0.040287525 -0.003040882 5 6 -0.002426584 -0.010755120 -0.000645105 6 6 0.003009837 0.000144593 -0.001177287 7 1 0.001542689 -0.001927339 0.005758173 8 1 0.000126792 -0.000085765 -0.000118588 9 1 -0.001933457 0.000970708 0.001267656 10 6 0.000574832 0.003992289 0.007772191 11 6 0.000576633 -0.003990927 0.007770941 12 1 -0.001933915 -0.000970415 0.001266748 13 1 0.000127837 0.000085591 -0.000118599 14 6 -0.003069421 0.002715595 -0.008132914 15 6 -0.003071183 -0.002719015 -0.008131425 16 1 0.001541999 0.001929608 0.005756474 17 1 -0.000225343 0.000164494 -0.000685129 18 1 -0.000225581 -0.000164614 -0.000684624 19 1 0.000149027 0.001315612 -0.000644160 20 1 0.000148830 -0.001316584 -0.000644181 21 1 0.000262612 -0.000175244 -0.000223014 22 1 0.000117709 -0.000198717 -0.000125612 23 1 0.000117637 0.000198786 -0.000126060 24 1 0.000262581 0.000175156 -0.000222628 ------------------------------------------------------------------- Cartesian Forces: Max 0.040287525 RMS 0.007409276 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 = 0.000002380 at pt 19 Maximum DWI gradient std dev = 0.002298029 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 = 0.18252 NET REACTION COORDINATE UP TO THIS POINT = 2.19053 # 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 2.438483 -0.771623 0.175894 2 6 0 1.174356 -1.415337 -0.408452 3 6 0 -0.053421 -0.838415 0.304333 4 6 0 -0.053574 0.838532 0.304213 5 6 0 1.174428 1.415459 -0.408173 6 6 0 2.438222 0.771610 0.176733 7 1 0 -1.359600 -2.409649 -0.585467 8 1 0 2.578729 -1.129834 1.214812 9 1 0 1.230304 -2.514884 -0.311451 10 6 0 -1.356077 -1.418301 -0.142973 11 6 0 -1.356170 1.418182 -0.143562 12 1 0 1.230389 2.514997 -0.311107 13 1 0 2.577271 1.128770 1.216178 14 6 0 -2.491789 0.728204 0.082019 15 6 0 -2.491723 -0.728297 0.082385 16 1 0 -1.359683 2.409318 -0.586520 17 1 0 -3.469962 1.204053 0.029035 18 1 0 -3.469860 -1.204261 0.029724 19 1 0 0.030402 1.069419 1.397420 20 1 0 0.030986 -1.069132 1.397535 21 1 0 1.106337 -1.209346 -1.493978 22 1 0 3.320531 -1.133635 -0.385748 23 1 0 3.320725 1.134525 -0.383603 24 1 0 1.106831 1.209502 -1.493726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534224 0.000000 3 C 2.496105 1.532428 0.000000 4 C 2.969749 2.663762 1.676947 0.000000 5 C 2.592740 2.830796 2.663686 1.532424 0.000000 6 C 1.543233 2.592785 2.969300 2.495951 1.534221 7 H 4.205738 2.727806 2.228593 3.612190 4.591752 8 H 1.107852 2.165355 2.800377 3.410670 3.329363 9 H 2.176272 1.105235 2.199474 3.643184 3.931930 10 C 3.862454 2.544323 1.494411 2.643821 3.808409 11 C 4.392799 3.808222 2.643860 1.494407 2.544395 12 H 3.535326 3.931939 3.643117 2.199480 1.105232 13 H 2.170932 3.328674 3.409078 2.799511 2.165335 14 C 5.154209 4.275038 2.906778 2.450803 3.762147 15 C 4.931283 3.762059 2.450858 2.906671 4.275161 16 H 5.012557 4.591410 3.612161 2.228608 2.727871 17 H 6.231740 5.349981 3.990015 3.446888 4.669711 18 H 5.925965 4.669614 3.446928 3.989908 5.350149 19 H 3.268090 3.277776 2.200386 1.120475 2.165342 20 H 2.716056 2.165351 1.120467 2.200384 3.277382 21 H 2.180524 1.106989 2.171761 2.961872 2.841339 22 H 1.106573 2.164703 3.456431 3.968637 3.332289 23 H 2.173658 3.333063 3.968703 3.456384 2.164745 24 H 2.913036 2.841154 2.961952 2.171806 1.106983 6 7 8 9 10 6 C 0.000000 7 H 5.012465 0.000000 8 H 2.170907 4.515459 0.000000 9 H 3.535312 2.606485 2.462944 0.000000 10 C 4.392564 1.085626 4.172468 2.814293 0.000000 11 C 3.862389 3.853256 4.880675 4.710312 2.836483 12 H 2.176292 5.570948 4.175074 5.029881 4.710511 13 H 1.107855 5.591537 2.258604 4.174229 4.879148 14 C 4.931111 3.401986 5.517760 4.952415 2.438841 15 C 5.153928 2.134168 5.210865 4.147347 1.347807 16 H 4.205796 4.818968 5.592985 5.570589 3.853235 17 H 5.925830 4.229667 6.590885 6.003243 3.372661 18 H 6.231461 2.506914 6.164041 4.891388 2.131600 19 H 2.715946 4.238852 3.371057 4.148161 3.237883 20 H 3.267028 2.768215 2.555008 2.539527 2.102148 21 H 2.913653 2.889112 3.084121 1.765833 2.816444 22 H 2.173664 4.855073 1.764108 2.506476 4.691550 23 H 1.106569 5.874297 2.869287 4.206335 5.333601 24 H 2.180546 4.472860 3.869774 3.909485 3.846531 11 12 13 14 15 11 C 0.000000 12 H 2.814491 0.000000 13 H 4.171883 2.463395 0.000000 14 C 1.347808 4.147503 5.209811 0.000000 15 C 2.438833 4.952566 5.516238 1.456501 0.000000 16 H 1.085622 2.606817 4.515432 2.134187 3.401996 17 H 2.131610 4.891582 6.163116 1.089065 2.166512 18 H 3.372673 6.003448 6.589271 2.166513 1.089067 19 H 2.102105 2.539435 2.553999 2.864988 3.364851 20 H 3.238196 4.147771 3.368565 3.365322 2.865284 21 H 3.845967 3.909642 3.869803 4.379997 3.957571 22 H 5.333100 4.205566 2.870031 6.121137 5.845148 23 H 4.691633 2.506085 1.764101 5.845273 6.121422 24 H 2.816534 1.765835 3.084199 3.957864 4.380501 16 17 18 19 20 16 H 0.000000 17 H 2.506960 0.000000 18 H 4.229723 2.408314 0.000000 19 H 2.768336 3.760739 4.392272 0.000000 20 H 4.239110 4.392813 3.760996 2.138551 0.000000 21 H 4.472076 5.393197 4.823202 3.835438 3.088185 22 H 5.873435 7.193583 6.803457 4.342590 3.742375 23 H 4.855151 6.803568 7.193942 3.741992 4.341767 24 H 2.888992 4.823471 5.393817 3.088211 3.835232 21 22 23 24 21 H 0.000000 22 H 2.477209 0.000000 23 H 3.410304 2.268161 0.000000 24 H 2.418848 3.408574 2.477765 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5491062 1.1025440 0.8201716 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.0327741432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000014 0.000000 0.000644 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.365027417198E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.85D-03 Max=8.05D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.18D-03 Max=1.75D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.90D-04 Max=3.02D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.47D-05 Max=3.94D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.34D-06 Max=7.40D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.40D-06 Max=1.96D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.22D-07 Max=1.75D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 38 RMS=4.12D-08 Max=4.99D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=7.21D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003026849 -0.000077002 -0.001219996 2 6 -0.002349511 0.010551892 -0.000637395 3 6 0.001365453 0.033499935 -0.002861004 4 6 0.001372577 -0.033503403 -0.002854880 5 6 -0.002347202 -0.010549114 -0.000635750 6 6 0.003030833 0.000078344 -0.001220198 7 1 0.001450543 -0.001563077 0.005311554 8 1 0.000151693 -0.000092708 -0.000129904 9 1 -0.001779182 0.000952910 0.001156845 10 6 0.001054313 0.004038177 0.008269227 11 6 0.001056159 -0.004036623 0.008267834 12 1 -0.001779634 -0.000952640 0.001156087 13 1 0.000152861 0.000092551 -0.000129911 14 6 -0.003272935 0.002009752 -0.008365075 15 6 -0.003274768 -0.002013358 -0.008363822 16 1 0.001449974 0.001565211 0.005310089 17 1 -0.000188890 0.000232643 -0.000610120 18 1 -0.000189127 -0.000232705 -0.000609668 19 1 0.000208938 0.000777645 -0.000560133 20 1 0.000208789 -0.000778447 -0.000560253 21 1 0.000224491 -0.000104111 -0.000203119 22 1 0.000101680 -0.000206122 -0.000153555 23 1 0.000101610 0.000206185 -0.000154099 24 1 0.000224487 0.000104065 -0.000202754 ------------------------------------------------------------------- Cartesian Forces: Max 0.033503403 RMS 0.006391477 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 = 0.000002283 at pt 19 Maximum DWI gradient std dev = 0.002649773 at pt 36 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 = 0.18250 NET REACTION COORDINATE UP TO THIS POINT = 2.37303 # 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 2.439961 -0.771640 0.175285 2 6 0 1.173251 -1.410288 -0.408771 3 6 0 -0.052849 -0.823767 0.303016 4 6 0 -0.052998 0.823883 0.302898 5 6 0 1.173323 1.410411 -0.408492 6 6 0 2.439701 0.771627 0.176125 7 1 0 -1.351610 -2.418272 -0.556203 8 1 0 2.579690 -1.130391 1.214022 9 1 0 1.220591 -2.509551 -0.305180 10 6 0 -1.355512 -1.416332 -0.138812 11 6 0 -1.355603 1.416214 -0.139402 12 1 0 1.220673 2.509666 -0.304839 13 1 0 2.578238 1.129326 1.215388 14 6 0 -2.493416 0.729031 0.077883 15 6 0 -2.493352 -0.729126 0.078250 16 1 0 -1.351696 2.417952 -0.557264 17 1 0 -3.470967 1.205565 0.025586 18 1 0 -3.470866 -1.205773 0.026278 19 1 0 0.031810 1.072689 1.394671 20 1 0 0.032393 -1.072406 1.394785 21 1 0 1.107516 -1.209683 -1.495125 22 1 0 3.321075 -1.134843 -0.386732 23 1 0 3.321268 1.135732 -0.384590 24 1 0 1.108010 1.209839 -1.494871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534127 0.000000 3 C 2.496624 1.534264 0.000000 4 C 2.962571 2.646069 1.647651 0.000000 5 C 2.589694 2.820698 2.645996 1.534260 0.000000 6 C 1.543268 2.589740 2.962126 2.496468 1.534123 7 H 4.197914 2.722626 2.228785 3.596668 4.588673 8 H 1.107791 2.165611 2.802536 3.402996 3.326574 9 H 2.176705 1.105148 2.198503 3.619886 3.921608 10 C 3.862628 2.543138 1.497757 2.628729 3.802395 11 C 4.392270 3.802206 2.628768 1.497753 2.543209 12 H 3.533292 3.921617 3.619823 2.198510 1.105146 13 H 2.171315 3.325887 3.401414 2.801667 2.165590 14 C 5.157490 4.272933 2.901420 2.452604 3.761092 15 C 4.934450 3.761003 2.452658 2.901315 4.273060 16 H 5.008671 4.588336 3.596642 2.228800 2.722681 17 H 6.234646 5.347906 3.984807 3.450375 4.669027 18 H 5.928621 4.668931 3.450414 3.984701 5.348077 19 H 3.269196 3.274212 2.189846 1.122971 2.160672 20 H 2.715515 2.160679 1.122964 2.189845 3.273822 21 H 2.181183 1.106674 2.174554 2.952130 2.837251 22 H 1.106410 2.165527 3.457728 3.961890 3.330410 23 H 2.174450 3.331183 3.961957 3.457682 2.165569 24 H 2.913721 2.837064 2.952210 2.174598 1.106668 6 7 8 9 10 6 C 0.000000 7 H 5.008573 0.000000 8 H 2.171290 4.499717 0.000000 9 H 3.533273 2.586032 2.461140 0.000000 10 C 4.392038 1.085409 4.171059 2.803410 0.000000 11 C 3.862562 3.857074 4.878882 4.698499 2.832546 12 H 2.176725 5.564566 4.171795 5.019217 4.698697 13 H 1.107794 5.582804 2.259718 4.170943 4.877359 14 C 4.934280 3.407536 5.521292 4.942570 2.438107 15 C 5.157214 2.135256 5.214091 4.136460 1.346866 16 H 4.197968 4.836224 5.584262 5.564216 3.857053 17 H 5.928487 4.238200 6.593899 5.993513 3.372910 18 H 6.234370 2.510116 6.166493 4.880519 2.132209 19 H 2.715407 4.231616 3.373112 4.139461 3.235964 20 H 3.268138 2.744663 2.554360 2.523307 2.096780 21 H 2.914341 2.896474 3.084325 1.765903 2.819360 22 H 2.174455 4.848701 1.764110 2.511675 4.691606 23 H 1.106406 5.873346 2.870682 4.207998 5.333452 24 H 2.181205 4.482635 3.870480 3.906648 3.847676 11 12 13 14 15 11 C 0.000000 12 H 2.803606 0.000000 13 H 4.170476 2.461587 0.000000 14 C 1.346867 4.136617 5.213045 0.000000 15 C 2.438099 4.942723 5.519779 1.458157 0.000000 16 H 1.085405 2.586351 4.499693 2.135273 3.407544 17 H 2.132219 4.880712 6.165575 1.088772 2.168301 18 H 3.372921 5.993718 6.592294 2.168303 1.088773 19 H 2.096737 2.523219 2.553360 2.868588 3.369858 20 H 3.236278 4.139079 3.370629 3.370329 2.868884 21 H 3.847112 3.906806 3.870512 4.381743 3.958875 22 H 5.332952 4.207236 2.871420 6.123577 5.847082 23 H 4.691686 2.511285 1.764104 5.847208 6.123865 24 H 2.819446 1.765904 3.084405 3.959167 4.382248 16 17 18 19 20 16 H 0.000000 17 H 2.510161 0.000000 18 H 4.238252 2.411337 0.000000 19 H 2.744790 3.763176 4.396888 0.000000 20 H 4.231879 4.397429 3.763432 2.145096 0.000000 21 H 4.481857 5.395228 4.824548 3.836311 3.086472 22 H 5.872497 7.195786 6.804856 4.343485 3.740739 23 H 4.848763 6.804967 7.196148 3.740358 4.342667 24 H 2.896342 4.824814 5.395848 3.086498 3.836105 21 22 23 24 21 H 0.000000 22 H 2.476687 0.000000 23 H 3.411005 2.270576 0.000000 24 H 2.419522 3.409275 2.477241 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5635690 1.1023903 0.8211811 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.2230375011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000035 0.000000 0.000678 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.335064642989E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.83D-03 Max=8.03D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.16D-03 Max=1.71D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.82D-04 Max=2.85D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.34D-05 Max=3.60D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.99D-06 Max=6.57D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.32D-06 Max=1.86D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.06D-07 Max=1.50D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 36 RMS=3.85D-08 Max=4.30D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=5.33D-09 Max=6.49D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002989742 0.000000469 -0.001259622 2 6 -0.002144225 0.009977934 -0.000670900 3 6 0.000968183 0.026007856 -0.002456607 4 6 0.000973861 -0.026011118 -0.002451757 5 6 -0.002142084 -0.009975447 -0.000668996 6 6 0.002993879 0.000000880 -0.001259983 7 1 0.001280523 -0.001220487 0.004788819 8 1 0.000176182 -0.000097447 -0.000140935 9 1 -0.001547275 0.000900041 0.000985413 10 6 0.001236485 0.003813689 0.008611225 11 6 0.001238305 -0.003811984 0.008609578 12 1 -0.001547693 -0.000899805 0.000984845 13 1 0.000177463 0.000097320 -0.000140940 14 6 -0.003339450 0.001401477 -0.008485816 15 6 -0.003341317 -0.001405206 -0.008484747 16 1 0.001280081 0.001222430 0.004787569 17 1 -0.000155761 0.000278017 -0.000577135 18 1 -0.000155994 -0.000278046 -0.000576740 19 1 0.000266970 0.000355782 -0.000434454 20 1 0.000266892 -0.000356418 -0.000434652 21 1 0.000178473 -0.000014685 -0.000179677 22 1 0.000084167 -0.000205517 -0.000182250 23 1 0.000084101 0.000205567 -0.000182900 24 1 0.000178492 0.000014696 -0.000179339 ------------------------------------------------------------------- Cartesian Forces: Max 0.026011118 RMS 0.005284072 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 = 0.000002072 at pt 28 Maximum DWI gradient std dev = 0.003252810 at pt 36 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 = 0.18244 NET REACTION COORDINATE UP TO THIS POINT = 2.55548 # 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 2.441711 -0.771613 0.174524 2 6 0 1.172074 -1.404630 -0.409194 3 6 0 -0.052356 -0.810553 0.301744 4 6 0 -0.052503 0.810667 0.301629 5 6 0 1.172148 1.404755 -0.408913 6 6 0 2.441454 0.771601 0.175363 7 1 0 -1.343409 -2.426525 -0.524708 8 1 0 2.581023 -1.131090 1.212988 9 1 0 1.210740 -2.503615 -0.299029 10 6 0 -1.354805 -1.414174 -0.133616 11 6 0 -1.354896 1.414056 -0.134207 12 1 0 1.210820 2.503731 -0.298692 13 1 0 2.579581 1.130024 1.214353 14 6 0 -2.495393 0.729696 0.072833 15 6 0 -2.495329 -0.729793 0.073201 16 1 0 -1.343497 2.426218 -0.525777 17 1 0 -3.471972 1.207618 0.021470 18 1 0 -3.471873 -1.207827 0.022165 19 1 0 0.033907 1.074126 1.392277 20 1 0 0.034489 -1.073848 1.392389 21 1 0 1.108591 -1.209390 -1.496342 22 1 0 3.321612 -1.136265 -0.388127 23 1 0 3.321805 1.137155 -0.385990 24 1 0 1.109085 1.209546 -1.496085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534084 0.000000 3 C 2.497613 1.535445 0.000000 4 C 2.956496 2.629145 1.621221 0.000000 5 C 2.586265 2.809385 2.629075 1.535442 0.000000 6 C 1.543215 2.586313 2.956057 2.497457 1.534079 7 H 4.189843 2.717585 2.227376 3.581715 4.584772 8 H 1.107718 2.165972 2.804959 3.396536 3.323552 9 H 2.177009 1.105169 2.196087 3.597366 3.910104 10 C 3.862818 2.541880 1.500090 2.614450 3.795740 11 C 4.391661 3.795548 2.614489 1.500086 2.541948 12 H 3.530850 3.910115 3.597307 2.196095 1.105166 13 H 2.171746 3.322868 3.394966 2.804090 2.165950 14 C 5.161323 4.270599 2.897101 2.454916 3.760138 15 C 4.938257 3.760048 2.454969 2.896998 4.270728 16 H 5.004432 4.584440 3.581693 2.227391 2.717630 17 H 6.237983 5.345698 3.980621 3.453814 4.668184 18 H 5.931608 4.668089 3.453851 3.980516 5.345872 19 H 3.269128 3.268785 2.179156 1.125340 2.156199 20 H 2.714637 2.156205 1.125332 2.179156 3.268398 21 H 2.181891 1.106363 2.177150 2.943038 2.832012 22 H 1.106243 2.166328 3.459144 3.956130 3.328275 23 H 2.175348 3.329047 3.956199 3.459100 2.166370 24 H 2.914072 2.831822 2.943118 2.177193 1.106357 6 7 8 9 10 6 C 0.000000 7 H 5.004328 0.000000 8 H 2.171722 4.483180 0.000000 9 H 3.530828 2.565259 2.459206 0.000000 10 C 4.391431 1.085328 4.169439 2.792179 0.000000 11 C 3.862752 3.860400 4.876901 4.685915 2.828230 12 H 2.177030 5.557210 4.168279 5.007346 4.686114 13 H 1.107722 5.573439 2.261115 4.167420 4.875383 14 C 4.938089 3.412602 5.525619 4.932342 2.437158 15 C 5.161051 2.136191 5.218190 4.125524 1.346085 16 H 4.189894 4.852743 5.574908 5.556869 3.860379 17 H 5.931476 4.246892 6.597577 5.983625 3.373462 18 H 6.237711 2.512898 6.169400 4.869200 2.132797 19 H 2.714532 4.222131 3.373859 4.128642 3.232415 20 H 3.268075 2.720956 2.553487 2.507727 2.091567 21 H 2.914695 2.904788 3.084583 1.766072 2.822637 22 H 2.175351 4.842091 1.764106 2.516618 4.691577 23 H 1.106239 5.872247 2.872355 4.209438 5.333260 24 H 2.181912 4.492139 3.870950 3.902671 3.848505 11 12 13 14 15 11 C 0.000000 12 H 2.792373 0.000000 13 H 4.168861 2.459650 0.000000 14 C 1.346086 4.125681 5.217153 0.000000 15 C 2.437149 4.932497 5.524117 1.459489 0.000000 16 H 1.085324 2.565563 4.483159 2.136208 3.412609 17 H 2.132807 4.869390 6.168492 1.088465 2.170270 18 H 3.373472 5.983830 6.595981 2.170271 1.088466 19 H 2.091525 2.507642 2.552497 2.873485 3.375074 20 H 3.232732 4.128265 3.371386 3.375544 2.873781 21 H 3.847941 3.902830 3.870987 4.383043 3.960015 22 H 5.332761 4.208683 2.873086 6.126324 5.849347 23 H 4.691652 2.516229 1.764100 5.849473 6.126615 24 H 2.822719 1.766073 3.084665 3.960306 4.383549 16 17 18 19 20 16 H 0.000000 17 H 2.512941 0.000000 18 H 4.246941 2.415445 0.000000 19 H 2.721089 3.766712 4.401705 0.000000 20 H 4.222401 4.402247 3.766968 2.147974 0.000000 21 H 4.491367 5.396966 4.825611 3.835819 3.084936 22 H 5.871412 7.198219 6.806241 4.343349 3.738892 23 H 4.842135 6.806350 7.198583 3.738514 4.342535 24 H 2.904643 4.825875 5.397588 3.084961 3.835613 21 22 23 24 21 H 0.000000 22 H 2.476076 0.000000 23 H 3.411374 2.273422 0.000000 24 H 2.418937 3.409645 2.476627 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5784011 1.1020984 0.8221214 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.4164347558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000061 0.000000 0.000707 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310344390296E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0009 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.80D-03 Max=8.01D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.14D-03 Max=1.68D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.77D-04 Max=2.79D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.24D-05 Max=3.34D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.72D-06 Max=6.07D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.26D-06 Max=1.78D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.93D-07 Max=1.30D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=3.65D-08 Max=3.99D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=5.03D-09 Max=5.04D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002881707 0.000081446 -0.001301577 2 6 -0.001798897 0.008984324 -0.000754891 3 6 0.000683618 0.018345702 -0.001786938 4 6 0.000687751 -0.018348612 -0.001783337 5 6 -0.001796953 -0.008982160 -0.000752672 6 6 0.002885919 -0.000080138 -0.001302150 7 1 0.001031716 -0.000911761 0.004194921 8 1 0.000198386 -0.000098889 -0.000151379 9 1 -0.001238773 0.000805621 0.000748456 10 6 0.001120380 0.003255191 0.008758769 11 6 0.001122100 -0.003253397 0.008756754 12 1 -0.001239121 -0.000805424 0.000748117 13 1 0.000199760 0.000098808 -0.000151395 14 6 -0.003266095 0.000890055 -0.008473099 15 6 -0.003267928 -0.000893832 -0.008472167 16 1 0.001031401 0.000913472 0.004193852 17 1 -0.000128616 0.000294205 -0.000589182 18 1 -0.000128848 -0.000294234 -0.000588843 19 1 0.000319125 0.000068516 -0.000283138 20 1 0.000319137 -0.000068998 -0.000283385 21 1 0.000124887 0.000091851 -0.000153680 22 1 0.000067239 -0.000193903 -0.000209453 23 1 0.000067180 0.000193930 -0.000210211 24 1 0.000124923 -0.000091772 -0.000153372 ------------------------------------------------------------------- Cartesian Forces: Max 0.018348612 RMS 0.004182202 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 = 0.000001665 at pt 28 Maximum DWI gradient std dev = 0.004151350 at pt 36 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 = 0.18233 NET REACTION COORDINATE UP TO THIS POINT = 2.73780 # 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 2.443795 -0.771522 0.173532 2 6 0 1.170906 -1.398435 -0.409806 3 6 0 -0.051906 -0.799508 0.300763 4 6 0 -0.052050 0.799620 0.300651 5 6 0 1.170981 1.398561 -0.409523 6 6 0 2.443541 0.771511 0.174371 7 1 0 -1.335612 -2.434511 -0.490761 8 1 0 2.582873 -1.131960 1.211602 9 1 0 1.201399 -2.497197 -0.293695 10 6 0 -1.354104 -1.412011 -0.127070 11 6 0 -1.354194 1.411894 -0.127663 12 1 0 1.201477 2.497314 -0.293359 13 1 0 2.581443 1.130894 1.212967 14 6 0 -2.497771 0.730182 0.066564 15 6 0 -2.497709 -0.730282 0.066932 16 1 0 -1.335703 2.434217 -0.491840 17 1 0 -3.473037 1.210183 0.015989 18 1 0 -3.472940 -1.210392 0.016687 19 1 0 0.036948 1.073997 1.390584 20 1 0 0.037531 -1.073722 1.390694 21 1 0 1.109429 -1.208016 -1.497628 22 1 0 3.322153 -1.137887 -0.390102 23 1 0 3.322346 1.138777 -0.387973 24 1 0 1.109924 1.208173 -1.497369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534128 0.000000 3 C 2.499098 1.535868 0.000000 4 C 2.951930 2.613774 1.599128 0.000000 5 C 2.582493 2.796996 2.613708 1.535866 0.000000 6 C 1.543033 2.582543 2.951496 2.498943 1.534123 7 H 4.182193 2.713419 2.224330 3.568398 4.580617 8 H 1.107631 2.166477 2.807527 3.391703 3.320395 9 H 2.177109 1.105301 2.192328 3.576784 3.897598 10 C 3.863240 2.540827 1.501306 2.601845 3.788819 11 C 4.391212 3.788626 2.601884 1.501302 2.540892 12 H 3.527978 3.897609 3.576728 2.192337 1.105298 13 H 2.172224 3.319716 3.390147 2.806662 2.166455 14 C 5.165813 4.268153 2.894314 2.457879 3.759406 15 C 4.942826 3.759315 2.457930 2.894213 4.268287 16 H 5.000408 4.580288 3.568380 2.224345 2.713452 17 H 6.241864 5.343444 3.977950 3.457274 4.667274 18 H 5.935061 4.667179 3.457311 3.977847 5.343621 19 H 3.268037 3.261930 2.169246 1.127457 2.152153 20 H 2.713469 2.152157 1.127450 2.169247 3.261545 21 H 2.182621 1.106072 2.179401 2.934867 2.825244 22 H 1.106084 2.167057 3.460646 3.951749 3.325882 23 H 2.176323 3.326652 3.951820 3.460604 2.167100 24 H 2.913815 2.825052 2.934947 2.179444 1.106067 6 7 8 9 10 6 C 0.000000 7 H 5.000297 0.000000 8 H 2.172202 4.466453 0.000000 9 H 3.527953 2.545426 2.457287 0.000000 10 C 4.390984 1.085412 4.167764 2.781365 0.000000 11 C 3.863173 3.863550 4.874968 4.673287 2.823905 12 H 2.177130 5.549656 4.164708 4.994511 4.673485 13 H 1.107635 5.564002 2.262854 4.163844 4.873458 14 C 4.942661 3.417090 5.530969 4.922359 2.436074 15 C 5.165547 2.136794 5.223402 4.115269 1.345445 16 H 4.182238 4.868728 5.565480 5.549324 3.863530 17 H 5.934931 4.255487 6.602209 5.974188 3.374350 18 H 6.241598 2.514784 6.173074 4.858153 2.133256 19 H 2.713368 4.211058 3.373428 4.116573 3.227775 20 H 3.266988 2.697618 2.552299 2.493599 2.086791 21 H 2.914440 2.914841 3.084923 1.766325 2.826489 22 H 2.176325 4.835922 1.764094 2.520836 4.691664 23 H 1.106080 5.871586 2.874318 4.210417 5.333270 24 H 2.182642 4.501450 3.870959 3.897046 3.848963 11 12 13 14 15 11 C 0.000000 12 H 2.781554 0.000000 13 H 4.167192 2.457729 0.000000 14 C 1.345446 4.115426 5.222378 0.000000 15 C 2.436065 4.922516 5.529481 1.460464 0.000000 16 H 1.085408 2.545713 4.466436 2.136809 3.417095 17 H 2.133265 4.858341 6.172177 1.088165 2.172386 18 H 3.374360 5.974394 6.600626 2.172387 1.088166 19 H 2.086749 2.493516 2.551322 2.880284 3.381119 20 H 3.228095 4.116200 3.370965 3.381589 2.880580 21 H 3.848398 3.897205 3.871001 4.383515 3.960748 22 H 5.332774 4.209670 2.875039 6.129416 5.851993 23 H 4.691735 2.520449 1.764088 5.852120 6.129711 24 H 2.826566 1.766326 3.085007 3.961039 4.384024 16 17 18 19 20 16 H 0.000000 17 H 2.514825 0.000000 18 H 4.255532 2.420575 0.000000 19 H 2.697756 3.772009 4.407418 0.000000 20 H 4.211335 4.407961 3.772265 2.147719 0.000000 21 H 4.500682 5.397936 4.826102 3.834002 3.083733 22 H 5.870767 7.200899 6.807644 4.342333 3.736857 23 H 4.835945 6.807753 7.201267 3.736482 4.341522 24 H 2.914681 4.826364 5.398561 3.083757 3.833795 21 22 23 24 21 H 0.000000 22 H 2.475415 0.000000 23 H 3.411125 2.276665 0.000000 24 H 2.416189 3.409398 2.475962 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5929590 1.1015674 0.8228859 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.5980356993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000093 0.000000 0.000707 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.290628987453E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.79D-03 Max=8.01D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.12D-03 Max=1.65D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.73D-04 Max=2.76D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.18D-05 Max=3.24D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.54D-06 Max=5.89D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.23D-06 Max=1.72D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.85D-07 Max=1.35D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=3.51D-08 Max=3.94D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.81D-09 Max=3.77D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002689856 0.000150002 -0.001354067 2 6 -0.001332310 0.007580864 -0.000882804 3 6 0.000512126 0.011384341 -0.000843924 4 6 0.000514791 -0.011386768 -0.000841416 5 6 -0.001330571 -0.007579028 -0.000880229 6 6 0.002694051 -0.000148806 -0.001354919 7 1 0.000724204 -0.000652428 0.003549682 8 1 0.000214955 -0.000095743 -0.000160677 9 1 -0.000877211 0.000669140 0.000455866 10 6 0.000739030 0.002361066 0.008670547 11 6 0.000740554 -0.002359244 0.008668072 12 1 -0.000877451 -0.000668985 0.000455787 13 1 0.000216387 0.000095727 -0.000160719 14 6 -0.003043157 0.000490505 -0.008303494 15 6 -0.003044878 -0.000494249 -0.008302630 16 1 0.000724008 0.000653869 0.003548755 17 1 -0.000109891 0.000275382 -0.000644325 18 1 -0.000110120 -0.000275444 -0.000644039 19 1 0.000359527 -0.000079092 -0.000129108 20 1 0.000359632 0.000078746 -0.000129379 21 1 0.000064442 0.000208996 -0.000126733 22 1 0.000053796 -0.000168771 -0.000231464 23 1 0.000053748 0.000168755 -0.000232323 24 1 0.000064484 -0.000208833 -0.000126461 ------------------------------------------------------------------- Cartesian Forces: Max 0.011386768 RMS 0.003228760 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 = 0.000001070 at pt 33 Maximum DWI gradient std dev = 0.005242047 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 = 0.18211 NET REACTION COORDINATE UP TO THIS POINT = 2.91992 # 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 2.446211 -0.771357 0.172218 2 6 0 1.169891 -1.392054 -0.410711 3 6 0 -0.051448 -0.791382 0.300512 4 6 0 -0.051590 0.791492 0.300401 5 6 0 1.169967 1.392182 -0.410425 6 6 0 2.445962 0.771347 0.173056 7 1 0 -1.329241 -2.442243 -0.455097 8 1 0 2.585348 -1.132996 1.209753 9 1 0 1.193646 -2.490730 -0.290366 10 6 0 -1.353642 -1.410224 -0.118983 11 6 0 -1.353731 1.410109 -0.119578 12 1 0 1.193722 2.490849 -0.290029 13 1 0 2.583935 1.131930 1.211118 14 6 0 -2.500517 0.730471 0.058866 15 6 0 -2.500456 -0.730575 0.059235 16 1 0 -1.329334 2.441963 -0.456186 17 1 0 -3.474236 1.213017 0.008233 18 1 0 -3.474142 -1.213227 0.008933 19 1 0 0.041146 1.072873 1.389992 20 1 0 0.041731 -1.072601 1.390099 21 1 0 1.109780 -1.204977 -1.498940 22 1 0 3.322724 -1.139586 -0.392804 23 1 0 3.322916 1.140476 -0.390685 24 1 0 1.110275 1.205137 -1.498678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534296 0.000000 3 C 2.501032 1.535680 0.000000 4 C 2.949227 2.601071 1.582875 0.000000 5 C 2.578599 2.784236 2.601007 1.535678 0.000000 6 C 1.542704 2.578651 2.948800 2.500878 1.534291 7 H 4.176054 2.711186 2.220144 3.558119 4.577210 8 H 1.107529 2.167149 2.810003 3.388808 3.317349 9 H 2.176958 1.105503 2.187963 3.559860 3.884840 10 C 3.864173 2.540404 1.501549 2.592060 3.782462 11 C 4.391298 3.782266 2.592100 1.501545 2.540465 12 H 3.524825 3.884851 3.559808 2.187973 1.105500 13 H 2.172736 3.316677 3.387267 2.809146 2.167127 14 C 5.170924 4.265853 2.893505 2.461565 3.759062 15 C 4.948126 3.758969 2.461616 2.893405 4.265992 16 H 4.997505 4.576885 3.558104 2.220159 2.711206 17 H 6.246305 5.341332 3.977251 3.460860 4.666476 18 H 5.939065 4.666382 3.460897 3.977149 5.341514 19 H 3.266266 3.254606 2.161247 1.129151 2.148883 20 H 2.712104 2.148886 1.129144 2.161248 3.254222 21 H 2.183311 1.105828 2.181178 2.927849 2.816686 22 H 1.105947 2.167661 3.462220 3.949126 3.323330 23 H 2.177286 3.324098 3.949198 3.462179 2.167702 24 H 2.912584 2.816492 2.927930 2.181220 1.105823 6 7 8 9 10 6 C 0.000000 7 H 4.997388 0.000000 8 H 2.172715 4.450828 0.000000 9 H 3.524798 2.528725 2.455735 0.000000 10 C 4.391073 1.085648 4.166299 2.772282 0.000000 11 C 3.864106 3.867012 4.873484 4.662065 2.820333 12 H 2.176980 5.543283 4.161517 4.981580 4.662263 13 H 1.107534 5.555532 2.264927 4.160652 4.871984 14 C 4.947965 3.420841 5.537425 4.913751 2.435062 15 C 5.170665 2.136841 5.229823 4.106917 1.344941 16 H 4.176094 4.884206 5.557015 5.542959 3.866994 17 H 5.938938 4.263403 6.608025 5.966242 3.375574 18 H 6.246047 2.515234 6.177850 4.848695 2.133469 19 H 2.712009 4.199804 3.372137 4.105013 3.223074 20 H 3.265220 2.675861 2.550718 2.482330 2.082879 21 H 2.913212 2.927330 3.085370 1.766592 2.831052 22 H 2.177286 4.831312 1.764074 2.523699 4.692188 23 H 1.105942 5.872188 2.876470 4.210643 5.333862 24 H 2.183329 4.510397 3.870182 3.889268 3.848969 11 12 13 14 15 11 C 0.000000 12 H 2.772466 0.000000 13 H 4.165735 2.456176 0.000000 14 C 1.344942 4.107074 5.228815 0.000000 15 C 2.435053 4.913910 5.535955 1.461046 0.000000 16 H 1.085644 2.528993 4.450816 2.136856 3.420845 17 H 2.133477 4.848881 6.176970 1.087908 2.174488 18 H 3.375582 5.966449 6.606460 2.174489 1.087910 19 H 2.082837 2.482249 2.549757 2.889495 3.388669 20 H 3.223397 4.104643 3.369688 3.389141 2.889792 21 H 3.848402 3.889427 3.870231 4.382575 3.960653 22 H 5.333369 4.209902 2.877179 6.132802 5.855003 23 H 4.692251 2.523313 1.764068 5.855132 6.133101 24 H 2.831123 1.766593 3.085455 3.960943 4.383087 16 17 18 19 20 16 H 0.000000 17 H 2.515274 0.000000 18 H 4.263444 2.426245 0.000000 19 H 2.676003 3.779790 4.414842 0.000000 20 H 4.200089 4.415386 3.780047 2.145474 0.000000 21 H 4.509632 5.397358 4.825566 3.830993 3.082985 22 H 5.871384 7.203766 6.809127 4.340748 3.734722 23 H 4.831313 6.809235 7.204139 3.734353 4.339940 24 H 2.927152 4.825825 5.397987 3.083009 3.830785 21 22 23 24 21 H 0.000000 22 H 2.474861 0.000000 23 H 3.409890 2.280063 0.000000 24 H 2.410114 3.408169 2.475401 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6060212 1.1006903 0.8233294 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.7436480657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000127 0.000000 0.000641 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.275068738023E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.77D-03 Max=8.01D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.11D-03 Max=1.62D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.70D-04 Max=2.74D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.14D-05 Max=3.15D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.44D-06 Max=5.77D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.23D-06 Max=1.68D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.80D-07 Max=1.41D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 32 RMS=3.43D-08 Max=3.90D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.70D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002413379 0.000182983 -0.001425238 2 6 -0.000839299 0.005941138 -0.001016443 3 6 0.000436948 0.006110140 0.000265534 4 6 0.000438427 -0.006112015 0.000267251 5 6 -0.000837725 -0.005939561 -0.001013538 6 6 0.002417465 -0.000181987 -0.001426430 7 1 0.000416169 -0.000460617 0.002905374 8 1 0.000221330 -0.000087360 -0.000168000 9 1 -0.000526041 0.000507710 0.000150545 10 6 0.000217317 0.001285559 0.008332149 11 6 0.000218576 -0.001283782 0.008329228 12 1 -0.000526146 -0.000507589 0.000150722 13 1 0.000222770 0.000087421 -0.000168089 14 6 -0.002672065 0.000227553 -0.007971529 15 6 -0.002673586 -0.000231192 -0.007970660 16 1 0.000416069 0.000461785 0.002904547 17 1 -0.000099142 0.000223346 -0.000727663 18 1 -0.000099363 -0.000223470 -0.000727418 19 1 0.000381447 -0.000109290 0.000000369 20 1 0.000381630 0.000109050 0.000000093 21 1 -0.000000091 0.000319545 -0.000100866 22 1 0.000046007 -0.000131853 -0.000244184 23 1 0.000045977 0.000131771 -0.000245121 24 1 -0.000000054 -0.000319285 -0.000100632 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332149 RMS 0.002553689 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 = 0.000000458 at pt 32 Maximum DWI gradient std dev = 0.006122064 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 = 0.18189 NET REACTION COORDINATE UP TO THIS POINT = 3.10180 # 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 2.448815 -0.771146 0.170512 2 6 0 1.169151 -1.386097 -0.411947 3 6 0 -0.050939 -0.786320 0.301468 4 6 0 -0.051080 0.786428 0.301359 5 6 0 1.169229 1.386226 -0.411658 6 6 0 2.448570 0.771137 0.171348 7 1 0 -1.325164 -2.449595 -0.419687 8 1 0 2.588384 -1.134122 1.207404 9 1 0 1.188389 -2.484891 -0.290161 10 6 0 -1.353627 -1.409244 -0.109585 11 6 0 -1.353714 1.409132 -0.110184 12 1 0 1.188464 2.485011 -0.289820 13 1 0 2.586990 1.133057 1.208767 14 6 0 -2.503410 0.730589 0.049887 15 6 0 -2.503352 -0.730696 0.050257 16 1 0 -1.325257 2.449329 -0.420788 17 1 0 -3.475603 1.215636 -0.002455 18 1 0 -3.475512 -1.215848 -0.001751 19 1 0 0.046439 1.071590 1.390734 20 1 0 0.047027 -1.071321 1.390837 21 1 0 1.109325 -1.199937 -1.500175 22 1 0 3.323350 -1.141133 -0.396223 23 1 0 3.323542 1.142021 -0.394117 24 1 0 1.109820 1.200101 -1.499910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534589 0.000000 3 C 2.503228 1.535353 0.000000 4 C 2.948327 2.591840 1.572748 0.000000 5 C 2.574979 2.772323 2.591778 1.535352 0.000000 6 C 1.542283 2.575035 2.947906 2.503076 1.534583 7 H 4.172343 2.711585 2.215897 3.551766 4.575542 8 H 1.107418 2.167951 2.812065 3.387653 3.314742 9 H 2.176652 1.105690 2.184284 3.547915 3.873070 10 C 3.865772 2.540938 1.501331 2.585823 3.777659 11 C 4.392224 3.777461 2.585864 1.501327 2.540994 12 H 3.521782 3.873082 3.547865 2.184295 1.105687 13 H 2.173259 3.314079 3.386129 2.811219 2.167929 14 C 5.176321 4.263960 2.894637 2.465822 3.759144 15 C 4.953792 3.759050 2.465873 2.894539 4.264103 16 H 4.996470 4.575220 3.551755 2.215911 2.711592 17 H 6.251076 5.339517 3.978508 3.464662 4.665942 18 H 5.943491 4.665848 3.464699 3.978407 5.339704 19 H 3.264358 3.248132 2.155879 1.130294 2.146688 20 H 2.710698 2.146690 1.130287 2.155880 3.247747 21 H 2.183870 1.105655 2.182477 2.921936 2.806546 22 H 1.105844 2.168140 3.463884 3.948277 3.320847 23 H 2.178110 3.321611 3.948349 3.463843 2.168181 24 H 2.910160 2.806351 2.922019 2.182518 1.105651 6 7 8 9 10 6 C 0.000000 7 H 4.996349 0.000000 8 H 2.173239 4.437764 0.000000 9 H 3.521756 2.517135 2.455049 0.000000 10 C 4.392003 1.085957 4.165285 2.766128 0.000000 11 C 3.865703 3.871224 4.872813 4.653825 2.818376 12 H 2.176674 5.539452 4.159276 4.969902 4.654024 13 H 1.107423 5.549073 2.267180 4.158415 4.871326 14 C 4.953636 3.423789 5.544669 4.907578 2.434403 15 C 5.176070 2.136255 5.237128 4.101466 1.344561 16 H 4.172377 4.898924 5.550559 5.539133 3.871206 17 H 5.943368 4.269940 6.614912 5.960662 3.377019 18 H 6.250826 2.514120 6.183815 4.842068 2.133407 19 H 2.710611 4.190186 3.370498 4.096097 3.219577 20 H 3.263314 2.657169 2.548742 2.475205 2.080214 21 H 2.910790 2.942079 3.085924 1.766774 2.836138 22 H 2.178108 4.829214 1.764043 2.524875 4.693417 23 H 1.105840 5.874592 2.878568 4.210009 5.335337 24 H 2.183887 4.518441 3.868371 3.879282 3.848410 11 12 13 14 15 11 C 0.000000 12 H 2.766306 0.000000 13 H 4.164733 2.455488 0.000000 14 C 1.344561 4.101625 5.236140 0.000000 15 C 2.434394 4.907741 5.543221 1.461285 0.000000 16 H 1.085953 2.517383 4.437758 2.136270 3.423792 17 H 2.133416 4.842253 6.182954 1.087736 2.176296 18 H 3.377026 5.960873 6.613369 2.176296 1.087738 19 H 2.080172 2.475125 2.547801 2.901014 3.398021 20 H 3.219904 4.095728 3.368063 3.398493 2.901312 21 H 3.847840 3.879441 3.868426 4.379666 3.959224 22 H 5.334848 4.209274 2.879265 6.136245 5.858179 23 H 4.693473 2.524492 1.764037 5.858310 6.136549 24 H 2.836200 1.766775 3.086010 3.959514 4.380184 16 17 18 19 20 16 H 0.000000 17 H 2.514158 0.000000 18 H 4.269978 2.431484 0.000000 19 H 2.657315 3.790317 4.424424 0.000000 20 H 4.190480 4.424970 3.790576 2.142911 0.000000 21 H 4.517677 5.394416 4.823511 3.827129 3.082688 22 H 5.873804 7.206607 6.810706 4.339068 3.732661 23 H 4.829192 6.810815 7.206985 3.732300 4.338260 24 H 2.941883 4.823767 5.395050 3.082712 3.826919 21 22 23 24 21 H 0.000000 22 H 2.474687 0.000000 23 H 3.407476 2.283156 0.000000 24 H 2.400039 3.405763 2.475220 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6162440 1.0994625 0.8233678 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8319435428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000151 0.000000 0.000486 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.262413537940E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.76D-03 Max=8.03D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.10D-03 Max=1.58D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.68D-04 Max=2.72D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.12D-05 Max=3.07D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.40D-06 Max=5.69D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.23D-06 Max=1.65D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.77D-07 Max=1.33D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 32 RMS=3.38D-08 Max=3.88D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=3.63D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002076718 0.000168391 -0.001514413 2 6 -0.000478728 0.004409587 -0.001091476 3 6 0.000416530 0.002916593 0.001305131 4 6 0.000417223 -0.002917939 0.001306404 5 6 -0.000477253 -0.004408131 -0.001088353 6 6 0.002080655 -0.000167677 -0.001515985 7 1 0.000183700 -0.000341942 0.002339258 8 1 0.000215101 -0.000075173 -0.000172880 9 1 -0.000265722 0.000359414 -0.000097893 10 6 -0.000229647 0.000336425 0.007795118 11 6 -0.000228664 -0.000334750 0.007791920 12 1 -0.000265694 -0.000359309 -0.000097508 13 1 0.000216500 0.000075306 -0.000173031 14 6 -0.002193055 0.000100740 -0.007518567 15 6 -0.002194326 -0.000104235 -0.007517618 16 1 0.000183668 0.000342870 0.002338504 17 1 -0.000089471 0.000155697 -0.000808793 18 1 -0.000089679 -0.000155897 -0.000808573 19 1 0.000382020 -0.000075778 0.000088726 20 1 0.000382253 0.000075610 0.000088456 21 1 -0.000062652 0.000398442 -0.000076526 22 1 0.000041583 -0.000092681 -0.000247294 23 1 0.000041579 0.000092516 -0.000248276 24 1 -0.000062637 -0.000398082 -0.000076332 ------------------------------------------------------------------- Cartesian Forces: Max 0.007795118 RMS 0.002154685 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 = 0.000000127 at pt 24 Maximum DWI gradient std dev = 0.006375622 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 = 0.18191 NET REACTION COORDINATE UP TO THIS POINT = 3.28371 # 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 2.451376 -0.770945 0.168399 2 6 0 1.168622 -1.380981 -0.413422 3 6 0 -0.050366 -0.783587 0.303808 4 6 0 -0.050507 0.783694 0.303701 5 6 0 1.168703 1.381113 -0.413129 6 6 0 2.451136 0.770937 0.169232 7 1 0 -1.323256 -2.456425 -0.386362 8 1 0 2.591735 -1.135227 1.204606 9 1 0 1.185440 -2.480078 -0.293108 10 6 0 -1.354034 -1.409186 -0.099452 11 6 0 -1.354119 1.409076 -0.100055 12 1 0 1.185517 2.480200 -0.292760 13 1 0 2.590363 1.134166 1.205966 14 6 0 -2.506123 0.730609 0.040079 15 6 0 -2.506066 -0.730721 0.040450 16 1 0 -1.323349 2.456172 -0.387475 17 1 0 -3.477026 1.217642 -0.015984 18 1 0 -3.476938 -1.217858 -0.015277 19 1 0 0.052463 1.070773 1.392716 20 1 0 0.053055 -1.070506 1.392815 21 1 0 1.107848 -1.193179 -1.501221 22 1 0 3.323991 -1.142369 -0.400212 23 1 0 3.324183 1.143253 -0.398122 24 1 0 1.108344 1.193350 -1.500953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534964 0.000000 3 C 2.505435 1.535328 0.000000 4 C 2.948665 2.585799 1.567281 0.000000 5 C 2.571921 2.762094 2.585740 1.535326 0.000000 6 C 1.541882 2.571979 2.948248 2.505287 1.534957 7 H 4.170904 2.714179 2.212458 3.548865 4.575726 8 H 1.107307 2.168792 2.813500 3.387525 3.312711 9 H 2.176399 1.105790 2.182111 3.540614 3.863092 10 C 3.867846 2.542276 1.501181 2.582719 3.774700 11 C 4.393900 3.774500 2.582760 1.501176 2.542328 12 H 3.519234 3.863103 3.540566 2.182121 1.105787 13 H 2.173778 3.312058 3.386018 2.812669 2.168772 14 C 5.181498 4.262421 2.897082 2.470297 3.759375 15 C 4.959256 3.759278 2.470347 2.896986 4.262570 16 H 4.997181 4.575406 3.548858 2.212472 2.714172 17 H 6.255751 5.337869 3.981103 3.468651 4.665538 18 H 5.947972 4.665443 3.468688 3.981003 5.338062 19 H 3.262769 3.243308 2.152892 1.130916 2.145548 20 H 2.709405 2.145548 1.130908 2.152894 3.242921 21 H 2.184257 1.105563 2.183427 2.916771 2.795465 22 H 1.105772 2.168577 3.465639 3.948727 3.318643 23 H 2.178737 3.319403 3.948798 3.465598 2.168617 24 H 2.906703 2.795271 2.916856 2.183467 1.105558 6 7 8 9 10 6 C 0.000000 7 H 4.997057 0.000000 8 H 2.173759 4.427628 0.000000 9 H 3.519210 2.510540 2.455490 0.000000 10 C 4.393682 1.086266 4.164698 2.762832 0.000000 11 C 3.867778 3.876213 4.872924 4.648887 2.818263 12 H 2.176421 5.538318 4.158229 4.960277 4.649087 13 H 1.107311 5.544751 2.269394 4.157377 4.871450 14 C 4.959105 3.426108 5.552083 4.903791 2.434236 15 C 5.181256 2.135243 5.244660 4.098625 1.344271 16 H 4.170932 4.912597 5.546237 5.538004 3.876195 17 H 5.947853 4.274889 6.622363 5.957224 3.378504 18 H 6.255510 2.511991 6.190616 4.838198 2.133170 19 H 2.709326 4.183162 3.368935 4.090743 3.217918 20 H 3.261726 2.642059 2.546469 2.472150 2.078813 21 H 2.907333 2.957865 3.086548 1.766823 2.841210 22 H 2.178734 4.829476 1.763999 2.524745 4.695271 23 H 1.105768 5.878479 2.880398 4.208774 5.337590 24 H 2.184272 4.525024 3.865588 3.867674 3.847168 11 12 13 14 15 11 C 0.000000 12 H 2.763004 0.000000 13 H 4.164158 2.455928 0.000000 14 C 1.344272 4.098787 5.243694 0.000000 15 C 2.434226 4.903960 5.550660 1.461331 0.000000 16 H 1.086262 2.510768 4.427629 2.135257 3.426110 17 H 2.133177 4.838384 6.189777 1.087656 2.177629 18 H 3.378509 5.957441 6.620845 2.177629 1.087658 19 H 2.078771 2.472069 2.545551 2.914052 3.408823 20 H 3.218250 4.090372 3.366515 3.409297 2.914352 21 H 3.846593 3.867832 3.865650 4.374626 3.956133 22 H 5.337105 4.208043 2.881081 6.139392 5.861161 23 H 4.695319 2.524366 1.763994 5.861294 6.139701 24 H 2.841263 1.766825 3.086632 3.956422 4.375149 16 17 18 19 20 16 H 0.000000 17 H 2.512028 0.000000 18 H 4.274923 2.435500 0.000000 19 H 2.642209 3.803064 4.435870 0.000000 20 H 4.183465 4.436418 3.803325 2.141279 0.000000 21 H 4.524257 5.388790 4.819637 3.822850 3.082706 22 H 5.877706 7.209099 6.812232 4.337682 3.730836 23 H 4.829433 6.812342 7.209484 3.730484 4.336873 24 H 2.957648 4.819890 5.389431 3.082731 3.822639 21 22 23 24 21 H 0.000000 22 H 2.475094 0.000000 23 H 3.404098 2.285623 0.000000 24 H 2.386529 3.402397 2.475619 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6232431 1.0980514 0.8230894 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8643493754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000154 0.000000 0.000290 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251567236002E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.76D-03 Max=8.04D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.09D-03 Max=1.55D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.67D-04 Max=2.71D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.11D-05 Max=2.99D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.38D-06 Max=5.64D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.23D-06 Max=1.63D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.75D-07 Max=1.29D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.35D-08 Max=3.85D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.49D-09 Max=3.60D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001718376 0.000123746 -0.001608877 2 6 -0.000340911 0.003247990 -0.001069022 3 6 0.000408131 0.001305472 0.002084695 4 6 0.000408379 -0.001306372 0.002085778 5 6 -0.000339474 -0.003246510 -0.001065838 6 6 0.001722178 -0.000123354 -0.001610826 7 1 0.000054875 -0.000273300 0.001898856 8 1 0.000199547 -0.000062169 -0.000175905 9 1 -0.000123636 0.000253662 -0.000247311 10 6 -0.000455716 -0.000270430 0.007153738 11 6 -0.000454966 0.000271964 0.007150509 12 1 -0.000123507 -0.000253553 -0.000246790 13 1 0.000200886 0.000062353 -0.000176119 14 6 -0.001674691 0.000063226 -0.007018148 15 6 -0.001675730 -0.000066576 -0.007017083 16 1 0.000054882 0.000274040 0.001898164 17 1 -0.000071808 0.000095963 -0.000860231 18 1 -0.000071997 -0.000096227 -0.000860017 19 1 0.000365669 -0.000031481 0.000141547 20 1 0.000365922 0.000031359 0.000141286 21 1 -0.000117348 0.000431736 -0.000052696 22 1 0.000034135 -0.000062177 -0.000246085 23 1 0.000034163 0.000061924 -0.000247083 24 1 -0.000117360 -0.000431285 -0.000052542 ------------------------------------------------------------------- Cartesian Forces: Max 0.007153738 RMS 0.001915963 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 = 0.000000039 at pt 22 Maximum DWI gradient std dev = 0.006078481 at pt 47 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 = 0.18217 NET REACTION COORDINATE UP TO THIS POINT = 3.46588 # 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 2.453712 -0.770792 0.165888 2 6 0 1.168087 -1.376691 -0.414972 3 6 0 -0.049745 -0.782226 0.307393 4 6 0 -0.049886 0.782332 0.307287 5 6 0 1.168170 1.376824 -0.414674 6 6 0 2.453478 0.770784 0.166718 7 1 0 -1.322678 -2.462682 -0.355612 8 1 0 2.595179 -1.136245 1.201419 9 1 0 1.183836 -2.476194 -0.298247 10 6 0 -1.354642 -1.409811 -0.089085 11 6 0 -1.354727 1.409703 -0.089693 12 1 0 1.183915 2.476318 -0.297889 13 1 0 2.593832 1.135187 1.202775 14 6 0 -2.508404 0.730600 0.029822 15 6 0 -2.508348 -0.730717 0.030195 16 1 0 -1.322771 2.462439 -0.356737 17 1 0 -3.478273 1.218995 -0.031757 18 1 0 -3.478188 -1.219216 -0.031046 19 1 0 0.058832 1.070559 1.395693 20 1 0 0.059428 -1.070294 1.395788 21 1 0 1.105291 -1.185369 -1.502010 22 1 0 3.324512 -1.143313 -0.404674 23 1 0 3.324706 1.144193 -0.402602 24 1 0 1.105786 1.185549 -1.501740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535364 0.000000 3 C 2.507479 1.535681 0.000000 4 C 2.949608 2.581956 1.564558 0.000000 5 C 2.569422 2.753515 2.581898 1.535679 0.000000 6 C 1.541577 2.569483 2.949196 2.507334 1.535356 7 H 4.170800 2.717869 2.209946 3.548175 4.577075 8 H 1.107200 2.169591 2.814292 3.387739 3.311137 9 H 2.176327 1.105794 2.181295 3.536485 3.854809 10 C 3.870002 2.543907 1.501270 2.581664 3.773052 11 C 4.395917 3.772849 2.581706 1.501265 2.543954 12 H 3.517271 3.854820 3.536438 2.181305 1.105791 13 H 2.174287 3.310495 3.386249 2.813476 2.169572 14 C 5.186066 4.260880 2.900119 2.474666 3.759305 15 C 4.964077 3.759207 2.474716 2.900023 4.261036 16 H 4.998874 4.576755 3.548171 2.209961 2.717849 17 H 6.259933 5.336019 3.984308 3.472674 4.664865 18 H 5.952084 4.664769 3.472710 3.984209 5.336220 19 H 3.261663 3.240060 2.151511 1.131160 2.145195 20 H 2.708311 2.145194 1.131153 2.151513 3.239672 21 H 2.184490 1.105531 2.184164 2.912016 2.784078 22 H 1.105716 2.169041 3.467425 3.949881 3.316777 23 H 2.179215 3.317530 3.949950 3.467384 2.169080 24 H 2.902612 2.783885 2.912104 2.184202 1.105527 6 7 8 9 10 6 C 0.000000 7 H 4.998748 0.000000 8 H 2.174268 4.419659 0.000000 9 H 3.517250 2.507206 2.456899 0.000000 10 C 4.395703 1.086552 4.164292 2.761302 0.000000 11 C 3.869934 3.881636 4.873456 4.646287 2.819513 12 H 2.176349 5.538958 4.158148 4.952512 4.646490 13 H 1.107204 5.541865 2.271432 4.157309 4.871997 14 C 4.963932 3.428054 5.559164 4.901406 2.434474 15 C 5.185833 2.134096 5.251877 4.097168 1.344036 16 H 4.170822 4.925121 5.543348 5.538645 3.881620 17 H 5.951970 4.278577 6.629834 5.954888 3.379899 18 H 6.259702 2.509537 6.197713 4.835892 2.132872 19 H 2.708242 4.178448 3.367608 4.088340 3.217873 20 H 3.260622 2.629898 2.544044 2.471963 2.078393 21 H 2.903239 2.973346 3.087185 1.766761 2.845698 22 H 2.179211 4.831099 1.763948 2.523964 4.697351 23 H 1.105711 5.883020 2.881924 4.207305 5.340180 24 H 2.184504 4.529970 3.862135 3.855236 3.845151 11 12 13 14 15 11 C 0.000000 12 H 2.761470 0.000000 13 H 4.163766 2.457334 0.000000 14 C 1.344037 4.097334 5.250935 0.000000 15 C 2.434463 4.901583 5.557767 1.461317 0.000000 16 H 1.086549 2.507415 4.419666 2.134109 3.428054 17 H 2.132879 4.836081 6.196898 1.087643 2.178525 18 H 3.379902 5.955114 6.628344 2.178524 1.087645 19 H 2.078350 2.471880 2.543151 2.927776 3.420467 20 H 3.218210 4.087966 3.365204 3.420942 2.928077 21 H 3.844570 3.855391 3.862201 4.367635 3.951297 22 H 5.339699 4.206577 2.882594 6.141925 5.863583 23 H 4.697392 2.523590 1.763942 5.863720 6.142240 24 H 2.845741 1.766762 3.087267 3.951586 4.368165 16 17 18 19 20 16 H 0.000000 17 H 2.509573 0.000000 18 H 4.278608 2.438211 0.000000 19 H 2.630051 3.817166 4.448501 0.000000 20 H 4.178759 4.449052 3.817429 2.140853 0.000000 21 H 4.529198 5.380675 4.813850 3.818504 3.082905 22 H 5.882261 7.210926 6.813376 4.336730 3.729312 23 H 4.831036 6.813489 7.211318 3.728970 4.335919 24 H 2.973108 4.814101 5.381324 3.082930 3.818293 21 22 23 24 21 H 0.000000 22 H 2.476057 0.000000 23 H 3.400200 2.287507 0.000000 24 H 2.370918 3.398514 2.476574 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6276660 1.0966897 0.8226878 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8612491816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000140 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.241901895912E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.75D-03 Max=8.06D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.08D-03 Max=1.51D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.66D-04 Max=2.70D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.10D-05 Max=2.92D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.37D-06 Max=5.60D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.22D-06 Max=1.62D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.74D-07 Max=1.27D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.34D-08 Max=3.83D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.44D-09 Max=3.56D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369356 0.000077533 -0.001694744 2 6 -0.000384268 0.002468091 -0.000959901 3 6 0.000393594 0.000566234 0.002586111 4 6 0.000393611 -0.000566767 0.002587124 5 6 -0.000382841 -0.002466494 -0.000956780 6 6 0.001373069 -0.000077462 -0.001697029 7 1 0.000001485 -0.000225150 0.001575205 8 1 0.000180994 -0.000050460 -0.000178125 9 1 -0.000066834 0.000188675 -0.000307778 10 6 -0.000478816 -0.000549850 0.006482717 11 6 -0.000478234 0.000551213 0.006479651 12 1 -0.000066637 -0.000188551 -0.000307178 13 1 0.000182277 0.000050673 -0.000178392 14 6 -0.001171850 0.000061532 -0.006524593 15 6 -0.001172702 -0.000064762 -0.006523419 16 1 0.000001511 0.000225757 0.001574577 17 1 -0.000044297 0.000054913 -0.000874560 18 1 -0.000044471 -0.000055224 -0.000874337 19 1 0.000339533 0.000000836 0.000172543 20 1 0.000339787 -0.000000928 0.000172291 21 1 -0.000162201 0.000425583 -0.000030190 22 1 0.000020058 -0.000043208 -0.000246059 23 1 0.000020116 0.000042878 -0.000247062 24 1 -0.000162240 -0.000425061 -0.000030072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006524593 RMS 0.001743874 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 = 0.000000032 at pt 73 Maximum DWI gradient std dev = 0.005687841 at pt 71 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 = 0.18238 NET REACTION COORDINATE UP TO THIS POINT = 3.64826 # 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 2.455729 -0.770691 0.162987 2 6 0 1.167335 -1.373016 -0.416446 3 6 0 -0.049096 -0.781571 0.311998 4 6 0 -0.049237 0.781676 0.311894 5 6 0 1.167420 1.373153 -0.416143 6 6 0 2.455501 0.770682 0.163814 7 1 0 -1.322666 -2.468361 -0.327109 8 1 0 2.598624 -1.137153 1.197862 9 1 0 1.182699 -2.472956 -0.304479 10 6 0 -1.355225 -1.410800 -0.078771 11 6 0 -1.355309 1.410695 -0.079384 12 1 0 1.182783 2.473082 -0.304109 13 1 0 2.597301 1.136099 1.199212 14 6 0 -2.510121 0.730590 0.019307 15 6 0 -2.510067 -0.730712 0.019682 16 1 0 -1.322758 2.468129 -0.328247 17 1 0 -3.479114 1.219866 -0.049127 18 1 0 -3.479032 -1.220093 -0.048411 19 1 0 0.065284 1.070828 1.399467 20 1 0 0.065886 -1.070565 1.399557 21 1 0 1.101669 -1.177144 -1.502510 22 1 0 3.324748 -1.144067 -0.409627 23 1 0 3.324943 1.144939 -0.407575 24 1 0 1.102163 1.177334 -1.502238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535740 0.000000 3 C 2.509277 1.536276 0.000000 4 C 2.950740 2.579385 1.563248 0.000000 5 C 2.567333 2.746170 2.579329 1.536273 0.000000 6 C 1.541374 2.567395 2.950332 2.509135 1.535732 7 H 4.171156 2.721740 2.208098 3.548618 4.578830 8 H 1.107103 2.170301 2.814536 3.387921 3.309832 9 H 2.176427 1.105730 2.181317 3.534149 3.847760 10 C 3.871893 2.545341 1.501533 2.581701 3.771996 11 C 4.397863 3.771789 2.581744 1.501528 2.545384 12 H 3.515769 3.847770 3.534103 2.181326 1.105727 13 H 2.174776 3.309202 3.386448 2.813736 2.170283 14 C 5.189812 4.258958 2.903265 2.478744 3.758566 15 C 4.968024 3.758464 2.478793 2.903170 4.259120 16 H 5.000823 4.578509 3.548617 2.208112 2.721706 17 H 6.263359 5.333615 3.987629 3.476550 4.663526 18 H 5.955505 4.663428 3.476587 3.987530 5.333823 19 H 3.261027 3.237968 2.151060 1.131167 2.145354 20 H 2.707467 2.145352 1.131160 2.151061 3.237577 21 H 2.184620 1.105537 2.184760 2.907511 2.772820 22 H 1.105664 2.169538 3.469146 3.951311 3.315193 23 H 2.179613 3.315939 3.951376 3.469104 2.169576 24 H 2.898261 2.772630 2.907604 2.184797 1.105534 6 7 8 9 10 6 C 0.000000 7 H 5.000695 0.000000 8 H 2.174758 4.412954 0.000000 9 H 3.515752 2.505471 2.458910 0.000000 10 C 4.397653 1.086815 4.163844 2.760467 0.000000 11 C 3.871826 3.887095 4.874061 4.644878 2.821495 12 H 2.176448 5.540367 4.158644 4.946038 4.645084 13 H 1.107107 5.539669 2.273253 4.157820 4.872618 14 C 4.967886 3.429773 5.565674 4.899435 2.434945 15 C 5.189588 2.132981 5.258519 4.095976 1.343828 16 H 4.171174 4.936490 5.541146 5.540054 3.887079 17 H 5.955398 4.281421 6.636973 5.952700 3.381152 18 H 6.263139 2.507142 6.204674 4.833940 2.132568 19 H 2.707409 4.175324 3.366546 4.087842 3.218931 20 H 3.259987 2.619787 2.541628 2.473401 2.078647 21 H 2.898883 2.987676 3.087795 1.766627 2.849203 22 H 2.179608 4.833117 1.763894 2.522970 4.699230 23 H 1.105660 5.887502 2.883212 4.205830 5.342648 24 H 2.184632 4.533412 3.858339 3.842620 3.842324 11 12 13 14 15 11 C 0.000000 12 H 2.760630 0.000000 13 H 4.163333 2.459341 0.000000 14 C 1.343828 4.096147 5.257602 0.000000 15 C 2.434934 4.899621 5.564305 1.461302 0.000000 16 H 1.086812 2.505662 4.412970 2.132995 3.429773 17 H 2.132575 4.834134 6.203885 1.087667 2.179115 18 H 3.381154 5.952936 6.635513 2.179114 1.087669 19 H 2.078604 2.473315 2.540762 2.941652 3.432461 20 H 3.219272 4.087465 3.364159 3.432938 2.941954 21 H 3.841736 3.842772 3.858408 4.358945 3.944744 22 H 5.342172 4.205107 2.883869 6.143617 5.865172 23 H 4.699266 2.522602 1.763889 5.865313 6.143937 24 H 2.849235 1.766628 3.087874 3.945032 4.359483 16 17 18 19 20 16 H 0.000000 17 H 2.507177 0.000000 18 H 4.281449 2.439959 0.000000 19 H 2.619944 3.831892 4.461710 0.000000 20 H 4.175643 4.462262 3.832156 2.141393 0.000000 21 H 4.532632 5.370433 4.806149 3.814307 3.083212 22 H 5.886756 7.211843 6.813786 4.336207 3.728100 23 H 4.833038 6.813904 7.212243 3.727770 4.335394 24 H 2.987415 4.806396 5.371091 3.083237 3.814097 21 22 23 24 21 H 0.000000 22 H 2.477412 0.000000 23 H 3.396160 2.289007 0.000000 24 H 2.354478 3.394494 2.477920 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6303844 1.0955549 0.8223337 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8439987986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000116 0.000000 0.000001 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233134063895E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0007 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.75D-03 Max=8.07D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.07D-03 Max=1.47D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.65D-04 Max=2.69D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.09D-05 Max=2.85D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.37D-06 Max=5.56D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.22D-06 Max=1.61D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.73D-07 Max=1.27D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 28 RMS=3.33D-08 Max=3.81D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=3.49D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050275 0.000044595 -0.001764749 2 6 -0.000518652 0.001953775 -0.000795952 3 6 0.000371954 0.000242414 0.002879647 4 6 0.000371860 -0.000242642 0.002880637 5 6 -0.000517225 -0.001952034 -0.000792955 6 6 0.001053941 -0.000044804 -0.001767312 7 1 -0.000013323 -0.000184199 0.001334590 8 1 0.000164365 -0.000040644 -0.000180149 9 1 -0.000053503 0.000149124 -0.000310607 10 6 -0.000388146 -0.000619063 0.005824181 11 6 -0.000387675 0.000620248 0.005821378 12 1 -0.000053265 -0.000148982 -0.000309965 13 1 0.000165608 0.000040868 -0.000180457 14 6 -0.000716459 0.000066908 -0.006058760 15 6 -0.000717186 -0.000070042 -0.006057504 16 1 -0.000013290 0.000184709 0.001334029 17 1 -0.000011831 0.000030494 -0.000858997 18 1 -0.000011990 -0.000030833 -0.000858760 19 1 0.000308930 0.000019986 0.000190890 20 1 0.000309173 -0.000020055 0.000190650 21 1 -0.000197720 0.000394424 -0.000010358 22 1 0.000000927 -0.000032386 -0.000249100 23 1 0.000001011 0.000031992 -0.000250106 24 1 -0.000197779 -0.000393850 -0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058760 RMS 0.001600507 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 = 0.000000029 at pt 15 Maximum DWI gradient std dev = 0.005486870 at pt 71 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 = 0.18247 NET REACTION COORDINATE UP TO THIS POINT = 3.83073 # 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 2.457391 -0.770627 0.159700 2 6 0 1.166238 -1.369779 -0.417729 3 6 0 -0.048433 -0.781255 0.317440 4 6 0 -0.048574 0.781360 0.317337 5 6 0 1.166325 1.369919 -0.417421 6 6 0 2.457169 0.770618 0.160521 7 1 0 -1.322779 -2.473474 -0.300426 8 1 0 2.602077 -1.137953 1.193927 9 1 0 1.181525 -2.470140 -0.310981 10 6 0 -1.355640 -1.411922 -0.068660 11 6 0 -1.355724 1.411818 -0.069278 12 1 0 1.181614 2.470269 -0.310596 13 1 0 2.600782 1.136904 1.195271 14 6 0 -2.511228 0.730585 0.008617 15 6 0 -2.511175 -0.730712 0.008994 16 1 0 -1.322871 2.473251 -0.301576 17 1 0 -3.479395 1.220436 -0.067579 18 1 0 -3.479316 -1.220671 -0.066858 19 1 0 0.071661 1.071435 1.403906 20 1 0 0.072268 -1.071173 1.403992 21 1 0 1.097021 -1.168970 -1.502700 22 1 0 3.324567 -1.144708 -0.415146 23 1 0 3.324764 1.145571 -0.413117 24 1 0 1.097514 1.169174 -1.502426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536061 0.000000 3 C 2.510806 1.536964 0.000000 4 C 2.951842 2.577497 1.562615 0.000000 5 C 2.565512 2.739698 2.577442 1.536962 0.000000 6 C 1.541244 2.565575 2.951437 2.510669 1.536053 7 H 4.171461 2.725272 2.206654 3.549532 4.580502 8 H 1.107018 2.170902 2.814368 3.387938 3.308662 9 H 2.176631 1.105632 2.181752 3.532730 3.841564 10 C 3.873321 2.546271 1.501867 2.582228 3.771019 11 C 4.399470 3.770808 2.582272 1.501862 2.546309 12 H 3.514569 3.841574 3.532684 2.181760 1.105629 13 H 2.175234 3.308043 3.386482 2.813586 2.170883 14 C 5.192651 4.256413 2.906267 2.482448 3.756947 15 C 4.971011 3.756842 2.482497 2.906173 4.256582 16 H 5.002589 4.580179 3.549533 2.206668 2.725227 17 H 6.265892 5.330452 3.990802 3.480155 4.661271 18 H 5.958050 4.661171 3.480191 3.990705 5.330669 19 H 3.260820 3.236662 2.151114 1.131031 2.145837 20 H 2.706917 2.145834 1.131024 2.151116 3.236269 21 H 2.184687 1.105567 2.185246 2.903225 2.761991 22 H 1.105613 2.170034 3.470722 3.952765 3.313814 23 H 2.179970 3.314551 3.952826 3.470680 2.170071 24 H 2.893917 2.761806 2.903323 2.185282 1.105563 6 7 8 9 10 6 C 0.000000 7 H 5.002461 0.000000 8 H 2.175217 4.406950 0.000000 9 H 3.514555 2.504328 2.461187 0.000000 10 C 4.399264 1.087055 4.163257 2.759665 0.000000 11 C 3.873254 3.892302 4.874547 4.643883 2.823740 12 H 2.176651 5.541903 4.159396 4.940409 4.644093 13 H 1.107022 5.537714 2.274858 4.158588 4.873121 14 C 4.970880 3.431313 5.571560 4.897264 2.435506 15 C 5.192437 2.131958 5.264528 4.094389 1.343628 16 H 4.171475 4.946725 5.539183 5.541588 3.892286 17 H 5.957950 4.283711 6.643621 5.950106 3.382254 18 H 6.265684 2.504940 6.211262 4.831585 2.132271 19 H 2.706871 4.173199 3.365783 4.088446 3.220668 20 H 3.259780 2.611062 2.539394 2.475619 2.079359 21 H 2.894531 3.000438 3.088358 1.766459 2.851499 22 H 2.179964 4.834936 1.763846 2.521954 4.700617 23 H 1.105609 5.891507 2.884328 4.204435 5.344680 24 H 2.184697 4.535583 3.854460 3.830301 3.838712 11 12 13 14 15 11 C 0.000000 12 H 2.759825 0.000000 13 H 4.162763 2.461612 0.000000 14 C 1.343628 4.094567 5.263638 0.000000 15 C 2.435494 4.897460 5.570219 1.461297 0.000000 16 H 1.087052 2.504503 4.406975 2.131970 3.431312 17 H 2.132278 4.831785 6.210500 1.087708 2.179517 18 H 3.382255 5.950354 6.642193 2.179516 1.087709 19 H 2.079316 2.475531 2.538556 2.955389 3.444496 20 H 3.221013 4.088065 3.363414 3.444975 2.955691 21 H 3.838115 3.830449 3.854530 4.348776 3.936543 22 H 5.344209 4.203718 2.884972 6.144331 5.865763 23 H 4.700647 2.521593 1.763841 5.865908 6.144656 24 H 2.851520 1.766460 3.088434 3.936830 4.349322 16 17 18 19 20 16 H 0.000000 17 H 2.504974 0.000000 18 H 4.283737 2.441106 0.000000 19 H 2.611221 3.846748 4.475079 0.000000 20 H 4.173526 4.475634 3.847012 2.142608 0.000000 21 H 4.534794 5.358397 4.796581 3.810399 3.083593 22 H 5.890773 7.211699 6.813216 4.336086 3.727214 23 H 4.834841 6.813339 7.212108 3.726895 4.335271 24 H 3.000154 4.796823 5.359067 3.083617 3.810190 21 22 23 24 21 H 0.000000 22 H 2.478976 0.000000 23 H 3.392217 2.290280 0.000000 24 H 2.338145 3.390574 2.479475 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6320395 1.0947435 0.8221291 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8267154623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000087 0.000000 -0.000079 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.225122683183E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.74D-03 Max=8.09D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.07D-03 Max=1.43D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.65D-04 Max=2.68D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.08D-05 Max=2.78D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.36D-06 Max=5.51D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.21D-06 Max=1.60D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-07 Max=1.26D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 28 RMS=3.32D-08 Max=3.80D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.38D-09 Max=3.39D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000774284 0.000025612 -0.001816918 2 6 -0.000673730 0.001592646 -0.000605976 3 6 0.000345635 0.000105545 0.003034295 4 6 0.000345494 -0.000105518 0.003035268 5 6 -0.000672296 -0.001590774 -0.000603122 6 6 0.000777931 -0.000026047 -0.001819684 7 1 -0.000012590 -0.000148013 0.001147354 8 1 0.000151959 -0.000032563 -0.000182058 9 1 -0.000057315 0.000122651 -0.000282730 10 6 -0.000258707 -0.000582931 0.005201074 11 6 -0.000258314 0.000583932 0.005198574 12 1 -0.000057054 -0.000122492 -0.000282073 13 1 0.000153172 0.000032792 -0.000182395 14 6 -0.000325299 0.000070298 -0.005623375 15 6 -0.000325940 -0.000073350 -0.005622056 16 1 -0.000012555 0.000148451 0.001146854 17 1 0.000020009 0.000016829 -0.000824515 18 1 0.000019856 -0.000017181 -0.000824266 19 1 0.000277047 0.000030389 0.000201338 20 1 0.000277274 -0.000030440 0.000201111 21 1 -0.000224711 0.000350586 0.000006595 22 1 -0.000019737 -0.000025717 -0.000254473 23 1 -0.000019631 0.000025276 -0.000255479 24 1 -0.000224780 -0.000349981 0.000006659 ------------------------------------------------------------------- Cartesian Forces: Max 0.005623375 RMS 0.001474831 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 = 0.000000029 at pt 23 Maximum DWI gradient std dev = 0.005470911 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 = 0.18250 NET REACTION COORDINATE UP TO THIS POINT = 4.01323 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458700 -0.770584 0.156030 2 6 0 1.164745 -1.366881 -0.418738 3 6 0 -0.047769 -0.781094 0.323581 4 6 0 -0.047910 0.781199 0.323481 5 6 0 1.164835 1.367025 -0.418424 6 6 0 2.458486 0.770574 0.156845 7 1 0 -1.322821 -2.478042 -0.275279 8 1 0 2.605604 -1.138651 1.189602 9 1 0 1.180085 -2.467626 -0.317214 10 6 0 -1.355825 -1.413040 -0.058837 11 6 0 -1.355908 1.412938 -0.059460 12 1 0 1.180181 2.467759 -0.316813 13 1 0 2.604337 1.137609 1.190938 14 6 0 -2.511723 0.730581 -0.002198 15 6 0 -2.511672 -0.730715 -0.001818 16 1 0 -1.322912 2.477827 -0.276441 17 1 0 -3.479047 1.220828 -0.086744 18 1 0 -3.478972 -1.221071 -0.086016 19 1 0 0.077855 1.072274 1.408920 20 1 0 0.078467 -1.072014 1.409001 21 1 0 1.091407 -1.161170 -1.502565 22 1 0 3.323894 -1.145274 -0.421308 23 1 0 3.324094 1.146126 -0.419303 24 1 0 1.091898 1.161388 -1.502289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536310 0.000000 3 C 2.512086 1.537652 0.000000 4 C 2.952824 2.575979 1.562292 0.000000 5 C 2.563875 2.733906 2.575926 1.537650 0.000000 6 C 1.541158 2.563938 2.952421 2.511953 1.536301 7 H 4.171492 2.728231 2.205453 3.550572 4.581862 8 H 1.106944 2.171387 2.813935 3.387791 3.307563 9 H 2.176871 1.105523 2.182346 3.531759 3.836016 10 C 3.874212 2.546553 1.502202 2.582923 3.769853 11 C 4.400618 3.769637 2.582968 1.502197 2.546588 12 H 3.513553 3.836025 3.531715 2.182354 1.105520 13 H 2.175648 3.306955 3.386354 2.813170 2.171369 14 C 5.194578 4.253148 2.909014 2.485760 3.754382 15 C 4.973038 3.754273 2.485807 2.908921 4.253325 16 H 5.003978 4.581535 3.550575 2.205467 2.728173 17 H 6.267496 5.326468 3.993711 3.483426 4.658007 18 H 5.959654 4.657904 3.483461 3.993615 5.326695 19 H 3.261025 3.235915 2.151445 1.130806 2.146530 20 H 2.706715 2.146526 1.130799 2.151446 3.235519 21 H 2.184716 1.105612 2.185632 2.899186 2.751821 22 H 1.105564 2.170493 3.472118 3.954121 3.312580 23 H 2.180297 3.313306 3.954177 3.472077 2.170529 24 H 2.889755 2.751642 2.899289 2.185668 1.105608 6 7 8 9 10 6 C 0.000000 7 H 5.003851 0.000000 8 H 2.175631 4.401405 0.000000 9 H 3.513542 2.503279 2.463487 0.000000 10 C 4.400416 1.087274 4.162549 2.758578 0.000000 11 C 3.874148 3.897101 4.874868 4.642895 2.825979 12 H 2.176891 5.543256 4.160206 4.935384 4.643111 13 H 1.106948 5.535819 2.276261 4.159414 4.873462 14 C 4.972914 3.432685 5.576868 4.894611 2.436067 15 C 5.194373 2.131032 5.269953 4.092115 1.343428 16 H 4.171502 4.955869 5.537277 5.542938 3.897087 17 H 5.959561 4.285615 6.649751 5.946875 3.383210 18 H 6.267300 2.502955 6.217400 4.828475 2.131981 19 H 2.706681 4.171710 3.365384 4.089663 3.222816 20 H 3.259987 2.603329 2.537518 2.478127 2.080395 21 H 2.890360 3.011458 3.088861 1.766281 2.852496 22 H 2.180290 4.836275 1.763807 2.520985 4.701368 23 H 1.105560 5.894842 2.885310 4.203142 5.346112 24 H 2.184725 4.536725 3.850683 3.818628 3.834395 11 12 13 14 15 11 C 0.000000 12 H 2.758735 0.000000 13 H 4.162072 2.463906 0.000000 14 C 1.343428 4.092301 5.269091 0.000000 15 C 2.436055 4.894817 5.575558 1.461297 0.000000 16 H 1.087271 2.503439 4.401440 2.131044 3.432683 17 H 2.131988 4.828683 6.216668 1.087753 2.179805 18 H 3.383211 5.947137 6.648356 2.179804 1.087754 19 H 2.080353 2.478035 2.536710 2.968825 3.456386 20 H 3.223165 4.089278 3.363034 3.456865 2.969127 21 H 3.833788 3.818771 3.850753 4.337323 3.926794 22 H 5.345646 4.202432 2.885941 6.144015 5.865293 23 H 4.701393 2.520631 1.763802 5.865443 6.144347 24 H 2.852505 1.766282 3.088933 3.927080 4.337878 16 17 18 19 20 16 H 0.000000 17 H 2.502989 0.000000 18 H 4.285640 2.441899 0.000000 19 H 2.603492 3.861429 4.488350 0.000000 20 H 4.172044 4.488907 3.861692 2.144288 0.000000 21 H 4.535925 5.344859 4.785244 3.806876 3.084025 22 H 5.894121 7.210436 6.811546 4.336362 3.726687 23 H 4.836167 6.811675 7.210854 3.726383 4.335543 24 H 3.011150 4.785483 5.345540 3.084050 3.806670 21 22 23 24 21 H 0.000000 22 H 2.480598 0.000000 23 H 3.388505 2.291402 0.000000 24 H 2.322558 3.386889 2.481087 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6330012 1.0942880 0.8221171 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8164507700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000059 0.000000 -0.000133 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217772654344E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.74D-03 Max=8.10D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=1.45D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.64D-04 Max=2.66D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.07D-05 Max=2.72D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.35D-06 Max=5.47D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.20D-06 Max=1.59D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-07 Max=1.27D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.31D-08 Max=3.79D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.35D-09 Max=3.28D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547680 0.000016012 -0.001851446 2 6 -0.000811016 0.001313900 -0.000409872 3 6 0.000316208 0.000049361 0.003095355 4 6 0.000316057 -0.000049123 0.003096315 5 6 -0.000809571 -0.001311931 -0.000407163 6 6 0.000551317 -0.000016606 -0.001854341 7 1 -0.000007347 -0.000116909 0.000994780 8 1 0.000144129 -0.000025883 -0.000183688 9 1 -0.000065586 0.000102425 -0.000241129 10 6 -0.000133443 -0.000506271 0.004626086 11 6 -0.000133110 0.000507102 0.004623866 12 1 -0.000065311 -0.000102255 -0.000240472 13 1 0.000145317 0.000026114 -0.000184044 14 6 -0.000004368 0.000070962 -0.005216071 15 6 -0.000004970 -0.000073934 -0.005214726 16 1 -0.000007315 0.000117285 0.000994338 17 1 0.000047830 0.000009128 -0.000780214 18 1 0.000047684 -0.000009484 -0.000779954 19 1 0.000245712 0.000035684 0.000206370 20 1 0.000245922 -0.000035721 0.000206154 21 1 -0.000243819 0.000301977 0.000021073 22 1 -0.000039115 -0.000020813 -0.000260668 23 1 -0.000038990 0.000020337 -0.000261670 24 1 -0.000243894 -0.000301357 0.000021121 ------------------------------------------------------------------- Cartesian Forces: Max 0.005216071 RMS 0.001363279 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 = 0.000000026 at pt 15 Maximum DWI gradient std dev = 0.005556404 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18251 NET REACTION COORDINATE UP TO THIS POINT = 4.19573 # 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 2.459686 -0.770552 0.151987 2 6 0 1.162860 -1.364284 -0.419412 3 6 0 -0.047117 -0.781000 0.330310 4 6 0 -0.047258 0.781106 0.330212 5 6 0 1.162954 1.364432 -0.419092 6 6 0 2.459480 0.770541 0.152796 7 1 0 -1.322729 -2.482097 -0.251512 8 1 0 2.609288 -1.139255 1.184879 9 1 0 1.178312 -2.465366 -0.322838 10 6 0 -1.355772 -1.414089 -0.049357 11 6 0 -1.355854 1.413989 -0.049984 12 1 0 1.178414 2.465503 -0.322421 13 1 0 2.608052 1.138218 1.186206 14 6 0 -2.511640 0.730577 -0.013095 15 6 0 -2.511590 -0.730717 -0.012712 16 1 0 -1.322819 2.481890 -0.252686 17 1 0 -3.478065 1.221113 -0.106365 18 1 0 -3.477994 -1.221366 -0.105630 19 1 0 0.083791 1.073277 1.414435 20 1 0 0.084409 -1.073017 1.414510 21 1 0 1.084907 -1.153962 -1.502088 22 1 0 3.322707 -1.145776 -0.428165 23 1 0 3.322911 1.146616 -0.426186 24 1 0 1.085397 1.154196 -1.501811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536480 0.000000 3 C 2.513159 1.538294 0.000000 4 C 2.953672 2.574689 1.562107 0.000000 5 C 2.562382 2.728716 2.574637 1.538291 0.000000 6 C 1.541093 2.562444 2.953273 2.513031 1.536471 7 H 4.171194 2.730540 2.204412 3.551580 4.582847 8 H 1.106883 2.171760 2.813383 3.387548 3.306517 9 H 2.177102 1.105417 2.182972 3.531017 3.831038 10 C 3.874584 2.546160 1.502507 2.583634 3.768404 11 C 4.401290 3.768182 2.583679 1.502502 2.546191 12 H 3.512658 3.831046 3.530973 2.182978 1.105414 13 H 2.176011 3.305919 3.386131 2.812637 2.171742 14 C 5.195644 4.249175 2.911472 2.488692 3.750899 15 C 4.974163 3.750786 2.488738 2.911381 4.249361 16 H 5.004946 4.582516 3.551585 2.204425 2.730471 17 H 6.268203 5.321698 3.996317 3.486351 4.653751 18 H 5.960339 4.653645 3.486385 3.996223 5.321936 19 H 3.261649 3.235596 2.151931 1.130521 2.147367 20 H 2.706915 2.147362 1.130514 2.151932 3.235199 21 H 2.184716 1.105667 2.185924 2.895446 2.742495 22 H 1.105520 2.170889 3.473335 3.955335 3.311459 23 H 2.180590 3.312172 3.955386 3.473295 2.170924 24 H 2.885892 2.742322 2.895555 2.185958 1.105664 6 7 8 9 10 6 C 0.000000 7 H 5.004819 0.000000 8 H 2.175996 4.396271 0.000000 9 H 3.512650 2.502113 2.465659 0.000000 10 C 4.401093 1.087473 4.161799 2.757092 0.000000 11 C 3.874521 3.901435 4.875069 4.641750 2.828079 12 H 2.177121 5.544320 4.160965 4.930869 4.641972 13 H 1.106886 5.533963 2.277474 4.160191 4.873683 14 C 4.974048 3.433894 5.581695 4.891394 2.436584 15 C 5.195450 2.130198 5.274895 4.089078 1.343225 16 H 4.171201 4.963987 5.535409 5.543999 3.901421 17 H 5.960254 4.287226 6.655413 5.942966 3.384032 18 H 6.268019 2.501178 6.223115 4.824510 2.131697 19 H 2.706895 4.170654 3.365431 4.091220 3.225216 20 H 3.260612 2.596377 2.536165 2.480653 2.081672 21 H 2.886486 3.020694 3.089295 1.766108 2.852194 22 H 2.180584 4.837048 1.763780 2.520087 4.701452 23 H 1.105516 5.897460 2.886173 4.201952 5.346895 24 H 2.184724 4.537063 3.847137 3.807865 3.829493 11 12 13 14 15 11 C 0.000000 12 H 2.757248 0.000000 13 H 4.161342 2.466070 0.000000 14 C 1.343225 4.089273 5.274063 0.000000 15 C 2.436572 4.891613 5.580417 1.461295 0.000000 16 H 1.087470 2.502259 4.396318 2.130210 3.433891 17 H 2.131704 4.824727 6.222414 1.087797 2.180021 18 H 3.384032 5.943243 6.654053 2.180019 1.087799 19 H 2.081630 2.480556 2.535389 2.981870 3.468017 20 H 3.225569 4.090831 3.363102 3.468498 2.982170 21 H 3.828876 3.808002 3.847205 4.324782 3.915631 22 H 5.346433 4.201251 2.886790 6.142686 5.863778 23 H 4.701474 2.519741 1.763775 5.863934 6.143024 24 H 2.852192 1.766108 3.089364 3.915917 4.325347 16 17 18 19 20 16 H 0.000000 17 H 2.501211 0.000000 18 H 4.287249 2.442479 0.000000 19 H 2.596543 3.875759 4.501366 0.000000 20 H 4.170994 4.501924 3.876022 2.146293 0.000000 21 H 4.536251 5.330079 4.772285 3.803805 3.084493 22 H 5.896751 7.208067 6.808764 4.337043 3.726569 23 H 4.836928 6.808900 7.208495 3.726280 4.336223 24 H 3.020363 4.772519 5.330774 3.084518 3.803601 21 22 23 24 21 H 0.000000 22 H 2.482161 0.000000 23 H 3.385097 2.292393 0.000000 24 H 2.308158 3.383510 2.482639 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6334537 1.0941794 0.8223012 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8155235571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000032 0.000000 -0.000171 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.211007152233E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.74D-03 Max=8.11D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=1.48D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.63D-04 Max=2.65D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.06D-05 Max=2.65D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.33D-06 Max=5.42D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.19D-06 Max=1.59D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-07 Max=1.27D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.31D-08 Max=3.77D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.34D-09 Max=3.16D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370504 0.000011496 -0.001869070 2 6 -0.000914759 0.001081622 -0.000220221 3 6 0.000284519 0.000026495 0.003089936 4 6 0.000284379 -0.000026094 0.003090870 5 6 -0.000913302 -0.001079596 -0.000217643 6 6 0.000374131 -0.000012190 -0.001872027 7 1 -0.000002135 -0.000091083 0.000866526 8 1 0.000140195 -0.000020290 -0.000184819 9 1 -0.000073105 0.000085308 -0.000195124 10 6 -0.000031248 -0.000421964 0.004105283 11 6 -0.000030944 0.000422634 0.004103306 12 1 -0.000072824 -0.000085132 -0.000194476 13 1 0.000141355 0.000020518 -0.000185183 14 6 0.000248007 0.000069854 -0.004834375 15 6 0.000247433 -0.000072743 -0.004833036 16 1 -0.000002108 0.000091410 0.000866132 17 1 0.000070352 0.000004545 -0.000732073 18 1 0.000070209 -0.000004897 -0.000731810 19 1 0.000215968 0.000037947 0.000207373 20 1 0.000216160 -0.000037968 0.000207173 21 1 -0.000255726 0.000253125 0.000033440 22 1 -0.000055702 -0.000016668 -0.000266336 23 1 -0.000055560 0.000016172 -0.000267327 24 1 -0.000255801 -0.000252501 0.000033479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834375 RMS 0.001263564 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 = 0.000000022 at pt 15 Maximum DWI gradient std dev = 0.005679303 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18252 NET REACTION COORDINATE UP TO THIS POINT = 4.37825 # 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 2.460391 -0.770524 0.147584 2 6 0 1.160617 -1.361981 -0.419712 3 6 0 -0.046489 -0.780938 0.337526 4 6 0 -0.046630 0.781045 0.337430 5 6 0 1.160714 1.362134 -0.419386 6 6 0 2.460194 0.770511 0.148387 7 1 0 -1.322507 -2.485681 -0.229033 8 1 0 2.613215 -1.139768 1.179757 9 1 0 1.176212 -2.463350 -0.327642 10 6 0 -1.355505 -1.415044 -0.040246 11 6 0 -1.355586 1.414945 -0.040877 12 1 0 1.176323 2.463491 -0.327207 13 1 0 2.612011 1.138738 1.181075 14 6 0 -2.511029 0.730571 -0.024033 15 6 0 -2.510980 -0.730718 -0.023648 16 1 0 -1.322597 2.485482 -0.230217 17 1 0 -3.476483 1.221330 -0.126264 18 1 0 -3.476414 -1.221592 -0.125522 19 1 0 0.089417 1.074392 1.420378 20 1 0 0.090040 -1.074133 1.420449 21 1 0 1.077623 -1.147495 -1.501262 22 1 0 3.321017 -1.146214 -0.435743 23 1 0 3.321226 1.147040 -0.433791 24 1 0 1.078111 1.147747 -1.500983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536573 0.000000 3 C 2.514087 1.538871 0.000000 4 C 2.954414 2.573571 1.561982 0.000000 5 C 2.561024 2.724114 2.573521 1.538868 0.000000 6 C 1.541035 2.561085 2.954018 2.513964 1.536564 7 H 4.170602 2.732210 2.203489 3.552497 4.583481 8 H 1.106832 2.172031 2.812852 3.387302 3.305530 9 H 2.177295 1.105321 2.183566 3.530405 3.826615 10 C 3.874499 2.545129 1.502773 2.584298 3.766672 11 C 4.401531 3.766445 2.584342 1.502768 2.545157 12 H 3.511854 3.826622 3.530362 2.183571 1.105319 13 H 2.176321 3.304944 3.385904 2.812126 2.172014 14 C 5.195937 4.244564 2.913648 2.491278 3.746582 15 C 4.974479 3.746464 2.491323 2.913559 4.244759 16 H 5.005528 4.583146 3.552503 2.203502 2.732130 17 H 6.268089 5.316230 3.998629 3.488947 4.648585 18 H 5.960177 4.648475 3.488980 3.998537 5.316480 19 H 3.262704 3.235632 2.152508 1.130195 2.148303 20 H 2.707568 2.148298 1.130188 2.152508 3.235232 21 H 2.184685 1.105732 2.186122 2.892058 2.734154 22 H 1.105482 2.171207 3.474401 3.956409 3.310436 23 H 2.180846 3.311135 3.956454 3.474362 2.171240 24 H 2.882402 2.733988 2.892173 2.186155 1.105729 6 7 8 9 10 6 C 0.000000 7 H 5.005403 0.000000 8 H 2.176306 4.391592 0.000000 9 H 3.511847 2.500765 2.467610 0.000000 10 C 4.401339 1.087655 4.161120 2.755201 0.000000 11 C 3.874440 3.905302 4.875232 4.640411 2.829989 12 H 2.177314 5.545097 4.161620 4.926842 4.640640 13 H 1.106836 5.532201 2.278506 4.160863 4.873870 14 C 4.974372 3.434950 5.586158 4.887644 2.437040 15 C 5.195753 2.129447 5.279478 4.085317 1.343020 16 H 4.170608 4.971163 5.533632 5.544770 3.905288 17 H 5.960100 4.288601 6.660698 5.938433 3.384732 18 H 6.267919 2.499590 6.228486 4.819725 2.131421 19 H 2.707561 4.169917 3.366000 4.092960 3.227772 20 H 3.261668 2.590086 2.535479 2.483046 2.083134 21 H 2.882983 3.028190 3.089655 1.765949 2.850660 22 H 2.180839 4.837274 1.763765 2.519270 4.700909 23 H 1.105478 5.899394 2.886921 4.200865 5.347052 24 H 2.184692 4.536808 3.843909 3.798207 3.824152 11 12 13 14 15 11 C 0.000000 12 H 2.755358 0.000000 13 H 4.160683 2.468013 0.000000 14 C 1.343020 4.085523 5.278677 0.000000 15 C 2.437028 4.887875 5.584914 1.461288 0.000000 16 H 1.087652 2.500898 4.391652 2.129459 3.434947 17 H 2.131427 4.819953 6.227817 1.087840 2.180187 18 H 3.384731 5.938727 6.659375 2.180185 1.087841 19 H 2.083093 2.482945 2.534736 2.994472 3.479325 20 H 3.228129 4.092566 3.363693 3.479805 2.994771 21 H 3.823523 3.798338 3.843974 4.311353 3.903219 22 H 5.346594 4.200175 2.887524 6.140406 5.861284 23 H 4.700928 2.518931 1.763760 5.861446 6.140751 24 H 2.850646 1.765950 3.089719 3.903504 4.311928 16 17 18 19 20 16 H 0.000000 17 H 2.499622 0.000000 18 H 4.288623 2.442922 0.000000 19 H 2.590255 3.889644 4.514034 0.000000 20 H 4.170263 4.514593 3.889906 2.148525 0.000000 21 H 4.535982 5.314304 4.757878 3.801225 3.084979 22 H 5.898695 7.204654 6.804924 4.338147 3.726909 23 H 4.837144 6.805067 7.205093 3.726635 4.337324 24 H 3.027834 4.758108 5.315013 3.085004 3.801026 21 22 23 24 21 H 0.000000 22 H 2.483576 0.000000 23 H 3.382032 2.293255 0.000000 24 H 2.295243 3.380477 2.484042 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6334811 1.0943845 0.8226632 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8236153184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000008 0.000000 -0.000198 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204761657266E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.73D-03 Max=8.11D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.52D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.63D-04 Max=2.64D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.05D-05 Max=2.65D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.32D-06 Max=5.42D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.18D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.71D-07 Max=1.27D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.31D-08 Max=3.77D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.32D-09 Max=3.04D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238196 0.000009438 -0.001870570 2 6 -0.000981929 0.000880330 -0.000044754 3 6 0.000251323 0.000016912 0.003035082 4 6 0.000251203 -0.000016387 0.003035980 5 6 -0.000980457 -0.000878284 -0.000042298 6 6 0.000241788 -0.000010182 -0.001873524 7 1 0.000001511 -0.000070182 0.000757047 8 1 0.000139059 -0.000015551 -0.000185270 9 1 -0.000078133 0.000070118 -0.000149539 10 6 0.000042875 -0.000343794 0.003639906 11 6 0.000043157 0.000344316 0.003638140 12 1 -0.000077848 -0.000069940 -0.000148910 13 1 0.000140186 0.000015778 -0.000185640 14 6 0.000438343 0.000067876 -0.004476593 15 6 0.000437778 -0.000070669 -0.004475274 16 1 0.000001536 0.000070468 0.000756697 17 1 0.000087558 0.000001618 -0.000683425 18 1 0.000087416 -0.000001963 -0.000683169 19 1 0.000188374 0.000038272 0.000205237 20 1 0.000188552 -0.000038283 0.000205050 21 1 -0.000261268 0.000206522 0.000043909 22 1 -0.000069018 -0.000012973 -0.000270530 23 1 -0.000068864 0.000012469 -0.000271498 24 1 -0.000261339 -0.000205908 0.000043944 ------------------------------------------------------------------- Cartesian Forces: Max 0.004476593 RMS 0.001173566 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 = 0.000000019 at pt 74 Maximum DWI gradient std dev = 0.005811197 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18252 NET REACTION COORDINATE UP TO THIS POINT = 4.56077 # 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 2.460867 -0.770497 0.142843 2 6 0 1.158065 -1.359973 -0.419613 3 6 0 -0.045896 -0.780888 0.345135 4 6 0 -0.046038 0.780997 0.345041 5 6 0 1.158166 1.360131 -0.419282 6 6 0 2.460678 0.770482 0.143638 7 1 0 -1.322191 -2.488841 -0.207764 8 1 0 2.617457 -1.140195 1.174244 9 1 0 1.173831 -2.461582 -0.331497 10 6 0 -1.355062 -1.415899 -0.031512 11 6 0 -1.355142 1.415801 -0.032148 12 1 0 1.173950 2.461728 -0.331043 13 1 0 2.616286 1.139172 1.175552 14 6 0 -2.509952 0.730561 -0.034979 15 6 0 -2.509905 -0.730715 -0.034590 16 1 0 -1.322280 2.488649 -0.208959 17 1 0 -3.474352 1.221498 -0.146317 18 1 0 -3.474287 -1.221770 -0.145567 19 1 0 0.094697 1.075581 1.426683 20 1 0 0.095326 -1.075322 1.426749 21 1 0 1.069666 -1.141868 -1.500083 22 1 0 3.318857 -1.146587 -0.444042 23 1 0 3.319072 1.147398 -0.442120 24 1 0 1.070152 1.142138 -1.499803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536597 0.000000 3 C 2.514933 1.539384 0.000000 4 C 2.955095 2.572608 1.561885 0.000000 5 C 2.559803 2.720104 2.572560 1.539381 0.000000 6 C 1.540979 2.559861 2.954702 2.514816 1.536588 7 H 4.169791 2.733294 2.202664 3.553309 4.583830 8 H 1.106791 2.172213 2.812467 3.387146 3.304616 9 H 2.177436 1.105240 2.184100 3.529887 3.822753 10 C 3.874049 2.543533 1.503003 2.584896 3.764707 11 C 4.401414 3.764474 2.584940 1.502998 2.543558 12 H 3.511125 3.822760 3.529844 2.184105 1.105237 13 H 2.176575 3.304041 3.385770 2.811762 2.172195 14 C 5.195559 4.239414 2.915569 2.493558 3.741542 15 C 4.974096 3.741419 2.493602 2.915482 4.239619 16 H 5.005796 4.583490 3.553316 2.202677 2.733203 17 H 6.267254 5.310176 4.000673 3.491248 4.642623 18 H 5.959269 4.642509 3.491280 4.000584 5.310439 19 H 3.264201 3.235968 2.153136 1.129839 2.149307 20 H 2.708711 2.149301 1.129833 2.153136 3.235567 21 H 2.184619 1.105802 2.186233 2.889063 2.726896 22 H 1.105453 2.171440 3.475356 3.957366 3.309507 23 H 2.181059 3.310191 3.957406 3.475318 2.171472 24 H 2.879331 2.726738 2.889185 2.186264 1.105800 6 7 8 9 10 6 C 0.000000 7 H 5.005674 0.000000 8 H 2.176561 4.387439 0.000000 9 H 3.511120 2.499235 2.469286 0.000000 10 C 4.401228 1.087819 4.160621 2.752951 0.000000 11 C 3.873993 3.908729 4.875453 4.638902 2.831700 12 H 2.177454 5.545633 4.162145 4.923309 4.639138 13 H 1.106794 5.530610 2.279368 4.161406 4.874115 14 C 4.973999 3.435868 5.590373 4.883437 2.437432 15 C 5.195388 2.128770 5.283824 4.080926 1.342814 16 H 4.169796 4.977491 5.532024 5.545302 3.908716 17 H 5.959201 4.289778 6.665704 5.933378 3.385326 18 H 6.267098 2.498171 6.233611 4.814219 2.131153 19 H 2.708719 4.169425 3.367151 4.094783 3.230419 20 H 3.263167 2.584380 2.535570 2.485220 2.084740 21 H 2.879898 3.034041 3.089933 1.765811 2.847999 22 H 2.181053 4.837024 1.763761 2.518534 4.699811 23 H 1.105449 5.900718 2.887556 4.199885 5.346645 24 H 2.184626 4.536152 3.841058 3.789787 3.818519 11 12 13 14 15 11 C 0.000000 12 H 2.753109 0.000000 13 H 4.160205 2.469679 0.000000 14 C 1.342813 4.081143 5.283055 0.000000 15 C 2.437420 4.883683 5.589164 1.461277 0.000000 16 H 1.087817 2.499358 4.387512 2.128781 3.435865 17 H 2.131159 4.814458 6.232976 1.087880 2.180316 18 H 3.385325 5.933689 6.664420 2.180314 1.087881 19 H 2.084700 2.485113 2.534861 3.006608 3.490269 20 H 3.230779 4.094384 3.364867 3.490750 3.006907 21 H 3.817879 3.789912 3.841120 4.297230 3.889735 22 H 5.346191 4.199206 2.888146 6.137266 5.857906 23 H 4.699829 2.518203 1.763756 5.858074 6.137618 24 H 2.847973 1.765812 3.089995 3.890019 4.297817 16 17 18 19 20 16 H 0.000000 17 H 2.498202 0.000000 18 H 4.289798 2.443268 0.000000 19 H 2.584553 3.903042 4.526306 0.000000 20 H 4.169777 4.526866 3.903301 2.150904 0.000000 21 H 4.535313 5.297761 4.742215 3.799158 3.085468 22 H 5.900031 7.200289 6.800114 4.339683 3.727746 23 H 4.836886 6.800264 7.200738 3.727489 4.338858 24 H 3.033661 4.742440 5.298485 3.085492 3.798963 21 22 23 24 21 H 0.000000 22 H 2.484775 0.000000 23 H 3.379327 2.293986 0.000000 24 H 2.284006 3.377806 2.485229 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6331224 1.0948581 0.8231749 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8391952299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000013 0.000000 -0.000218 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.198982422093E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.73D-03 Max=8.12D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.55D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.62D-04 Max=2.63D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.04D-05 Max=2.67D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.31D-06 Max=5.46D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.17D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.71D-07 Max=1.27D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.30D-08 Max=3.76D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.32D-09 Max=2.92D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143595 0.000008512 -0.001856727 2 6 -0.001015548 0.000704202 0.000111818 3 6 0.000217560 0.000012635 0.002942958 4 6 0.000217470 -0.000012028 0.002943811 5 6 -0.001014072 -0.000702172 0.000114155 6 6 0.000147128 -0.000009265 -0.001859622 7 1 0.000003346 -0.000053505 0.000663120 8 1 0.000139557 -0.000011515 -0.000184922 9 1 -0.000080404 0.000056530 -0.000106873 10 6 0.000090632 -0.000275985 0.003227807 11 6 0.000090908 0.000276384 0.003226216 12 1 -0.000080124 -0.000056354 -0.000106266 13 1 0.000140646 0.000011736 -0.000185290 14 6 0.000575549 0.000065591 -0.004141402 15 6 0.000574985 -0.000068276 -0.004140124 16 1 0.000003368 0.000053751 0.000662805 17 1 0.000100017 -0.000000354 -0.000635880 18 1 0.000099877 0.000000021 -0.000635628 19 1 0.000163198 0.000037301 0.000200618 20 1 0.000163362 -0.000037304 0.000200444 21 1 -0.000261406 0.000163567 0.000052597 22 1 -0.000079169 -0.000009664 -0.000272655 23 1 -0.000079007 0.000009162 -0.000273590 24 1 -0.000261467 -0.000162970 0.000052631 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141402 RMS 0.001091382 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 = 0.000000020 at pt 73 Maximum DWI gradient std dev = 0.005948566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18253 NET REACTION COORDINATE UP TO THIS POINT = 4.74331 # 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 2.461163 -0.770468 0.137786 2 6 0 1.155259 -1.358261 -0.419108 3 6 0 -0.045349 -0.780846 0.353052 4 6 0 -0.045491 0.780956 0.352961 5 6 0 1.155363 1.358425 -0.418770 6 6 0 2.460984 0.770450 0.138573 7 1 0 -1.321822 -2.491627 -0.187623 8 1 0 2.622068 -1.140542 1.168353 9 1 0 1.171225 -2.460063 -0.334332 10 6 0 -1.354486 -1.416657 -0.023150 11 6 0 -1.354566 1.416561 -0.023791 12 1 0 1.171353 2.460214 -0.333858 13 1 0 2.620932 1.139526 1.169651 14 6 0 -2.508472 0.730549 -0.045902 15 6 0 -2.508426 -0.730710 -0.045509 16 1 0 -1.321910 2.491441 -0.188828 17 1 0 -3.471733 1.221630 -0.166433 18 1 0 -3.471672 -1.221913 -0.165675 19 1 0 0.099613 1.076812 1.433285 20 1 0 0.100246 -1.076553 1.433345 21 1 0 1.061149 -1.137132 -1.498558 22 1 0 3.316269 -1.146894 -0.453042 23 1 0 3.316490 1.147690 -0.451150 24 1 0 1.061633 1.137421 -1.498276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536561 0.000000 3 C 2.515760 1.539837 0.000000 4 C 2.955762 2.571797 1.561802 0.000000 5 C 2.558721 2.716686 2.571750 1.539834 0.000000 6 C 1.540918 2.558777 2.955373 2.515649 1.536552 7 H 4.168843 2.733867 2.201927 3.554019 4.583969 8 H 1.106758 2.172318 2.812332 3.387166 3.303788 9 H 2.177514 1.105174 2.184564 3.529444 3.819455 10 C 3.873324 2.541459 1.503205 2.585427 3.762571 11 C 4.401021 3.762331 2.585470 1.503200 2.541482 12 H 3.510465 3.819461 3.529402 2.184568 1.105172 13 H 2.176774 3.303225 3.385811 2.811649 2.172301 14 C 5.194618 4.233832 2.917268 2.495577 3.735899 15 C 4.973127 3.735770 2.495619 2.917184 4.234048 16 H 5.005834 4.583624 3.554027 2.201940 2.733767 17 H 6.265801 5.303653 4.002485 3.493293 4.635990 18 H 5.957720 4.635872 3.493324 4.002398 5.303929 19 H 3.266141 3.236561 2.153789 1.129462 2.150354 20 H 2.710367 2.150347 1.129457 2.153790 3.236158 21 H 2.184514 1.105879 2.186261 2.886492 2.720776 22 H 1.105432 2.171588 3.476242 3.958242 3.308673 23 H 2.181229 3.309341 3.958277 3.476206 2.171619 24 H 2.876704 2.720625 2.886621 2.186292 1.105876 6 7 8 9 10 6 C 0.000000 7 H 5.005714 0.000000 8 H 2.176761 4.383876 0.000000 9 H 3.510461 2.497559 2.470657 0.000000 10 C 4.400842 1.087970 4.160397 2.750408 0.000000 11 C 3.873273 3.911757 4.875817 4.637269 2.833218 12 H 2.177531 5.545993 4.162530 4.920277 4.637514 13 H 1.106762 5.529265 2.280068 4.161809 4.874505 14 C 4.973039 3.436662 5.594446 4.878869 2.437764 15 C 5.194459 2.128157 5.288042 4.076016 1.342609 16 H 4.168848 4.983069 5.530661 5.545655 3.911745 17 H 5.957661 4.290786 6.670526 5.927910 3.385827 18 H 6.265660 2.496901 6.238583 4.808113 2.130896 19 H 2.710390 4.169122 3.368921 4.096621 3.233109 20 H 3.265110 2.579196 2.536514 2.487122 2.086456 21 H 2.877256 3.038381 3.090128 1.765697 2.844338 22 H 2.181222 4.836387 1.763768 2.517880 4.698248 23 H 1.105429 5.901526 2.888082 4.199011 5.345753 24 H 2.184520 4.535269 3.838618 3.782681 3.812735 11 12 13 14 15 11 C 0.000000 12 H 2.750567 0.000000 13 H 4.160004 2.471040 0.000000 14 C 1.342609 4.076244 5.287307 0.000000 15 C 2.437753 4.879130 5.593274 1.461260 0.000000 16 H 1.087967 2.497673 4.383965 2.128167 3.436659 17 H 2.130902 4.808364 6.237983 1.087916 2.180417 18 H 3.385826 5.928240 6.669282 2.180415 1.087917 19 H 2.086416 2.487011 2.535841 3.018276 3.500833 20 H 3.233471 4.096217 3.366660 3.501313 3.018574 21 H 3.812081 3.782799 3.838676 4.282597 3.875357 22 H 5.345302 4.198345 2.888657 6.133364 5.853748 23 H 4.698265 2.517557 1.763764 5.853923 6.133724 24 H 2.844300 1.765698 3.090187 3.875640 4.283196 16 17 18 19 20 16 H 0.000000 17 H 2.496930 0.000000 18 H 4.290806 2.443544 0.000000 19 H 2.579371 3.915939 4.538159 0.000000 20 H 4.169479 4.538719 3.916197 2.153365 0.000000 21 H 4.534414 5.280657 4.725488 3.797605 3.085945 22 H 5.900848 7.195070 6.794436 4.341656 3.729103 23 H 4.836242 6.794594 7.195531 3.728863 4.340830 24 H 3.037977 4.725707 5.281396 3.085970 3.797414 21 22 23 24 21 H 0.000000 22 H 2.485712 0.000000 23 H 3.376986 2.294585 0.000000 24 H 2.274553 3.375499 2.486153 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6324007 1.0955522 0.8238060 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8603614861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000030 0.000000 -0.000233 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193625300116E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0006 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.73D-03 Max=8.13D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.04D-03 Max=1.59D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.62D-04 Max=2.62D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-05 Max=2.69D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.30D-06 Max=5.49D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.15D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.71D-07 Max=1.26D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.30D-08 Max=3.75D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.31D-09 Max=2.80D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078697 0.000008089 -0.001828378 2 6 -0.001021031 0.000551109 0.000246756 3 6 0.000184271 0.000010637 0.002823195 4 6 0.000184208 -0.000009983 0.002823999 5 6 -0.001019561 -0.000549122 0.000248976 6 6 0.000082142 -0.000008819 -0.001831164 7 1 0.000003606 -0.000040241 0.000582455 8 1 0.000140638 -0.000008083 -0.000183692 9 1 -0.000080233 0.000044523 -0.000068447 10 6 0.000116534 -0.000218695 0.002864816 11 6 0.000116814 0.000218984 0.002863358 12 1 -0.000079958 -0.000044355 -0.000067867 13 1 0.000141680 0.000008294 -0.000184054 14 6 0.000669145 0.000063285 -0.003827451 15 6 0.000668580 -0.000065851 -0.003826230 16 1 0.000003627 0.000040456 0.000582169 17 1 0.000108476 -0.000001709 -0.000590085 18 1 0.000108337 0.000001391 -0.000589843 19 1 0.000140529 0.000035470 0.000194048 20 1 0.000140680 -0.000035466 0.000193889 21 1 -0.000257126 0.000125032 0.000059584 22 1 -0.000086520 -0.000006740 -0.000272380 23 1 -0.000086356 0.000006251 -0.000273274 24 1 -0.000257179 -0.000124458 0.000059620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827451 RMS 0.001015442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 73 Maximum DWI gradient std dev = 0.006098032 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 4.92585 # 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 2.461325 -0.770436 0.132440 2 6 0 1.152249 -1.356839 -0.418198 3 6 0 -0.044856 -0.780807 0.361201 4 6 0 -0.044999 0.780919 0.361112 5 6 0 1.152358 1.357009 -0.417854 6 6 0 2.461156 0.770416 0.133219 7 1 0 -1.321444 -2.494083 -0.168514 8 1 0 2.627081 -1.140813 1.162102 9 1 0 1.168452 -2.458793 -0.336123 10 6 0 -1.353819 -1.417326 -0.015143 11 6 0 -1.353898 1.417230 -0.015787 12 1 0 1.168589 2.458949 -0.335629 13 1 0 2.625981 1.139805 1.163389 14 6 0 -2.506647 0.730535 -0.056779 15 6 0 -2.506603 -0.730703 -0.056384 16 1 0 -1.321532 2.493903 -0.169729 17 1 0 -3.468685 1.221737 -0.186542 18 1 0 -3.468628 -1.222030 -0.185775 19 1 0 0.104157 1.078057 1.440124 20 1 0 0.104796 -1.077798 1.440179 21 1 0 1.052181 -1.133303 -1.496698 22 1 0 3.313296 -1.147137 -0.462707 23 1 0 3.313524 1.147916 -0.460847 24 1 0 1.052664 1.133613 -1.496416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536474 0.000000 3 C 2.516622 1.540240 0.000000 4 C 2.956459 2.571135 1.561726 0.000000 5 C 2.557780 2.713848 2.571090 1.540237 0.000000 6 C 1.540852 2.557834 2.956073 2.516517 1.536465 7 H 4.167838 2.734012 2.201270 3.554638 4.583969 8 H 1.106733 2.172359 2.812524 3.387425 3.303056 9 H 2.177527 1.105125 2.184952 3.529069 3.816711 10 C 3.872412 2.538994 1.503388 2.585896 3.760323 11 C 4.400429 3.760075 2.585938 1.503384 2.539016 12 H 3.509869 3.816716 3.529028 2.184955 1.105123 13 H 2.176921 3.302504 3.386093 2.811864 2.172343 14 C 5.193214 4.227917 2.918780 2.497376 3.729767 15 C 4.971674 3.729632 2.497416 2.918699 4.228144 16 H 5.005719 4.583617 3.554647 2.201282 2.733903 17 H 6.263826 5.296768 4.004099 3.495121 4.628806 18 H 5.955632 4.628683 3.495150 4.004015 5.297057 19 H 3.268517 3.237372 2.154450 1.129073 2.151423 20 H 2.712542 2.151416 1.129067 2.154450 3.236968 21 H 2.184365 1.105958 2.186215 2.884356 2.715804 22 H 1.105422 2.171653 3.477098 3.959068 3.307932 23 H 2.181354 3.308584 3.959098 3.477064 2.171683 24 H 2.874526 2.715662 2.884492 2.186244 1.105956 6 7 8 9 10 6 C 0.000000 7 H 5.005603 0.000000 8 H 2.176908 4.380950 0.000000 9 H 3.509866 2.495780 2.471709 0.000000 10 C 4.400257 1.088107 4.160520 2.747641 0.000000 11 C 3.872365 3.914428 4.876392 4.635560 2.834555 12 H 2.177543 5.546234 4.162773 4.917742 4.635813 13 H 1.106736 5.528225 2.280618 4.162070 4.875106 14 C 4.971596 3.437347 5.598462 4.874033 2.438042 15 C 5.193067 2.127601 5.292222 4.070697 1.342409 16 H 4.167843 4.987986 5.529600 5.545891 3.914416 17 H 5.955582 4.291653 6.675241 5.922137 3.386249 18 H 6.263701 2.495760 6.243480 4.801531 2.130651 19 H 2.712580 4.168961 3.371324 4.098425 3.235805 20 H 3.267488 2.574474 2.538350 2.488726 2.088252 21 H 2.875063 3.041363 3.090240 1.765610 2.839809 22 H 2.181348 4.835455 1.763785 2.517304 4.696305 23 H 1.105419 5.901910 2.888502 4.198243 5.344456 24 H 2.184370 4.534301 3.836602 3.776912 3.806917 11 12 13 14 15 11 C 0.000000 12 H 2.747803 0.000000 13 H 4.160151 2.472082 0.000000 14 C 1.342409 4.070938 5.291520 0.000000 15 C 2.438031 4.874310 5.597327 1.461238 0.000000 16 H 1.088105 2.495886 4.381055 2.127610 3.437344 17 H 2.130657 4.801795 6.242914 1.087949 2.180496 18 H 3.386248 5.922487 6.674037 2.180495 1.087951 19 H 2.088214 2.488609 2.537714 3.029487 3.511014 20 H 3.236169 4.098016 3.369088 3.511494 3.029782 21 H 3.806249 3.777024 3.836656 4.267613 3.860251 22 H 5.344007 4.197591 2.889064 6.128798 5.848910 23 H 4.696322 2.516989 1.763781 5.849092 6.129167 24 H 2.839760 1.765610 3.090296 3.860534 4.268225 16 17 18 19 20 16 H 0.000000 17 H 2.495788 0.000000 18 H 4.291671 2.443767 0.000000 19 H 2.574652 3.928343 4.549587 0.000000 20 H 4.169325 4.550148 3.928599 2.155856 0.000000 21 H 4.533430 5.263170 4.707878 3.796550 3.086401 22 H 5.901241 7.189095 6.787989 4.344057 3.730986 23 H 4.835305 6.788155 7.189569 3.730765 4.343229 24 H 3.040936 4.708092 5.263926 3.086424 3.796364 21 22 23 24 21 H 0.000000 22 H 2.486356 0.000000 23 H 3.375000 2.295054 0.000000 24 H 2.266916 3.373549 2.486785 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6313359 1.0964215 0.8245285 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.8852888247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000043 0.000000 -0.000244 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.188654445547E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.73D-03 Max=8.13D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.04D-03 Max=1.61D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.61D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-05 Max=2.71D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.28D-06 Max=5.51D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.14D-06 Max=1.57D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.71D-07 Max=1.25D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.30D-08 Max=3.75D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.32D-09 Max=2.73D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035839 0.000007843 -0.001786464 2 6 -0.001004293 0.000419874 0.000358739 3 6 0.000152469 0.000009738 0.002683724 4 6 0.000152437 -0.000009066 0.002684468 5 6 -0.001002839 -0.000417958 0.000360848 6 6 0.000039160 -0.000008528 -0.001789108 7 1 0.000002679 -0.000029643 0.000513127 8 1 0.000141438 -0.000005184 -0.000181523 9 1 -0.000078107 0.000034139 -0.000034952 10 6 0.000125703 -0.000170697 0.002545725 11 6 0.000125990 0.000170896 0.002544376 12 1 -0.000077842 -0.000033980 -0.000034402 13 1 0.000142424 0.000005385 -0.000181873 14 6 0.000728194 0.000061106 -0.003533138 15 6 0.000727627 -0.000063538 -0.003531972 16 1 0.000002701 0.000029830 0.000512865 17 1 0.000113684 -0.000002631 -0.000546250 18 1 0.000113547 0.000002330 -0.000546023 19 1 0.000120349 0.000033102 0.000185991 20 1 0.000120490 -0.000033094 0.000185844 21 1 -0.000249378 0.000091299 0.000064963 22 1 -0.000091509 -0.000004201 -0.000269563 23 1 -0.000091345 0.000003732 -0.000270404 24 1 -0.000249420 -0.000090752 0.000065002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533138 RMS 0.000944508 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 = 0.000000021 at pt 73 Maximum DWI gradient std dev = 0.006271418 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18255 NET REACTION COORDINATE UP TO THIS POINT = 5.10839 # 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 2.461389 -0.770400 0.126834 2 6 0 1.149085 -1.355694 -0.416900 3 6 0 -0.044423 -0.780769 0.369515 4 6 0 -0.044565 0.780883 0.369428 5 6 0 1.149198 1.355870 -0.416549 6 6 0 2.461231 0.770378 0.127604 7 1 0 -1.321095 -2.496250 -0.150334 8 1 0 2.632506 -1.141014 1.155512 9 1 0 1.165566 -2.457762 -0.336883 10 6 0 -1.353096 -1.417911 -0.007466 11 6 0 -1.353174 1.417816 -0.008115 12 1 0 1.165713 2.457924 -0.336370 13 1 0 2.631443 1.140014 1.156788 14 6 0 -2.504533 0.730518 -0.067596 15 6 0 -2.504490 -0.730695 -0.067197 16 1 0 -1.321182 2.496076 -0.151559 17 1 0 -3.465261 1.221824 -0.206593 18 1 0 -3.465209 -1.222128 -0.205817 19 1 0 0.108335 1.079298 1.447147 20 1 0 0.108979 -1.079038 1.447197 21 1 0 1.042860 -1.130367 -1.494523 22 1 0 3.309978 -1.147319 -0.472989 23 1 0 3.310214 1.148082 -0.471160 24 1 0 1.043341 1.130697 -1.494238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536346 0.000000 3 C 2.517558 1.540600 0.000000 4 C 2.957218 2.570618 1.561652 0.000000 5 C 2.556977 2.711564 2.570574 1.540598 0.000000 6 C 1.540778 2.557028 2.956836 2.517459 1.536337 7 H 4.166841 2.733809 2.200684 3.555177 4.583890 8 H 1.106713 2.172350 2.813097 3.387968 3.302424 9 H 2.177472 1.105092 2.185264 3.528756 3.814499 10 C 3.871383 2.536221 1.503560 2.586310 3.758016 11 C 4.399704 3.757760 2.586350 1.503556 2.536242 12 H 3.509331 3.814504 3.528715 2.185266 1.105090 13 H 2.177017 3.301884 3.386660 2.812460 2.172333 14 C 5.191429 4.221755 2.920136 2.498993 3.723249 15 C 4.969828 3.723108 2.499031 2.920058 4.221995 16 H 5.005518 4.583531 3.555186 2.200697 2.733691 17 H 6.261414 5.289614 4.005547 3.496768 4.621177 18 H 5.953090 4.621050 3.496796 4.005467 5.289918 19 H 3.271310 3.238366 2.155104 1.128675 2.152499 20 H 2.715226 2.152491 1.128670 2.155103 3.237960 21 H 2.184170 1.106041 2.186101 2.882652 2.711956 22 H 1.105423 2.171641 3.477956 3.959873 3.307281 23 H 2.181438 3.307917 3.959897 3.477926 2.171669 24 H 2.872787 2.711822 2.882795 2.186130 1.106039 6 7 8 9 10 6 C 0.000000 7 H 5.005407 0.000000 8 H 2.177005 4.378682 0.000000 9 H 3.509328 2.493945 2.472444 0.000000 10 C 4.399539 1.088233 4.161036 2.744716 0.000000 11 C 3.871341 3.916780 4.877221 4.633816 2.835727 12 H 2.177487 5.546410 4.162877 4.915686 4.634077 13 H 1.106717 5.527526 2.281029 4.162192 4.875964 14 C 4.969758 3.437936 5.602481 4.869012 2.438272 15 C 5.191296 2.127093 5.296424 4.065072 1.342215 16 H 4.166847 4.992327 5.528880 5.546060 3.916769 17 H 5.953049 4.292399 6.679902 5.916155 3.386605 18 H 6.261305 2.494732 6.248353 4.794585 2.130421 19 H 2.715279 4.168904 3.374355 4.100158 3.238477 20 H 3.270283 2.570157 2.541084 2.490020 2.090107 21 H 2.873309 3.043150 3.090271 1.765549 2.834541 22 H 2.181432 4.834310 1.763810 2.516801 4.694060 23 H 1.105419 5.901958 2.888825 4.197577 5.342826 24 H 2.184174 4.533363 3.835009 3.772459 3.801158 11 12 13 14 15 11 C 0.000000 12 H 2.744881 0.000000 13 H 4.160691 2.472806 0.000000 14 C 1.342215 4.065326 5.295757 0.000000 15 C 2.438261 4.869305 5.601384 1.461213 0.000000 16 H 1.088231 2.494044 4.378803 2.127102 3.437933 17 H 2.130426 4.794862 6.247823 1.087980 2.180560 18 H 3.386603 5.916525 6.678740 2.180558 1.087981 19 H 2.090070 2.489897 2.540485 3.040259 3.520819 20 H 3.238843 4.099744 3.372144 3.521298 3.040552 21 H 3.800477 3.772564 3.835059 4.252412 3.844566 22 H 5.342379 4.196941 2.889373 6.123655 5.843482 23 H 4.694077 2.516493 1.763806 5.843672 6.124032 24 H 2.834482 1.765550 3.090323 3.844848 4.253038 16 17 18 19 20 16 H 0.000000 17 H 2.494759 0.000000 18 H 4.292417 2.443953 0.000000 19 H 2.570339 3.940274 4.560600 0.000000 20 H 4.169272 4.561160 3.940527 2.158336 0.000000 21 H 4.532476 5.245447 4.689548 3.795968 3.086824 22 H 5.901296 7.182456 6.780865 4.346868 3.733386 23 H 4.834156 6.781039 7.182942 3.733184 4.346040 24 H 3.042699 4.689757 5.246221 3.086847 3.795788 21 22 23 24 21 H 0.000000 22 H 2.486693 0.000000 23 H 3.373351 2.295402 0.000000 24 H 2.261064 3.371936 2.487108 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6299483 1.0974260 0.8253188 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.9124366061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000054 0.000000 -0.000251 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.184041025038E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.73D-03 Max=8.14D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.04D-03 Max=1.64D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.60D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-05 Max=2.73D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.27D-06 Max=5.52D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.13D-06 Max=1.57D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.71D-07 Max=1.24D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.30D-08 Max=3.75D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.34D-09 Max=2.73D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008359 0.000007599 -0.001732049 2 6 -0.000970855 0.000309278 0.000447554 3 6 0.000122997 0.000009427 0.002531000 4 6 0.000122981 -0.000008764 0.002531681 5 6 -0.000969429 -0.000307451 0.000449543 6 6 0.000011526 -0.000008225 -0.001734510 7 1 0.000000955 -0.000021096 0.000453397 8 1 0.000141313 -0.000002761 -0.000178379 9 1 -0.000074537 0.000025376 -0.000006679 10 6 0.000122937 -0.000130526 0.002265025 11 6 0.000123245 0.000130652 0.002263766 12 1 -0.000074283 -0.000025228 -0.000006159 13 1 0.000142238 0.000002947 -0.000178716 14 6 0.000760664 0.000059119 -0.003256614 15 6 0.000760102 -0.000061410 -0.003255511 16 1 0.000000978 0.000021261 0.000453153 17 1 0.000116321 -0.000003238 -0.000504389 18 1 0.000116185 0.000002955 -0.000504175 19 1 0.000102569 0.000030448 0.000176825 20 1 0.000102700 -0.000030438 0.000176692 21 1 -0.000239002 0.000062474 0.000068835 22 1 -0.000094545 -0.000002033 -0.000264192 23 1 -0.000094388 0.000001590 -0.000264974 24 1 -0.000239032 -0.000061958 0.000068878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256614 RMS 0.000877616 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 = 0.000000020 at pt 73 Maximum DWI gradient std dev = 0.006480538 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18255 NET REACTION COORDINATE UP TO THIS POINT = 5.29095 # 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 2.461383 -0.770359 0.120996 2 6 0 1.145807 -1.354808 -0.415235 3 6 0 -0.044051 -0.780730 0.377941 4 6 0 -0.044193 0.780847 0.377856 5 6 0 1.145925 1.354990 -0.414877 6 6 0 2.461235 0.770336 0.121758 7 1 0 -1.320806 -2.498165 -0.132977 8 1 0 2.638335 -1.141153 1.148606 9 1 0 1.162614 -2.456958 -0.336657 10 6 0 -1.352347 -1.418420 -0.000092 11 6 0 -1.352424 1.418325 -0.000744 12 1 0 1.162771 2.457125 -0.336123 13 1 0 2.637309 1.140161 1.149871 14 6 0 -2.502171 0.730500 -0.078341 15 6 0 -2.502131 -0.730684 -0.077938 16 1 0 -1.320892 2.497996 -0.134212 17 1 0 -3.461506 1.221899 -0.226547 18 1 0 -3.461458 -1.222214 -0.225763 19 1 0 0.112162 1.080518 1.454310 20 1 0 0.112812 -1.080258 1.454355 21 1 0 1.033269 -1.128283 -1.492052 22 1 0 3.306352 -1.147444 -0.483832 23 1 0 3.306596 1.148190 -0.482034 24 1 0 1.033749 1.128634 -1.491766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536185 0.000000 3 C 2.518597 1.540926 0.000000 4 C 2.958062 2.570237 1.561577 0.000000 5 C 2.556306 2.709799 2.570195 1.540924 0.000000 6 C 1.540695 2.556355 2.957684 2.518505 1.536177 7 H 4.165905 2.733333 2.200164 3.555644 4.583779 8 H 1.106699 2.172300 2.814077 3.388820 3.301894 9 H 2.177352 1.105075 2.185504 3.528497 3.812787 10 C 3.870295 2.533212 1.503727 2.586674 3.755690 11 C 4.398895 3.755426 2.586713 1.503723 2.533231 12 H 3.508847 3.812792 3.528457 2.185506 1.105073 13 H 2.177068 3.301365 3.387535 2.813462 2.172284 14 C 5.189334 4.215418 2.921364 2.500461 3.716429 15 C 4.967657 3.716281 2.500497 2.921289 4.215670 16 H 5.005286 4.583413 3.555653 2.200176 2.733207 17 H 6.258633 5.282267 4.006859 3.498264 4.613198 18 H 5.950165 4.613065 3.498290 4.006783 5.282586 19 H 3.274494 3.239511 2.155741 1.128274 2.153569 20 H 2.718395 2.153560 1.128269 2.155740 3.239103 21 H 2.183928 1.106126 2.185929 2.881365 2.709178 22 H 1.105433 2.171557 3.478840 3.960677 3.306717 23 H 2.181482 3.307336 3.960698 3.478813 2.171584 24 H 2.871466 2.709052 2.881515 2.185956 1.106124 6 7 8 9 10 6 C 0.000000 7 H 5.005179 0.000000 8 H 2.177056 4.377069 0.000000 9 H 3.508844 2.492099 2.472873 0.000000 10 C 4.398739 1.088349 4.161962 2.741690 0.000000 11 C 3.870257 3.918849 4.878329 4.632069 2.836745 12 H 2.177366 5.546559 4.162850 4.914083 4.632340 13 H 1.106702 5.527186 2.281315 4.162182 4.877100 14 C 4.967598 3.438443 5.606540 4.863874 2.438458 15 C 5.189214 2.126628 5.300688 4.059225 1.342030 16 H 4.165911 4.996161 5.528518 5.546202 3.918838 17 H 5.950133 4.293044 6.684543 5.910042 3.386903 18 H 6.258540 2.493803 6.253234 4.787372 2.130205 19 H 2.718464 4.168914 3.377992 4.101798 3.241105 20 H 3.273470 2.566192 2.544693 2.491006 2.091999 21 H 2.871972 3.043900 3.090223 1.765516 2.828655 22 H 2.181477 4.833025 1.763842 2.516366 4.691578 23 H 1.105430 5.901745 2.889057 4.197009 5.340927 24 H 2.183931 4.532539 3.833823 3.769264 3.795528 11 12 13 14 15 11 C 0.000000 12 H 2.741858 0.000000 13 H 4.161641 2.473223 0.000000 14 C 1.342029 4.059493 5.300055 0.000000 15 C 2.438447 4.864184 5.605481 1.461185 0.000000 16 H 1.088346 2.492191 4.377207 2.126637 3.438440 17 H 2.130210 4.787663 6.252739 1.088007 2.180611 18 H 3.386902 5.910432 6.683423 2.180610 1.088008 19 H 2.091963 2.490878 2.544131 3.050618 3.530264 20 H 3.241473 4.101378 3.375805 3.530742 3.050910 21 H 3.794831 3.769363 3.833868 4.237097 3.828428 22 H 5.340480 4.196388 2.889592 6.118009 5.837543 23 H 4.691596 2.516066 1.763838 5.837740 6.118396 24 H 2.828584 1.765516 3.090273 3.828709 4.237738 16 17 18 19 20 16 H 0.000000 17 H 2.493828 0.000000 18 H 4.293060 2.444113 0.000000 19 H 2.566377 3.951755 4.571212 0.000000 20 H 4.169287 4.571772 3.952006 2.160776 0.000000 21 H 4.531634 5.227606 4.670641 3.795825 3.087210 22 H 5.901089 7.175226 6.773141 4.350064 3.736279 23 H 4.832867 6.773323 7.175726 3.736096 4.349235 24 H 3.043426 4.670845 5.228397 3.087232 3.795651 21 22 23 24 21 H 0.000000 22 H 2.486721 0.000000 23 H 3.372015 2.295635 0.000000 24 H 2.256917 3.370636 2.487122 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6282589 1.0985332 0.8261585 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.9406230485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000062 0.000000 -0.000256 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.179762050366E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.14D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.03D-03 Max=1.67D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.59D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-05 Max=2.75D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.26D-06 Max=5.52D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.12D-06 Max=1.57D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.71D-07 Max=1.23D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.30D-08 Max=3.75D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.35D-09 Max=2.72D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009087 0.000007252 -0.001666284 2 6 -0.000925467 0.000217813 0.000513841 3 6 0.000096446 0.000009422 0.002370101 4 6 0.000096453 -0.000008783 0.002370714 5 6 -0.000924084 -0.000216091 0.000515717 6 6 -0.000006103 -0.000007811 -0.001668541 7 1 -0.000001229 -0.000014125 0.000401684 8 1 0.000139834 -0.000000765 -0.000174244 9 1 -0.000069974 0.000018180 0.000016372 10 6 0.000112288 -0.000096885 0.002017359 11 6 0.000112607 0.000096956 0.002016165 12 1 -0.000069735 -0.000018047 0.000016857 13 1 0.000140692 0.000000935 -0.000174560 14 6 0.000773190 0.000057368 -0.002995942 15 6 0.000772632 -0.000059509 -0.002994900 16 1 -0.000001204 0.000014270 0.000401456 17 1 0.000116954 -0.000003618 -0.000464421 18 1 0.000116820 0.000003355 -0.000464223 19 1 0.000087046 0.000027692 0.000166866 20 1 0.000087168 -0.000027681 0.000166745 21 1 -0.000226708 0.000038444 0.000071316 22 1 -0.000095982 -0.000000217 -0.000256363 23 1 -0.000095830 -0.000000195 -0.000257081 24 1 -0.000226727 -0.000037961 0.000071364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002995942 RMS 0.000814012 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 = 0.000000020 at pt 73 Maximum DWI gradient std dev = 0.006737613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18256 NET REACTION COORDINATE UP TO THIS POINT = 5.47351 # 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 2.461324 -0.770315 0.114955 2 6 0 1.142447 -1.354160 -0.413231 3 6 0 -0.043741 -0.780690 0.386434 4 6 0 -0.043884 0.780810 0.386351 5 6 0 1.142570 1.354348 -0.412867 6 6 0 2.461186 0.770289 0.115709 7 1 0 -1.320601 -2.499857 -0.116341 8 1 0 2.644543 -1.141237 1.141408 9 1 0 1.159632 -2.456362 -0.335508 10 6 0 -1.351593 -1.418858 0.007010 11 6 0 -1.351668 1.418764 0.006352 12 1 0 1.159799 2.456534 -0.334953 13 1 0 2.643553 1.140253 1.142663 14 6 0 -2.499598 0.730481 -0.089009 15 6 0 -2.499560 -0.730673 -0.088602 16 1 0 -1.320686 2.499693 -0.117587 17 1 0 -3.457456 1.221965 -0.246379 18 1 0 -3.457413 -1.222291 -0.245586 19 1 0 0.115659 1.081709 1.461574 20 1 0 0.116313 -1.081448 1.461615 21 1 0 1.023480 -1.126995 -1.489311 22 1 0 3.302447 -1.147518 -0.495172 23 1 0 3.302700 1.148247 -0.493406 24 1 0 1.023960 1.127366 -1.489024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535999 0.000000 3 C 2.519754 1.541225 0.000000 4 C 2.959004 2.569982 1.561500 0.000000 5 C 2.555759 2.708509 2.569943 1.541223 0.000000 6 C 1.540604 2.555804 2.958630 2.519669 1.535991 7 H 4.165066 2.732649 2.199702 3.556049 4.583671 8 H 1.106688 2.172219 2.815467 3.389987 3.301461 9 H 2.177171 1.105072 2.185676 3.528287 3.811534 10 C 3.869185 2.530024 1.503894 2.586995 3.753374 11 C 4.398041 3.753101 2.587032 1.503890 2.530043 12 H 3.508410 3.811538 3.528248 2.185677 1.105071 13 H 2.177076 3.300943 3.388725 2.814876 2.172203 14 C 5.186977 4.208959 2.922485 2.501806 3.709377 15 C 4.965216 3.709222 2.501840 2.922414 4.209224 16 H 5.005060 4.583298 3.556057 2.199714 2.732515 17 H 6.255533 5.274786 4.008058 3.499635 4.604941 18 H 5.946909 4.604803 3.499660 4.007985 5.275121 19 H 3.278036 3.240779 2.156355 1.127873 2.154625 20 H 2.722016 2.154616 1.127869 2.156353 3.240369 21 H 2.183641 1.106212 2.185706 2.880468 2.707394 22 H 1.105452 2.171409 3.479765 3.961496 3.306233 23 H 2.181489 3.306836 3.961513 3.479742 2.171434 24 H 2.870533 2.707276 2.880626 2.185731 1.106211 6 7 8 9 10 6 C 0.000000 7 H 5.004959 0.000000 8 H 2.177064 4.376089 0.000000 9 H 3.508406 2.490277 2.473013 0.000000 10 C 4.397893 1.088455 4.163296 2.738610 0.000000 11 C 3.869152 3.920664 4.879719 4.630345 2.837622 12 H 2.177184 5.546710 4.162699 4.912896 4.630625 13 H 1.106691 5.527207 2.281490 4.162049 4.878519 14 C 4.965166 3.438876 5.610654 4.858672 2.438605 15 C 5.186871 2.126200 5.305024 4.053227 1.341853 16 H 4.165073 4.999551 5.528516 5.546346 3.920654 17 H 5.946886 4.293602 6.689176 5.903858 3.387154 18 H 6.255456 2.492959 6.258130 4.779971 2.130006 19 H 2.722101 4.168965 3.382196 4.103331 3.243674 20 H 3.277014 2.562529 2.549128 2.491697 2.093913 21 H 2.871024 3.043766 3.090103 1.765508 2.822257 22 H 2.181485 4.831657 1.763880 2.515993 4.688912 23 H 1.105449 5.901335 2.889208 4.196531 5.338809 24 H 2.183642 4.531884 3.833018 3.767242 3.790069 11 12 13 14 15 11 C 0.000000 12 H 2.738781 0.000000 13 H 4.163000 2.473353 0.000000 14 C 1.341853 4.053508 5.304426 0.000000 15 C 2.438595 4.859000 5.609634 1.461154 0.000000 16 H 1.088453 2.490365 4.376243 2.126208 3.438873 17 H 2.130010 4.780277 6.257670 1.088032 2.180654 18 H 3.387153 5.904269 6.688097 2.180653 1.088033 19 H 2.093878 2.491562 2.548604 3.060594 3.539370 20 H 3.244044 4.102906 3.380034 3.539847 3.060884 21 H 3.789357 3.767334 3.833059 4.221747 3.811937 22 H 5.338362 4.195926 2.889730 6.111920 5.831152 23 H 4.688932 2.515700 1.763877 5.831357 6.112317 24 H 2.822175 1.765508 3.090150 3.812219 4.222402 16 17 18 19 20 16 H 0.000000 17 H 2.492982 0.000000 18 H 4.293618 2.444256 0.000000 19 H 2.562717 3.962818 4.581447 0.000000 20 H 4.169343 4.582007 3.963067 2.163157 0.000000 21 H 4.530962 5.209730 4.651273 3.796082 3.087555 22 H 5.900684 7.167470 6.764879 4.353610 3.739629 23 H 4.831495 6.765069 7.167984 3.739466 4.352781 24 H 3.043269 4.651473 5.210540 3.087576 3.795913 21 22 23 24 21 H 0.000000 22 H 2.486448 0.000000 23 H 3.370963 2.295765 0.000000 24 H 2.254361 3.369620 2.486835 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6262881 1.0997181 0.8270349 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.9690249269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000068 0.000000 -0.000258 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175799358644E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.14D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.03D-03 Max=1.69D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.59D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-05 Max=2.76D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.25D-06 Max=5.52D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-06 Max=1.57D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-07 Max=1.22D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.30D-08 Max=3.75D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.35D-09 Max=2.72D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020504 0.000006743 -0.001590388 2 6 -0.000871972 0.000143714 0.000558911 3 6 0.000073165 0.000009540 0.002204849 4 6 0.000073181 -0.000008941 0.002205393 5 6 -0.000870640 -0.000142107 0.000560670 6 6 -0.000017720 -0.000007233 -0.001592423 7 1 -0.000003603 -0.000008370 0.000356594 8 1 0.000136771 0.000000854 -0.000169112 9 1 -0.000064798 0.000012441 0.000034406 10 6 0.000096923 -0.000068729 0.001797760 11 6 0.000097256 0.000068757 0.001796619 12 1 -0.000064573 -0.000012322 0.000034857 13 1 0.000137558 -0.000000702 -0.000169407 14 6 0.000770998 0.000055863 -0.002749192 15 6 0.000770452 -0.000057850 -0.002748207 16 1 -0.000003574 0.000008498 0.000356380 17 1 0.000116044 -0.000003841 -0.000426229 18 1 0.000115915 0.000003598 -0.000426046 19 1 0.000073602 0.000024963 0.000156359 20 1 0.000073718 -0.000024951 0.000156249 21 1 -0.000213075 0.000018943 0.000072525 22 1 -0.000096091 0.000001274 -0.000246248 23 1 -0.000095951 -0.000001650 -0.000246898 24 1 -0.000213083 -0.000018493 0.000072578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749192 RMS 0.000753092 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 = 0.000000019 at pt 73 Maximum DWI gradient std dev = 0.007054760 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18257 NET REACTION COORDINATE UP TO THIS POINT = 5.65608 # 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 2.461222 -0.770266 0.108739 2 6 0 1.139031 -1.353726 -0.410922 3 6 0 -0.043491 -0.780649 0.394962 4 6 0 -0.043633 0.780770 0.394881 5 6 0 1.139159 1.353921 -0.410551 6 6 0 2.461095 0.770238 0.109485 7 1 0 -1.320499 -2.501353 -0.100332 8 1 0 2.651092 -1.141272 1.133944 9 1 0 1.156649 -2.455954 -0.333515 10 6 0 -1.350850 -1.419232 0.013868 11 6 0 -1.350924 1.419138 0.013206 12 1 0 1.156826 2.456131 -0.332940 13 1 0 2.650139 1.140295 1.135189 14 6 0 -2.496838 0.730461 -0.099596 15 6 0 -2.496802 -0.730660 -0.099186 16 1 0 -1.320583 2.501194 -0.101588 17 1 0 -3.453140 1.222026 -0.266070 18 1 0 -3.453102 -1.222363 -0.265269 19 1 0 0.118850 1.082864 1.468911 20 1 0 0.119510 -1.082603 1.468947 21 1 0 1.013550 -1.126433 -1.486325 22 1 0 3.298288 -1.147544 -0.506946 23 1 0 3.298550 1.148257 -0.505210 24 1 0 1.014029 1.126824 -1.486035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535794 0.000000 3 C 2.521035 1.541501 0.000000 4 C 2.960049 2.569843 1.561419 0.000000 5 C 2.555324 2.707647 2.569805 1.541500 0.000000 6 C 1.540503 2.555367 2.959679 2.520957 1.535786 7 H 4.164347 2.731813 2.199293 3.556397 4.583589 8 H 1.106681 2.172114 2.817255 3.391461 3.301120 9 H 2.176934 1.105082 2.185787 3.528119 3.810693 10 C 3.868081 2.526706 1.504064 2.587276 3.751087 11 C 4.397166 3.750805 2.587311 1.504061 2.526725 12 H 3.508014 3.810697 3.528080 2.185786 1.105081 13 H 2.177047 3.300614 3.390222 2.816686 2.172098 14 C 5.184394 4.202417 2.923517 2.503049 3.702144 15 C 4.962540 3.701983 2.503081 2.923450 4.202695 16 H 5.004871 4.583209 3.556405 2.199304 2.731671 17 H 6.252150 5.267212 4.009161 3.500900 4.596464 18 H 5.943358 4.596320 3.500923 4.009092 5.267562 19 H 3.281899 3.242146 2.156942 1.127475 2.155662 20 H 2.726047 2.155653 1.127471 2.156941 3.241735 21 H 2.183309 1.106300 2.185439 2.879930 2.706514 22 H 1.105480 2.171203 3.480738 3.962339 3.305821 23 H 2.181463 3.306408 3.962351 3.480719 2.171227 24 H 2.869952 2.706405 2.880096 2.185463 1.106298 6 7 8 9 10 6 C 0.000000 7 H 5.004776 0.000000 8 H 2.177036 4.375705 0.000000 9 H 3.508011 2.488513 2.472890 0.000000 10 C 4.397027 1.088553 4.165018 2.735511 0.000000 11 C 3.868053 3.922253 4.881382 4.628658 2.838370 12 H 2.176946 5.546882 4.162438 4.912085 4.628948 13 H 1.106684 5.527574 2.281568 4.161804 4.880210 14 C 4.962499 3.439244 5.614819 4.853445 2.438718 15 C 5.184302 2.125805 5.309428 4.047129 1.341685 16 H 4.164355 5.002548 5.528861 5.546511 3.922243 17 H 5.943343 4.294087 6.693793 5.897647 3.387364 18 H 6.252090 2.492191 6.263032 4.772443 2.129822 19 H 2.726148 4.169036 3.386921 4.104753 3.246175 20 H 3.280880 2.559124 2.554325 2.492112 2.095838 21 H 2.870428 3.042888 3.089915 1.765524 2.815439 22 H 2.181460 4.830251 1.763922 2.515677 4.686101 23 H 1.105477 5.900779 2.889286 4.196136 5.336512 24 H 2.183310 4.531431 3.832562 3.766290 3.784807 11 12 13 14 15 11 C 0.000000 12 H 2.735687 0.000000 13 H 4.164745 2.473219 0.000000 14 C 1.341685 4.047425 5.308863 0.000000 15 C 2.438709 4.853791 5.613836 1.461122 0.000000 16 H 1.088551 2.488596 4.375876 2.125812 3.439242 17 H 2.129826 4.772764 6.262605 1.088055 2.180692 18 H 3.387363 5.898080 6.692756 2.180691 1.088056 19 H 2.095804 2.491971 2.553838 3.070216 3.548159 20 H 3.246547 4.104322 3.384782 3.548635 3.070504 21 H 3.784080 3.766376 3.832599 4.206411 3.795176 22 H 5.336065 4.195547 2.889795 6.105434 5.824357 23 H 4.686122 2.515391 1.763919 5.824569 6.105841 24 H 2.815346 1.765525 3.089961 3.795458 4.207082 16 17 18 19 20 16 H 0.000000 17 H 2.492213 0.000000 18 H 4.294102 2.444390 0.000000 19 H 2.559315 3.973492 4.591328 0.000000 20 H 4.169419 4.591888 3.973739 2.165467 0.000000 21 H 4.530491 5.191878 4.631540 3.796695 3.087857 22 H 5.900133 7.159236 6.756129 4.357471 3.743394 23 H 4.830087 6.756326 7.159764 3.743250 4.356642 24 H 3.042367 4.631735 5.192708 3.087877 3.796532 21 22 23 24 21 H 0.000000 22 H 2.485892 0.000000 23 H 3.370167 2.295802 0.000000 24 H 2.253257 3.368859 2.486265 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6240553 1.1009628 0.8279396 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 304.9971385191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000073 0.000000 -0.000258 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.172138722773E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.03D-03 Max=1.71D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.58D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-05 Max=2.78D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.24D-06 Max=5.52D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.10D-06 Max=1.57D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-07 Max=1.20D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.30D-08 Max=3.76D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.36D-09 Max=2.72D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028648 0.000006058 -0.001505602 2 6 -0.000813328 0.000085060 0.000584520 3 6 0.000053257 0.000009666 0.002037986 4 6 0.000053279 -0.000009114 0.002038462 5 6 -0.000812057 -0.000083575 0.000586164 6 6 -0.000026084 -0.000006482 -0.001507394 7 1 -0.000005962 -0.000003570 0.000316924 8 1 0.000132058 0.000002140 -0.000163006 9 1 -0.000059303 0.000008007 0.000047787 10 6 0.000079184 -0.000045224 0.001601794 11 6 0.000079529 0.000045223 0.001600687 12 1 -0.000059092 -0.000007902 0.000048203 13 1 0.000132770 -0.000002008 -0.000163276 14 6 0.000758015 0.000054594 -0.002514544 15 6 0.000757489 -0.000056426 -0.002513623 16 1 -0.000005931 0.000003687 0.000316721 17 1 0.000113948 -0.000003964 -0.000389673 18 1 0.000113822 0.000003739 -0.000389503 19 1 0.000062041 0.000022344 0.000145488 20 1 0.000062151 -0.000022330 0.000145391 21 1 -0.000198549 0.000003597 0.000072581 22 1 -0.000095087 0.000002467 -0.000234072 23 1 -0.000094957 -0.000002806 -0.000234652 24 1 -0.000198547 -0.000003182 0.000072636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514544 RMS 0.000694370 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 = 0.000000018 at pt 73 Maximum DWI gradient std dev = 0.007444817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18257 NET REACTION COORDINATE UP TO THIS POINT = 5.83865 # 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 2.461080 -0.770212 0.102372 2 6 0 1.135579 -1.353482 -0.408342 3 6 0 -0.043298 -0.780605 0.403500 4 6 0 -0.043440 0.780729 0.403421 5 6 0 1.135712 1.353683 -0.407964 6 6 0 2.460964 0.770182 0.103111 7 1 0 -1.320511 -2.502676 -0.084861 8 1 0 2.657937 -1.141265 1.126237 9 1 0 1.153686 -2.455711 -0.330768 10 6 0 -1.350129 -1.419548 0.020512 11 6 0 -1.350201 1.419453 0.019845 12 1 0 1.153874 2.455894 -0.330171 13 1 0 2.657019 1.140295 1.127473 14 6 0 -2.493910 0.730441 -0.110102 15 6 0 -2.493877 -0.730647 -0.109688 16 1 0 -1.320593 2.502521 -0.086128 17 1 0 -3.448577 1.222085 -0.285614 18 1 0 -3.448545 -1.222433 -0.284803 19 1 0 0.121766 1.083981 1.476295 20 1 0 0.122431 -1.083720 1.476327 21 1 0 1.003522 -1.126520 -1.483118 22 1 0 3.293895 -1.147530 -0.519090 23 1 0 3.294166 1.148227 -0.517384 24 1 0 1.004001 1.126933 -1.482826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535573 0.000000 3 C 2.522438 1.541761 0.000000 4 C 2.961194 2.569805 1.561333 0.000000 5 C 2.554990 2.707165 2.569770 1.541759 0.000000 6 C 1.540395 2.555030 2.960828 2.522367 1.535566 7 H 4.163762 2.730872 2.198931 3.556694 4.583549 8 H 1.106676 2.171991 2.819414 3.393223 3.300864 9 H 2.176648 1.105104 2.185841 3.527987 3.810218 10 C 3.866994 2.523296 1.504239 2.587522 3.748840 11 C 4.396284 3.748549 2.587555 1.504236 2.523313 12 H 3.507655 3.810222 3.527948 2.185840 1.105103 13 H 2.176985 3.300369 3.392006 2.818868 2.171975 14 C 5.181605 4.195816 2.924474 2.504205 3.694768 15 C 4.959650 3.694599 2.504235 2.924411 4.196107 16 H 5.004734 4.583161 3.556703 2.198942 2.730722 17 H 6.248506 5.259571 4.010183 3.502074 4.587809 18 H 5.939534 4.587660 3.502096 4.010118 5.259938 19 H 3.286044 3.243594 2.157502 1.127081 2.156677 20 H 2.730442 2.156668 1.127077 2.157500 3.243181 21 H 2.182936 1.106388 2.185135 2.879715 2.706444 22 H 1.105516 2.170947 3.481762 3.963207 3.305475 23 H 2.181408 3.306046 3.963217 3.481746 2.170970 24 H 2.869685 2.706342 2.879889 2.185159 1.106387 6 7 8 9 10 6 C 0.000000 7 H 5.004646 0.000000 8 H 2.176974 4.375871 0.000000 9 H 3.507651 2.486831 2.472530 0.000000 10 C 4.396153 1.088644 4.167093 2.732420 0.000000 11 C 3.866971 3.923639 4.883293 4.627017 2.839001 12 H 2.176659 5.547086 4.162077 4.911606 4.627316 13 H 1.106679 5.528266 2.281561 4.161459 4.882150 14 C 4.959619 3.439556 5.619017 4.848218 2.438800 15 C 5.181527 2.125439 5.313879 4.040970 1.341528 16 H 4.163770 5.005197 5.529530 5.546709 3.923629 17 H 5.939528 4.294509 6.698377 5.891439 3.387539 18 H 6.248462 2.491491 6.267914 4.764832 2.129653 19 H 2.730559 4.169109 3.392112 4.106064 3.248605 20 H 3.285028 2.555939 2.560208 2.492276 2.097763 21 H 2.870147 3.041390 3.089667 1.765562 2.808280 22 H 2.181405 4.828842 1.763968 2.515412 4.683174 23 H 1.105513 5.900120 2.889300 4.195814 5.334068 24 H 2.182936 4.531194 3.832419 3.766296 3.779750 11 12 13 14 15 11 C 0.000000 12 H 2.732602 0.000000 13 H 4.166843 2.472848 0.000000 14 C 1.341527 4.041281 5.313346 0.000000 15 C 2.438792 4.848582 5.618071 1.461088 0.000000 16 H 1.088642 2.486909 4.376058 2.125445 3.439554 17 H 2.129657 4.765167 6.267520 1.088075 2.180726 18 H 3.387539 5.891893 6.697381 2.180725 1.088076 19 H 2.097730 2.492130 2.559757 3.079514 3.556656 20 H 3.248979 4.105628 3.389996 3.557131 3.079801 21 H 3.779007 3.766376 3.832453 4.191122 3.778203 22 H 5.333618 4.195241 2.889797 6.098585 5.817190 23 H 4.683196 2.515133 1.763966 5.817410 6.099003 24 H 2.808177 1.765563 3.089710 3.778486 4.191809 16 17 18 19 20 16 H 0.000000 17 H 2.491511 0.000000 18 H 4.294523 2.444518 0.000000 19 H 2.556133 3.983810 4.600883 0.000000 20 H 4.169497 4.601442 3.984055 2.167701 0.000000 21 H 4.530235 5.174084 4.611513 3.797622 3.088117 22 H 5.899477 7.150560 6.746925 4.361606 3.747525 23 H 4.828674 6.747130 7.151103 3.747400 4.360777 24 H 3.040846 4.611704 5.174934 3.088135 3.797465 21 22 23 24 21 H 0.000000 22 H 2.485076 0.000000 23 H 3.369595 2.295758 0.000000 24 H 2.253453 3.368320 2.485435 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6215779 1.1022553 0.8288685 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.0247226424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000077 0.000000 -0.000257 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168769073692E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.02D-03 Max=1.74D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.57D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-05 Max=2.79D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.24D-06 Max=5.51D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.10D-06 Max=1.57D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-07 Max=1.19D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.31D-08 Max=3.76D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.36D-09 Max=2.71D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035252 0.000005194 -0.001413151 2 6 -0.000751713 0.000039892 0.000592721 3 6 0.000036657 0.000009716 0.001871378 4 6 0.000036678 -0.000009212 0.001871788 5 6 -0.000750504 -0.000038530 0.000594251 6 6 -0.000032915 -0.000005555 -0.001414700 7 1 -0.000008165 0.000000469 0.000281664 8 1 0.000125754 0.000003137 -0.000155959 9 1 -0.000053704 0.000004708 0.000056965 10 6 0.000060676 -0.000025696 0.001425574 11 6 0.000061028 0.000025675 0.001424497 12 1 -0.000053509 -0.000004618 0.000057347 13 1 0.000126392 -0.000003027 -0.000156200 14 6 0.000737054 0.000053561 -0.002290368 15 6 0.000736551 -0.000055240 -0.002289496 16 1 -0.000008131 -0.000000363 0.000281470 17 1 0.000110926 -0.000004025 -0.000354602 18 1 0.000110805 0.000003820 -0.000354446 19 1 0.000052158 0.000019878 0.000134396 20 1 0.000052263 -0.000019865 0.000134308 21 1 -0.000183467 -0.000008033 0.000071602 22 1 -0.000093122 0.000003396 -0.000220096 23 1 -0.000093004 -0.000003696 -0.000220602 24 1 -0.000183455 0.000008413 0.000071661 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290368 RMS 0.000637449 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 = 0.000000017 at pt 73 Maximum DWI gradient std dev = 0.007924376 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18257 NET REACTION COORDINATE UP TO THIS POINT = 6.02122 # 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 2.460896 -0.770155 0.095880 2 6 0 1.132103 -1.353403 -0.405524 3 6 0 -0.043157 -0.780558 0.412030 4 6 0 -0.043299 0.780685 0.411954 5 6 0 1.132241 1.353610 -0.405139 6 6 0 2.460790 0.770123 0.096612 7 1 0 -1.320645 -2.503842 -0.069849 8 1 0 2.665027 -1.141222 1.118312 9 1 0 1.150757 -2.455613 -0.327356 10 6 0 -1.349435 -1.419810 0.026969 11 6 0 -1.349506 1.419715 0.026298 12 1 0 1.150954 2.455801 -0.326739 13 1 0 2.664143 1.140258 1.119539 14 6 0 -2.490826 0.730420 -0.120531 15 6 0 -2.490795 -0.730634 -0.120113 16 1 0 -1.320725 2.503692 -0.071127 17 1 0 -3.443780 1.222142 -0.305008 18 1 0 -3.443754 -1.222501 -0.304188 19 1 0 0.124434 1.085061 1.483708 20 1 0 0.125106 -1.084799 1.483736 21 1 0 0.993430 -1.127181 -1.479714 22 1 0 3.289283 -1.147479 -0.531543 23 1 0 3.289564 1.148163 -0.529865 24 1 0 0.993910 1.127614 -1.479420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535342 0.000000 3 C 2.523953 1.542006 0.000000 4 C 2.962431 2.569858 1.561243 0.000000 5 C 2.554745 2.707013 2.569825 1.542005 0.000000 6 C 1.540279 2.554783 2.962069 2.523889 1.535335 7 H 4.163314 2.729864 2.198611 3.556946 4.583558 8 H 1.106674 2.171855 2.821909 3.395246 3.300685 9 H 2.176318 1.105135 2.185848 3.527885 3.810062 10 C 3.865931 2.519819 1.504419 2.587736 3.746637 11 C 4.395400 3.746337 2.587768 1.504416 2.519836 12 H 3.507328 3.810066 3.527847 2.185846 1.105134 13 H 2.176894 3.300199 3.394051 2.821385 2.171840 14 C 5.178620 4.189171 2.925365 2.505285 3.687273 15 C 4.956557 3.687097 2.505314 2.925306 4.189475 16 H 5.004661 4.583162 3.556954 2.198622 2.729706 17 H 6.244611 5.251880 4.011134 3.503169 4.579005 18 H 5.935449 4.578850 3.503190 4.011073 5.252263 19 H 3.290433 3.245104 2.158035 1.126693 2.157669 20 H 2.735153 2.157660 1.126689 2.158033 3.244689 21 H 2.182526 1.106477 2.184801 2.879786 2.707084 22 H 1.105558 2.170648 3.482832 3.964102 3.305187 23 H 2.181328 3.305743 3.964109 3.482821 2.170670 24 H 2.869694 2.706990 2.879968 2.184824 1.106476 6 7 8 9 10 6 C 0.000000 7 H 5.004579 0.000000 8 H 2.176884 4.376533 0.000000 9 H 3.507323 2.485249 2.471961 0.000000 10 C 4.395279 1.088728 4.169478 2.729358 0.000000 11 C 3.865911 3.924842 4.885424 4.625425 2.839525 12 H 2.176328 5.547329 4.161629 4.911414 4.625734 13 H 1.106676 5.529254 2.281481 4.161026 4.884308 14 C 4.956534 3.439817 5.623219 4.843006 2.438856 15 C 5.178556 2.125099 5.318343 4.034774 1.341379 16 H 4.163323 5.007535 5.530496 5.546944 3.924833 17 H 5.935451 4.294877 6.702899 5.885249 3.387684 18 H 6.244584 2.490852 6.272744 4.757166 2.129499 19 H 2.735285 4.169175 3.397714 4.107270 3.250962 20 H 3.289418 2.552940 2.566694 2.492217 2.099684 21 H 2.870142 3.039385 3.089364 1.765620 2.800847 22 H 2.181326 4.827455 1.764017 2.515194 4.680150 23 H 1.105556 5.899388 2.889258 4.195558 5.331497 24 H 2.182525 4.531173 3.832552 3.767143 3.774896 11 12 13 14 15 11 C 0.000000 12 H 2.729544 0.000000 13 H 4.169251 2.472269 0.000000 14 C 1.341379 4.035099 5.317842 0.000000 15 C 2.438848 4.843387 5.622309 1.461054 0.000000 16 H 1.088727 2.485323 4.376736 2.125105 3.439815 17 H 2.129503 4.757518 6.272382 1.088093 2.180758 18 H 3.387684 5.885725 6.701943 2.180757 1.088093 19 H 2.099652 2.492065 2.566279 3.088517 3.564886 20 H 3.251338 4.106827 3.395620 3.565359 3.088802 21 H 3.774136 3.767217 3.832582 4.175895 3.761062 22 H 5.331045 4.195000 2.889744 6.091395 5.809676 23 H 4.680174 2.514922 1.764015 5.809903 6.091825 24 H 2.800733 1.765621 3.089406 3.761347 4.176598 16 17 18 19 20 16 H 0.000000 17 H 2.490870 0.000000 18 H 4.294890 2.444643 0.000000 19 H 2.553137 3.993801 4.610138 0.000000 20 H 4.169568 4.610697 3.994044 2.169860 0.000000 21 H 4.530196 5.156364 4.591247 3.798821 3.088336 22 H 5.898747 7.141469 6.737292 4.365976 3.751973 23 H 4.827284 6.737504 7.142027 3.751867 4.365147 24 H 3.038818 4.591435 5.157235 3.088353 3.798669 21 22 23 24 21 H 0.000000 22 H 2.484026 0.000000 23 H 3.369219 2.295643 0.000000 24 H 2.254795 3.367976 2.484372 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6188711 1.1035891 0.8298203 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.0517368324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000080 0.000000 -0.000256 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165681821677E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.02D-03 Max=1.76D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.56D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.81D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.23D-06 Max=5.50D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.10D-06 Max=1.57D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.72D-07 Max=1.17D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.31D-08 Max=3.77D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.36D-09 Max=2.70D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041225 0.000004170 -0.001314230 2 6 -0.000688638 0.000006295 0.000585693 3 6 0.000023167 0.000009642 0.001706225 4 6 0.000023181 -0.000009187 0.001706569 5 6 -0.000687500 -0.000005056 0.000587111 6 6 -0.000039119 -0.000004477 -0.001315524 7 1 -0.000010118 0.000003892 0.000249978 8 1 0.000118010 0.000003885 -0.000148023 9 1 -0.000048156 0.000002370 0.000062444 10 6 0.000042431 -0.000009579 0.001265762 11 6 0.000042784 0.000009547 0.001264711 12 1 -0.000047975 -0.000002293 0.000062794 13 1 0.000118572 -0.000003797 -0.000148236 14 6 0.000709995 0.000052753 -0.002075219 15 6 0.000709519 -0.000054281 -0.002074388 16 1 -0.000010081 -0.000003796 0.000249791 17 1 0.000107159 -0.000004055 -0.000320867 18 1 0.000107044 0.000003868 -0.000320722 19 1 0.000043743 0.000017587 0.000123183 20 1 0.000043845 -0.000017572 0.000123105 21 1 -0.000168072 -0.000016410 0.000069704 22 1 -0.000090310 0.000004090 -0.000204595 23 1 -0.000090202 -0.000004352 -0.000205028 24 1 -0.000168051 0.000016755 0.000069764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075219 RMS 0.000582010 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 = 0.000000016 at pt 49 Maximum DWI gradient std dev = 0.008512940 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18258 NET REACTION COORDINATE UP TO THIS POINT = 6.20380 # 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 2.460665 -0.770095 0.089283 2 6 0 1.128612 -1.353467 -0.402503 3 6 0 -0.043063 -0.780510 0.420541 4 6 0 -0.043205 0.780638 0.420466 5 6 0 1.128756 1.353680 -0.402111 6 6 0 2.460570 0.770061 0.090009 7 1 0 -1.320905 -2.504870 -0.055225 8 1 0 2.672310 -1.141148 1.110189 9 1 0 1.147869 -2.455637 -0.323370 10 6 0 -1.348772 -1.420024 0.033266 11 6 0 -1.348841 1.419929 0.032589 12 1 0 1.148077 2.455830 -0.322732 13 1 0 2.671460 1.140191 1.111409 14 6 0 -2.487590 0.730399 -0.130884 15 6 0 -2.487562 -0.730621 -0.130462 16 1 0 -1.320984 2.504724 -0.056516 17 1 0 -3.438758 1.222199 -0.324253 18 1 0 -3.438737 -1.222568 -0.323424 19 1 0 0.126885 1.086105 1.491135 20 1 0 0.127563 -1.085842 1.491160 21 1 0 0.983300 -1.128338 -1.476137 22 1 0 3.284465 -1.147398 -0.544248 23 1 0 3.284756 1.148068 -0.542596 24 1 0 0.983781 1.128792 -1.475841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535103 0.000000 3 C 2.525569 1.542240 0.000000 4 C 2.963751 2.569988 1.561148 0.000000 5 C 2.554578 2.707147 2.569957 1.542239 0.000000 6 C 1.540156 2.554614 2.963393 2.525510 1.535096 7 H 4.163004 2.728821 2.198329 3.557157 4.583620 8 H 1.106673 2.171709 2.824700 3.397500 3.300573 9 H 2.175952 1.105175 2.185812 3.527808 3.810179 10 C 3.864887 2.516297 1.504605 2.587922 3.744480 11 C 4.394514 3.744169 2.587952 1.504602 2.516314 12 H 3.507027 3.810182 3.527771 2.185810 1.105174 13 H 2.176779 3.300097 3.396325 2.824196 2.171694 14 C 5.175441 4.182486 2.926196 2.506298 3.679674 15 C 4.953261 3.679491 2.506325 2.926142 4.182805 16 H 5.004654 4.583215 3.557165 2.198341 2.728656 17 H 6.240468 5.244144 4.012020 3.504192 4.570069 18 H 5.931105 4.569909 3.504212 4.011963 5.244544 19 H 3.295026 3.246665 2.158542 1.126310 2.158639 20 H 2.740131 2.158629 1.126306 2.158540 3.246248 21 H 2.182083 1.106567 2.184444 2.880105 2.708340 22 H 1.105607 2.170314 3.483945 3.965021 3.304948 23 H 2.181226 3.305490 3.965026 3.483937 2.170334 24 H 2.869942 2.708254 2.880296 2.184466 1.106566 6 7 8 9 10 6 C 0.000000 7 H 5.004580 0.000000 8 H 2.176769 4.377636 0.000000 9 H 3.507021 2.483782 2.471213 0.000000 10 C 4.394403 1.088806 4.172126 2.726334 0.000000 11 C 3.864872 3.925881 4.887740 4.623882 2.839953 12 H 2.175962 5.547610 4.161106 4.911468 4.624201 13 H 1.106675 5.530505 2.281339 4.160517 4.886650 14 C 4.953247 3.440035 5.627391 4.837814 2.438887 15 C 5.175390 2.124784 5.322784 4.028555 1.341241 16 H 4.163012 5.009594 5.531725 5.547218 3.925873 17 H 5.931114 4.295198 6.707324 5.879084 3.387803 18 H 6.240459 2.490269 6.277482 4.749465 2.129360 19 H 2.740278 4.169224 3.403669 4.108378 3.253249 20 H 3.294013 2.550100 2.573701 2.491963 2.101594 21 H 2.870376 3.036971 3.089014 1.765695 2.793195 22 H 2.181224 4.826107 1.764068 2.515019 4.677043 23 H 1.105604 5.898610 2.889169 4.195359 5.328817 24 H 2.182081 4.531360 3.832924 3.768719 3.770234 11 12 13 14 15 11 C 0.000000 12 H 2.726526 0.000000 13 H 4.171921 2.471510 0.000000 14 C 1.341241 4.028895 5.322313 0.000000 15 C 2.438880 4.838213 5.626516 1.461019 0.000000 16 H 1.088804 2.483852 4.377854 2.124790 3.440033 17 H 2.129363 4.749832 6.277150 1.088109 2.180788 18 H 3.387802 5.879582 6.706406 2.180787 1.088109 19 H 2.101563 2.491805 2.573320 3.097250 3.572870 20 H 3.253627 4.107930 3.401594 3.573343 3.097534 21 H 3.769456 3.768788 3.832950 4.160732 3.743782 22 H 5.328362 4.194816 2.889644 6.083882 5.801829 23 H 4.677068 2.514753 1.764066 5.802063 6.084323 24 H 2.793071 1.765697 3.089053 3.744068 4.161452 16 17 18 19 20 16 H 0.000000 17 H 2.490285 0.000000 18 H 4.295210 2.444768 0.000000 19 H 2.550300 4.003495 4.619119 0.000000 20 H 4.169622 4.619678 4.003737 2.171947 0.000000 21 H 4.530363 5.138722 4.570781 3.800251 3.088518 22 H 5.897969 7.131979 6.727248 4.370542 3.756688 23 H 4.825933 6.727467 7.132554 3.756601 4.369712 24 H 3.036382 4.570967 5.139614 3.088534 3.800105 21 22 23 24 21 H 0.000000 22 H 2.482770 0.000000 23 H 3.369010 2.295467 0.000000 24 H 2.257130 3.367796 2.483103 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6159479 1.1049609 0.8307963 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.0782837029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000084 0.000000 -0.000254 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.162870276739E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.02D-03 Max=1.78D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.56D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.82D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.48D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.10D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.73D-07 Max=1.14D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.31D-08 Max=3.77D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.37D-09 Max=2.69D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046885 0.000003014 -0.001209963 2 6 -0.000625105 -0.000017531 0.000565627 3 6 0.000012503 0.000009427 0.001543242 4 6 0.000012506 -0.000009014 0.001543528 5 6 -0.000624036 0.000018651 0.000566940 6 6 -0.000045012 -0.000003275 -0.001211001 7 1 -0.000011765 0.000006813 0.000221178 8 1 0.000109031 0.000004420 -0.000139266 9 1 -0.000042754 0.000000822 0.000064743 10 6 0.000025045 0.000003616 0.001119516 11 6 0.000025395 -0.000003655 0.001118480 12 1 -0.000042586 -0.000000757 0.000065060 13 1 0.000109520 -0.000004355 -0.000139448 14 6 0.000678005 0.000052148 -0.001867847 15 6 0.000677564 -0.000053534 -0.001867055 16 1 -0.000011726 -0.000006723 0.000220998 17 1 0.000102766 -0.000004074 -0.000288324 18 1 0.000102656 0.000003904 -0.000288188 19 1 0.000036596 0.000015470 0.000111920 20 1 0.000036693 -0.000015455 0.000111851 21 1 -0.000152538 -0.000021997 0.000066997 22 1 -0.000086730 0.000004582 -0.000187842 23 1 -0.000086633 -0.000004805 -0.000188204 24 1 -0.000152508 0.000022309 0.000067058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867847 RMS 0.000527797 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 = 0.000000016 at pt 49 Maximum DWI gradient std dev = 0.009236600 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18258 NET REACTION COORDINATE UP TO THIS POINT = 6.38638 # 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 2.460380 -0.770032 0.082600 2 6 0 1.125111 -1.353652 -0.399309 3 6 0 -0.043012 -0.780459 0.429024 4 6 0 -0.043154 0.780589 0.428950 5 6 0 1.125261 1.353871 -0.398910 6 6 0 2.460295 0.769996 0.083320 7 1 0 -1.321296 -2.505771 -0.040928 8 1 0 2.679736 -1.141049 1.101890 9 1 0 1.145027 -2.455764 -0.318895 10 6 0 -1.348140 -1.420194 0.039425 11 6 0 -1.348207 1.420100 0.038742 12 1 0 1.145245 2.455962 -0.318236 13 1 0 2.678917 1.140097 1.103105 14 6 0 -2.484206 0.730378 -0.141166 15 6 0 -2.484180 -0.730607 -0.140739 16 1 0 -1.321372 2.505629 -0.042231 17 1 0 -3.433514 1.222256 -0.343357 18 1 0 -3.433499 -1.222635 -0.342518 19 1 0 0.129149 1.087115 1.498567 20 1 0 0.129833 -1.086851 1.498587 21 1 0 0.973149 -1.129920 -1.472409 22 1 0 3.279451 -1.147291 -0.557151 23 1 0 3.279752 1.147948 -0.555523 24 1 0 0.973633 1.130393 -1.472109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534859 0.000000 3 C 2.527269 1.542465 0.000000 4 C 2.965142 2.570184 1.561048 0.000000 5 C 2.554478 2.707524 2.570156 1.542465 0.000000 6 C 1.540028 2.554512 2.964788 2.527217 1.534852 7 H 4.162826 2.727769 2.198083 3.557330 4.583735 8 H 1.106673 2.171557 2.827743 3.399952 3.300519 9 H 2.175557 1.105221 2.185742 3.527752 3.810527 10 C 3.863858 2.512745 1.504795 2.588082 3.742364 11 C 4.393624 3.742044 2.588109 1.504792 2.512761 12 H 3.506749 3.810530 3.527715 2.185739 1.105220 13 H 2.176644 3.300052 3.398796 2.827260 2.171542 14 C 5.172063 4.175762 2.926973 2.507248 3.671979 15 C 4.949759 3.671788 2.507273 2.926922 4.176095 16 H 5.004716 4.583322 3.557338 2.198094 2.727595 17 H 6.236075 5.236363 4.012847 3.505149 4.561013 18 H 5.926499 4.560846 3.505168 4.012794 5.236779 19 H 3.299787 3.248264 2.159026 1.125933 2.159587 20 H 2.745331 2.159577 1.125930 2.159023 3.247845 21 H 2.181610 1.106658 2.184068 2.880639 2.710121 22 H 1.105660 2.169949 3.485092 3.965958 3.304752 23 H 2.181105 3.305281 3.965961 3.485089 2.169969 24 H 2.870392 2.710042 2.880838 2.184089 1.106657 6 7 8 9 10 6 C 0.000000 7 H 5.004649 0.000000 8 H 2.176634 4.379127 0.000000 9 H 3.506742 2.482441 2.470312 0.000000 10 C 4.393522 1.088878 4.174989 2.723358 0.000000 11 C 3.863846 3.926771 4.890204 4.622385 2.840294 12 H 2.175565 5.547929 4.160518 4.911727 4.622713 13 H 1.106675 5.531985 2.281147 4.159942 4.889140 14 C 4.949753 3.440213 5.631494 4.832641 2.438897 15 C 5.172026 2.124493 5.327159 4.022319 1.341111 16 H 4.162834 5.011401 5.533185 5.547530 3.926764 17 H 5.926515 4.295476 6.711615 5.872944 3.387898 18 H 6.236083 2.489739 6.282087 4.741736 2.129233 19 H 2.745492 4.169252 3.409921 4.109400 3.255468 20 H 3.298774 2.547394 2.581145 2.491542 2.103491 21 H 2.870814 3.034235 3.088620 1.765786 2.785370 22 H 2.181104 4.824813 1.764119 2.514883 4.673861 23 H 1.105658 5.897806 2.889039 4.195210 5.326040 24 H 2.181607 4.531740 3.833499 3.770916 3.765749 11 12 13 14 15 11 C 0.000000 12 H 2.723554 0.000000 13 H 4.174805 2.470599 0.000000 14 C 1.341111 4.022675 5.326718 0.000000 15 C 2.438891 4.833059 5.630653 1.460985 0.000000 16 H 1.088876 2.482508 4.379359 2.124498 3.440212 17 H 2.129237 4.742120 6.281784 1.088123 2.180817 18 H 3.387898 5.873463 6.710735 2.180816 1.088123 19 H 2.103461 2.491378 2.580797 3.105738 3.580633 20 H 3.255849 4.108945 3.407863 3.581105 3.106022 21 H 3.764953 3.770979 3.833521 4.145627 3.726382 22 H 5.325580 4.194681 2.889504 6.076054 5.793658 23 H 4.673887 2.514622 1.764118 5.793899 6.076507 24 H 2.785237 1.765788 3.088659 3.726671 4.146365 16 17 18 19 20 16 H 0.000000 17 H 2.489753 0.000000 18 H 4.295487 2.444891 0.000000 19 H 2.547597 4.012919 4.627851 0.000000 20 H 4.169656 4.628410 4.013159 2.173966 0.000000 21 H 4.530723 5.121149 4.550143 3.801878 3.088665 22 H 5.897164 7.122104 6.716803 4.375265 3.761622 23 H 4.824635 6.717029 7.122694 3.761553 4.374435 24 H 3.033623 4.550326 5.122064 3.088679 3.801737 21 22 23 24 21 H 0.000000 22 H 2.481335 0.000000 23 H 3.368943 2.295240 0.000000 24 H 2.260313 3.367757 2.481657 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6128195 1.1063708 0.8317990 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.1045594442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000087 0.000000 -0.000251 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.160329166275E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.02D-03 Max=1.80D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.55D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.83D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.46D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.10D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.73D-07 Max=1.12D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 28 RMS=3.31D-08 Max=3.78D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.39D-09 Max=2.69D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052151 0.000001753 -0.001101400 2 6 -0.000561723 -0.000033235 0.000534648 3 6 0.000004342 0.000009066 0.001382819 4 6 0.000004332 -0.000008693 0.001383047 5 6 -0.000560722 0.000034241 0.000535862 6 6 -0.000050504 -0.000001978 -0.001102184 7 1 -0.000013077 0.000009316 0.000194707 8 1 0.000099054 0.000004775 -0.000129762 9 1 -0.000037554 -0.000000091 0.000064365 10 6 0.000008811 0.000014328 0.000984417 11 6 0.000009149 -0.000014366 0.000983391 12 1 -0.000037401 0.000000144 0.000064651 13 1 0.000099472 -0.000004732 -0.000129910 14 6 0.000641733 0.000051730 -0.001667196 15 6 0.000641328 -0.000052980 -0.001666433 16 1 -0.000013037 -0.000009233 0.000194531 17 1 0.000097817 -0.000004092 -0.000256838 18 1 0.000097713 0.000003938 -0.000256712 19 1 0.000030525 0.000013519 0.000100661 20 1 0.000030619 -0.000013503 0.000100600 21 1 -0.000136981 -0.000025237 0.000063586 22 1 -0.000082446 0.000004902 -0.000170102 23 1 -0.000082357 -0.000005087 -0.000170395 24 1 -0.000136943 0.000025517 0.000063648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667196 RMS 0.000474610 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 = 0.000000015 at pt 49 Maximum DWI gradient std dev = 0.010132162 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18258 NET REACTION COORDINATE UP TO THIS POINT = 6.56896 # 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 2.460031 -0.769966 0.075848 2 6 0 1.121604 -1.353939 -0.395973 3 6 0 -0.042999 -0.780405 0.437474 4 6 0 -0.043140 0.780539 0.437402 5 6 0 1.121759 1.354164 -0.395566 6 6 0 2.459956 0.769929 0.076564 7 1 0 -1.321817 -2.506557 -0.026901 8 1 0 2.687255 -1.140930 1.093435 9 1 0 1.142230 -2.455976 -0.314012 10 6 0 -1.347539 -1.420326 0.045470 11 6 0 -1.347604 1.420231 0.044780 12 1 0 1.142459 2.456179 -0.313332 13 1 0 2.686466 1.139980 1.094645 14 6 0 -2.480673 0.730357 -0.151382 15 6 0 -2.480650 -0.730594 -0.150951 16 1 0 -1.321890 2.506419 -0.028218 17 1 0 -3.428049 1.222311 -0.362327 18 1 0 -3.428040 -1.222702 -0.361478 19 1 0 0.131252 1.088095 1.505993 20 1 0 0.131944 -1.087830 1.506010 21 1 0 0.962992 -1.131858 -1.468548 22 1 0 3.274248 -1.147162 -0.570205 23 1 0 3.274559 1.147808 -0.568599 24 1 0 0.963478 1.132352 -1.468245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534610 0.000000 3 C 2.529040 1.542684 0.000000 4 C 2.966590 2.570435 1.560944 0.000000 5 C 2.554434 2.708104 2.570409 1.542684 0.000000 6 C 1.539896 2.554466 2.966239 2.528994 1.534604 7 H 4.162773 2.726728 2.197867 3.557470 4.583901 8 H 1.106674 2.171399 2.830998 3.402570 3.300515 9 H 2.175137 1.105273 2.185643 3.527712 3.811068 10 C 3.862833 2.509171 1.504988 2.588217 3.740286 11 C 4.392723 3.739956 2.588243 1.504986 2.509188 12 H 3.506490 3.811071 3.527676 2.185639 1.105272 13 H 2.176492 3.300056 3.401431 2.830533 2.171385 14 C 5.168478 4.168994 2.927697 2.508137 3.664189 15 C 4.946041 3.663991 2.508161 2.927650 4.169341 16 H 5.004844 4.583478 3.557478 2.197878 2.726547 17 H 6.231425 5.228531 4.013617 3.506043 4.551840 18 H 5.921622 4.551667 3.506060 4.013568 5.228965 19 H 3.304681 3.249892 2.159488 1.125563 2.160515 20 H 2.750708 2.160504 1.125559 2.159486 3.249471 21 H 2.181112 1.106749 2.183679 2.881355 2.712343 22 H 1.105717 2.169560 3.486266 3.966909 3.304594 23 H 2.180969 3.305110 3.966910 3.486266 2.169578 24 H 2.871012 2.712271 2.881562 2.183699 1.106749 6 7 8 9 10 6 C 0.000000 7 H 5.004785 0.000000 8 H 2.176482 4.380953 0.000000 9 H 3.506482 2.481233 2.469283 0.000000 10 C 4.392630 1.088944 4.178020 2.720431 0.000000 11 C 3.862825 3.927527 4.892781 4.620929 2.840557 12 H 2.175145 5.548283 4.159877 4.912155 4.621268 13 H 1.106677 5.533663 2.280911 4.159313 4.891741 14 C 4.946044 3.440357 5.635492 4.827483 2.438889 15 C 5.168455 2.124224 5.331427 4.016067 1.340989 16 H 4.162780 5.012977 5.534845 5.547877 3.927520 17 H 5.921645 4.295717 6.715735 5.866821 3.387972 18 H 6.231449 2.489258 6.286517 4.733982 2.129119 19 H 2.750883 4.169256 3.416417 4.110345 3.257625 20 H 3.303668 2.544803 2.588948 2.490980 2.105374 21 H 2.871423 3.031252 3.088191 1.765890 2.777411 22 H 2.180968 4.823582 1.764171 2.514782 4.670608 23 H 1.105715 5.896990 2.888876 4.195104 5.323173 24 H 2.181108 4.532296 3.834243 3.773633 3.761422 11 12 13 14 15 11 C 0.000000 12 H 2.720633 0.000000 13 H 4.177855 2.469562 0.000000 14 C 1.340989 4.016439 5.331013 0.000000 15 C 2.438884 4.827920 5.634682 1.460951 0.000000 16 H 1.088942 2.481296 4.381198 2.124228 3.440355 17 H 2.129122 4.734382 6.286242 1.088135 2.180845 18 H 3.387972 5.867363 6.714890 2.180844 1.088136 19 H 2.105344 2.490811 2.588632 3.114004 3.588192 20 H 3.258009 4.109883 3.414373 3.588665 3.114287 21 H 3.760608 3.773691 3.834263 4.130569 3.708874 22 H 5.322708 4.194588 2.889331 6.067916 5.785167 23 H 4.670636 2.514527 1.764170 5.785416 6.068382 24 H 2.777268 1.765892 3.088227 3.709166 4.131326 16 17 18 19 20 16 H 0.000000 17 H 2.489271 0.000000 18 H 4.295727 2.445013 0.000000 19 H 2.545009 4.022096 4.636355 0.000000 20 H 4.169666 4.636915 4.022336 2.175924 0.000000 21 H 4.531258 5.103634 4.529351 3.803666 3.088781 22 H 5.896345 7.111849 6.705963 4.380113 3.766731 23 H 4.823399 6.706195 7.112457 3.766679 4.379281 24 H 3.030618 4.529532 5.104571 3.088794 3.803531 21 22 23 24 21 H 0.000000 22 H 2.479749 0.000000 23 H 3.368995 2.294970 0.000000 24 H 2.264211 3.367835 2.480060 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6094953 1.1078203 0.8328321 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.1308137869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000090 0.000000 -0.000249 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.158054248041E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.02D-03 Max=1.81D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.54D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.84D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.45D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.73D-07 Max=1.10D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 28 RMS=3.31D-08 Max=3.79D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=2.68D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056695 0.000000422 -0.000989505 2 6 -0.000498820 -0.000042296 0.000494747 3 6 -0.000001649 0.000008570 0.001225129 4 6 -0.000001676 -0.000008231 0.001225304 5 6 -0.000497889 0.000043195 0.000495869 6 6 -0.000055267 -0.000000619 -0.000990041 7 1 -0.000014040 0.000011470 0.000170102 8 1 0.000088323 0.000004980 -0.000119591 9 1 -0.000032583 -0.000000507 0.000061783 10 6 -0.000006184 0.000022936 0.000858421 11 6 -0.000005860 -0.000022974 0.000857401 12 1 -0.000032442 0.000000550 0.000062040 13 1 0.000088672 -0.000004961 -0.000119706 14 6 0.000601458 0.000051474 -0.001472368 15 6 0.000601092 -0.000052596 -0.001471627 16 1 -0.000014000 -0.000011391 0.000169930 17 1 0.000092347 -0.000004116 -0.000226289 18 1 0.000092250 0.000003975 -0.000226171 19 1 0.000025354 0.000011720 0.000089445 20 1 0.000025447 -0.000011702 0.000089392 21 1 -0.000121478 -0.000026541 0.000059573 22 1 -0.000077504 0.000005075 -0.000151622 23 1 -0.000077422 -0.000005225 -0.000151848 24 1 -0.000121433 0.000026791 0.000059633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472368 RMS 0.000422295 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 = 0.000000015 at pt 49 Maximum DWI gradient std dev = 0.011253787 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18258 NET REACTION COORDINATE UP TO THIS POINT = 6.75154 # 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 2.459611 -0.769899 0.069042 2 6 0 1.118090 -1.354311 -0.392521 3 6 0 -0.043018 -0.780351 0.445888 4 6 0 -0.043160 0.780486 0.445816 5 6 0 1.118251 1.354542 -0.392106 6 6 0 2.459546 0.769860 0.069756 7 1 0 -1.322469 -2.507237 -0.013097 8 1 0 2.694823 -1.140794 1.084841 9 1 0 1.139477 -2.456256 -0.308795 10 6 0 -1.346967 -1.420422 0.051418 11 6 0 -1.347030 1.420327 0.050721 12 1 0 1.139718 2.456463 -0.308094 13 1 0 2.694062 1.139846 1.086049 14 6 0 -2.476989 0.730337 -0.161536 15 6 0 -2.476969 -0.730582 -0.161100 16 1 0 -1.322540 2.507104 -0.014430 17 1 0 -3.422362 1.222366 -0.381172 18 1 0 -3.422359 -1.222767 -0.380312 19 1 0 0.133220 1.089047 1.513408 20 1 0 0.133919 -1.088781 1.513421 21 1 0 0.952836 -1.134093 -1.464572 22 1 0 3.268862 -1.147015 -0.583368 23 1 0 3.269185 1.147651 -0.581779 24 1 0 0.953326 1.134607 -1.464266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534359 0.000000 3 C 2.530865 1.542897 0.000000 4 C 2.968083 2.570733 1.560837 0.000000 5 C 2.554438 2.708852 2.570709 1.542897 0.000000 6 C 1.539759 2.554468 2.967736 2.530824 1.534353 7 H 4.162839 2.725716 2.197680 3.557578 4.584114 8 H 1.106677 2.171238 2.834423 3.405322 3.300553 9 H 2.174699 1.105329 2.185521 3.527686 3.811768 10 C 3.861804 2.505585 1.505184 2.588332 3.738240 11 C 4.391804 3.737899 2.588356 1.505182 2.505601 12 H 3.506247 3.811771 3.527650 2.185516 1.105328 13 H 2.176326 3.300102 3.404198 2.833976 2.171224 14 C 5.164678 4.162175 2.928371 2.508967 3.656303 15 C 4.942098 3.656096 2.508989 2.928327 4.162537 16 H 5.005035 4.583682 3.557587 2.197691 2.725527 17 H 6.226509 5.220640 4.014332 3.506875 4.542550 18 H 5.916467 4.542370 3.506891 4.014287 5.221092 19 H 3.309678 3.251543 2.159932 1.125198 2.161425 20 H 2.756222 2.161414 1.125195 2.159930 3.251118 21 H 2.180593 1.106842 2.183281 2.882222 2.714931 22 H 1.105777 2.169151 3.487458 3.967868 3.304466 23 H 2.180820 3.304972 3.967868 3.487462 2.169169 24 H 2.871772 2.714866 2.882439 2.183300 1.106841 6 7 8 9 10 6 C 0.000000 7 H 5.004985 0.000000 8 H 2.176316 4.383066 0.000000 9 H 3.506239 2.480165 2.468150 0.000000 10 C 4.391721 1.089004 4.181174 2.717556 0.000000 11 C 3.861798 3.928160 4.895438 4.619509 2.840750 12 H 2.174706 5.548668 4.159192 4.912720 4.619858 13 H 1.106679 5.535509 2.280640 4.158638 4.894419 14 C 4.942109 3.440470 5.639346 4.822332 2.438865 15 C 5.164668 2.123977 5.335548 4.009794 1.340876 16 H 4.162844 5.014341 5.536673 5.548254 3.928154 17 H 5.916496 4.295924 6.719647 5.860706 3.388027 18 H 6.226550 2.488824 6.290731 4.726199 2.129016 19 H 2.756411 4.169234 3.423108 4.111223 3.259724 20 H 3.308663 2.542310 2.597039 2.490302 2.107240 21 H 2.872173 3.028088 3.087729 1.766005 2.769350 22 H 2.180819 4.822421 1.764222 2.514714 4.667289 23 H 1.105775 5.896176 2.888683 4.195035 5.320225 24 H 2.180587 4.533009 3.835128 3.776780 3.757236 11 12 13 14 15 11 C 0.000000 12 H 2.717764 0.000000 13 H 4.181028 2.468420 0.000000 14 C 1.340876 4.010183 5.335160 0.000000 15 C 2.438860 4.822788 5.638567 1.460918 0.000000 16 H 1.089003 2.480225 4.383324 2.123981 3.440469 17 H 2.129019 4.726617 6.290483 1.088146 2.180872 18 H 3.388027 5.861271 6.718835 2.180871 1.088146 19 H 2.107211 2.490127 2.596753 3.122067 3.595568 20 H 3.260111 4.110755 3.421075 3.596041 3.122349 21 H 3.756402 3.776832 3.835144 4.115544 3.691263 22 H 5.319753 4.194531 2.889131 6.059472 5.776357 23 H 4.667317 2.514463 1.764221 5.776614 6.059951 24 H 2.769198 1.766007 3.087765 3.691559 4.116321 16 17 18 19 20 16 H 0.000000 17 H 2.488836 0.000000 18 H 4.295934 2.445133 0.000000 19 H 2.542520 4.031050 4.644653 0.000000 20 H 4.169650 4.645214 4.031289 2.177828 0.000000 21 H 4.531948 5.086158 4.508416 3.805586 3.088870 22 H 5.895527 7.101220 6.694730 4.385053 3.771973 23 H 4.822233 6.694970 7.101847 3.771938 4.384219 24 H 3.027431 4.508596 5.087120 3.088882 3.805457 21 22 23 24 21 H 0.000000 22 H 2.478037 0.000000 23 H 3.369147 2.294666 0.000000 24 H 2.268700 3.368010 2.478337 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6059837 1.1093121 0.8338994 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.1573197920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000093 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.156042011631E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.02D-03 Max=1.83D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.62D-04 Max=2.54D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.85D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.43D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.74D-07 Max=1.09D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 28 RMS=3.32D-08 Max=3.80D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.42D-09 Max=2.66D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060063 -0.000000953 -0.000875151 2 6 -0.000436536 -0.000046010 0.000447740 3 6 -0.000005807 0.000007958 0.001070225 4 6 -0.000005852 -0.000007645 0.001070351 5 6 -0.000435668 0.000046812 0.000448779 6 6 -0.000058846 0.000000773 -0.000875441 7 1 -0.000014648 0.000013326 0.000146985 8 1 0.000077074 0.000005062 -0.000108837 9 1 -0.000027845 -0.000000545 0.000057433 10 6 -0.000019972 0.000029775 0.000739810 11 6 -0.000019668 -0.000029809 0.000738788 12 1 -0.000027715 0.000000579 0.000057663 13 1 0.000077357 -0.000005065 -0.000108917 14 6 0.000557226 0.000051356 -0.001282616 15 6 0.000556904 -0.000052361 -0.001281894 16 1 -0.000014608 -0.000013251 0.000146817 17 1 0.000086373 -0.000004146 -0.000196567 18 1 0.000086281 0.000004018 -0.000196455 19 1 0.000020923 0.000010052 0.000078298 20 1 0.000021015 -0.000010032 0.000078252 21 1 -0.000106083 -0.000026278 0.000055046 22 1 -0.000071945 0.000005129 -0.000132626 23 1 -0.000071868 -0.000005243 -0.000132788 24 1 -0.000106031 0.000026498 0.000055105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282616 RMS 0.000370736 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 = 0.000000015 at pt 49 Maximum DWI gradient std dev = 0.012683803 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18259 NET REACTION COORDINATE UP TO THIS POINT = 6.93413 # 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 2.459111 -0.769830 0.062196 2 6 0 1.114569 -1.354751 -0.388977 3 6 0 -0.043066 -0.780294 0.454264 4 6 0 -0.043208 0.780433 0.454193 5 6 0 1.114737 1.354988 -0.388554 6 6 0 2.459055 0.769790 0.062908 7 1 0 -1.323254 -2.507819 0.000527 8 1 0 2.702399 -1.140644 1.076124 9 1 0 1.136765 -2.456590 -0.303310 10 6 0 -1.346422 -1.420487 0.057287 11 6 0 -1.346483 1.420392 0.056581 12 1 0 1.137017 2.456802 -0.302586 13 1 0 2.701663 1.139696 1.077332 14 6 0 -2.473151 0.730317 -0.171633 15 6 0 -2.473133 -0.730570 -0.171191 16 1 0 -1.323321 2.507689 -0.000824 17 1 0 -3.416449 1.222419 -0.399900 18 1 0 -3.416453 -1.222831 -0.399028 19 1 0 0.135075 1.089976 1.520805 20 1 0 0.135784 -1.089708 1.520815 21 1 0 0.942687 -1.136568 -1.460499 22 1 0 3.263301 -1.146853 -0.596601 23 1 0 3.263635 1.147480 -0.595027 24 1 0 0.943183 1.137103 -1.460189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534107 0.000000 3 C 2.532729 1.543105 0.000000 4 C 2.969610 2.571069 1.560727 0.000000 5 C 2.554481 2.709739 2.571047 1.543106 0.000000 6 C 1.539620 2.554509 2.969264 2.532694 1.534101 7 H 4.163015 2.724749 2.197521 3.557658 4.584372 8 H 1.106680 2.171075 2.837981 3.408180 3.300626 9 H 2.174248 1.105388 2.185380 3.527671 3.812595 10 C 3.860760 2.501989 1.505382 2.588426 3.736221 11 C 4.390860 3.735869 2.588449 1.505380 2.502005 12 H 3.506017 3.812598 3.527636 2.185375 1.105387 13 H 2.176149 3.300181 3.407068 2.837550 2.171061 14 C 5.160652 4.155295 2.928994 2.509739 3.648316 15 C 4.937920 3.648101 2.509760 2.928954 4.155673 16 H 5.005287 4.583929 3.557667 2.197531 2.724551 17 H 6.221318 5.212681 4.014993 3.507646 4.533140 18 H 5.911023 4.532953 3.507661 4.014951 5.213152 19 H 3.314750 3.253209 2.160361 1.124839 2.162319 20 H 2.761837 2.162308 1.124836 2.160358 3.252780 21 H 2.180055 1.106935 2.182878 2.883215 2.717816 22 H 1.105839 2.168728 3.488660 3.968829 3.304364 23 H 2.180660 3.304860 3.968828 3.488668 2.168745 24 H 2.872645 2.717757 2.883440 2.182897 1.106935 6 7 8 9 10 6 C 0.000000 7 H 5.005244 0.000000 8 H 2.176139 4.385425 0.000000 9 H 3.506008 2.479241 2.466933 0.000000 10 C 4.390786 1.089059 4.184410 2.714730 0.000000 11 C 3.860757 3.928679 4.898144 4.618120 2.840879 12 H 2.174254 5.549079 4.158471 4.913393 4.618479 13 H 1.106682 5.537493 2.280340 4.157926 4.897144 14 C 4.937937 3.440556 5.643023 4.817178 2.438827 15 C 5.160655 2.123752 5.339484 4.003495 1.340771 16 H 4.163018 5.015508 5.538643 5.548656 3.928673 17 H 5.911059 4.296100 6.723318 5.854587 3.388064 18 H 6.221376 2.488437 6.294694 4.718381 2.128924 19 H 2.762040 4.169184 3.429950 4.112045 3.261770 20 H 3.313731 2.539902 2.605351 2.489530 2.109090 21 H 2.873037 3.024800 3.087241 1.766129 2.761215 22 H 2.180661 4.821336 1.764273 2.514675 4.663904 23 H 1.105838 5.895375 2.888467 4.194997 5.317198 24 H 2.180048 4.533860 3.836125 3.780275 3.753171 11 12 13 14 15 11 C 0.000000 12 H 2.714944 0.000000 13 H 4.184281 2.467197 0.000000 14 C 1.340771 4.003900 5.339120 0.000000 15 C 2.438823 4.817654 5.642271 1.460887 0.000000 16 H 1.089058 2.479297 4.385695 2.123755 3.440554 17 H 2.128927 4.718817 6.294470 1.088155 2.180898 18 H 3.388065 5.855177 6.722538 2.180897 1.088156 19 H 2.109061 2.489349 2.605094 3.129943 3.602775 20 H 3.262161 4.111568 3.427923 3.603250 3.130226 21 H 3.752317 3.780323 3.836139 4.100535 3.673552 22 H 5.316719 4.194503 2.888909 6.050723 5.767231 23 H 4.663932 2.514428 1.764273 5.767496 6.051217 24 H 2.761053 1.766131 3.087275 3.673852 4.101334 16 17 18 19 20 16 H 0.000000 17 H 2.488447 0.000000 18 H 4.296108 2.445250 0.000000 19 H 2.540115 4.039799 4.652761 0.000000 20 H 4.169609 4.653325 4.040038 2.179684 0.000000 21 H 4.532776 5.068704 4.487345 3.807613 3.088936 22 H 5.894720 7.090219 6.683108 4.390058 3.777311 23 H 4.821142 6.683354 7.090865 3.777293 4.389220 24 H 3.024118 4.487525 5.069692 3.088945 3.807488 21 22 23 24 21 H 0.000000 22 H 2.476222 0.000000 23 H 3.369380 2.294333 0.000000 24 H 2.273672 3.368262 2.476512 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6022922 1.1108495 0.8350050 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.1843522495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000097 0.000000 -0.000244 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154289457527E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.15D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.01D-03 Max=1.85D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.62D-04 Max=2.53D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.98D-05 Max=2.86D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.40D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.74D-07 Max=1.09D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 28 RMS=3.32D-08 Max=3.81D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.44D-09 Max=2.65D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061769 -0.000002345 -0.000759109 2 6 -0.000374882 -0.000045507 0.000395259 3 6 -0.000008434 0.000007249 0.000918074 4 6 -0.000008500 -0.000006955 0.000918158 5 6 -0.000374076 0.000046221 0.000396223 6 6 -0.000060749 0.000002174 -0.000759161 7 1 -0.000014899 0.000014925 0.000125046 8 1 0.000065526 0.000005043 -0.000097586 9 1 -0.000023329 -0.000000304 0.000051701 10 6 -0.000032634 0.000035126 0.000627129 11 6 -0.000032354 -0.000035156 0.000626103 12 1 -0.000023210 0.000000331 0.000051905 13 1 0.000065749 -0.000005068 -0.000097629 14 6 0.000508932 0.000051356 -0.001097314 15 6 0.000508656 -0.000052254 -0.001096600 16 1 -0.000014861 -0.000014852 0.000124878 17 1 0.000079889 -0.000004181 -0.000167579 18 1 0.000079803 0.000004064 -0.000167472 19 1 0.000017091 0.000008498 0.000067246 20 1 0.000017181 -0.000008475 0.000067206 21 1 -0.000090825 -0.000024776 0.000050093 22 1 -0.000065807 0.000005085 -0.000113310 23 1 -0.000065732 -0.000005166 -0.000113412 24 1 -0.000090767 0.000024969 0.000050150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097314 RMS 0.000319849 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 = 0.000000015 at pt 49 Maximum DWI gradient std dev = 0.014554361 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18259 NET REACTION COORDINATE UP TO THIS POINT = 7.11672 # 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 2.458524 -0.769761 0.055320 2 6 0 1.111040 -1.355246 -0.385363 3 6 0 -0.043139 -0.780237 0.462601 4 6 0 -0.043281 0.780378 0.462531 5 6 0 1.111216 1.355491 -0.384931 6 6 0 2.458477 0.769718 0.056032 7 1 0 -1.324171 -2.508307 0.014005 8 1 0 2.709947 -1.140485 1.067298 9 1 0 1.134089 -2.456966 -0.297615 10 6 0 -1.345904 -1.420522 0.063093 11 6 0 -1.345962 1.420427 0.062377 12 1 0 1.134354 2.457183 -0.296868 13 1 0 2.709235 1.139533 1.068510 14 6 0 -2.469155 0.730298 -0.181677 15 6 0 -2.469140 -0.730559 -0.181228 16 1 0 -1.324234 2.508181 0.012633 17 1 0 -3.410309 1.222469 -0.418522 18 1 0 -3.410319 -1.222893 -0.417635 19 1 0 0.136839 1.090885 1.528181 20 1 0 0.137558 -1.090614 1.528188 21 1 0 0.932551 -1.139237 -1.456343 22 1 0 3.257570 -1.146678 -0.609874 23 1 0 3.257917 1.147299 -0.608309 24 1 0 0.933054 1.139793 -1.456027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533854 0.000000 3 C 2.534621 1.543311 0.000000 4 C 2.971159 2.571435 1.560615 0.000000 5 C 2.554555 2.710737 2.571415 1.543311 0.000000 6 C 1.539479 2.554582 2.970815 2.534591 1.533848 7 H 4.163295 2.723838 2.197386 3.557710 4.584669 8 H 1.106685 2.170910 2.841640 3.411118 3.300728 9 H 2.173787 1.105449 2.185226 3.527665 3.813525 10 C 3.859692 2.498389 1.505579 2.588501 3.734222 11 C 4.389885 3.733858 2.588523 1.505577 2.498405 12 H 3.505799 3.813527 3.527629 2.185220 1.105448 13 H 2.175963 3.300287 3.410015 2.841223 2.170896 14 C 5.156390 4.148346 2.929567 2.510453 3.640224 15 C 4.933494 3.639999 2.510471 2.929530 4.148740 16 H 5.005595 4.584216 3.557720 2.197396 2.723632 17 H 6.215843 5.204643 4.015600 3.508357 4.523606 18 H 5.905281 4.523411 3.508371 4.015561 5.205133 19 H 3.319872 3.254885 2.160775 1.124485 2.163198 20 H 2.767521 2.163186 1.124482 2.160773 3.254452 21 H 2.179502 1.107030 2.182474 2.884310 2.720939 22 H 1.105904 2.168293 3.489865 3.969788 3.304283 23 H 2.180493 3.304772 3.969787 3.489876 2.168309 24 H 2.873608 2.720886 2.884545 2.182493 1.107030 6 7 8 9 10 6 C 0.000000 7 H 5.005561 0.000000 8 H 2.175953 4.387992 0.000000 9 H 3.505789 2.478464 2.465652 0.000000 10 C 4.389820 1.089108 4.187693 2.711953 0.000000 11 C 3.859692 3.929092 4.900871 4.616755 2.840949 12 H 2.173793 5.549511 4.157723 4.914149 4.617125 13 H 1.106686 5.539591 2.280018 4.157185 4.899887 14 C 4.933519 3.440616 5.646491 4.812011 2.438777 15 C 5.156407 2.123549 5.343201 3.997160 1.340672 16 H 4.163297 5.016488 5.540731 5.549080 3.929087 17 H 5.905322 4.296247 6.726719 5.848454 3.388085 18 H 6.215917 2.488095 6.298371 4.710519 2.128842 19 H 2.767738 4.169108 3.436904 4.112819 3.263767 20 H 3.318847 2.537568 2.613827 2.488684 2.110924 21 H 2.873993 3.021435 3.086730 1.766261 2.753028 22 H 2.180494 4.820332 1.764323 2.514663 4.660455 23 H 1.105902 5.894595 2.888232 4.194985 5.314099 24 H 2.179494 4.534831 3.837211 3.784047 3.749212 11 12 13 14 15 11 C 0.000000 12 H 2.712174 0.000000 13 H 4.187580 2.465909 0.000000 14 C 1.340672 3.997584 5.342860 0.000000 15 C 2.438773 4.812508 5.645764 1.460856 0.000000 16 H 1.089108 2.478517 4.388273 2.123551 3.440614 17 H 2.128844 4.710974 6.298170 1.088163 2.180923 18 H 3.388086 5.849068 6.725966 2.180922 1.088164 19 H 2.110895 2.488496 2.613596 3.137648 3.609828 20 H 3.264163 4.112334 3.434877 3.610305 3.137932 21 H 3.748334 3.784090 3.837223 4.085527 3.655740 22 H 5.313611 4.194500 2.888668 6.041669 5.757786 23 H 4.660485 2.514420 1.764323 5.758060 6.042179 24 H 2.752857 1.766264 3.086763 3.656047 4.086349 16 17 18 19 20 16 H 0.000000 17 H 2.488103 0.000000 18 H 4.296254 2.445362 0.000000 19 H 2.537784 4.048360 4.660697 0.000000 20 H 4.169540 4.661264 4.048599 2.181499 0.000000 21 H 4.533721 5.051253 4.466143 3.809722 3.088980 22 H 5.893932 7.078847 6.671095 4.395103 3.782714 23 H 4.820132 6.671349 7.079515 3.782711 4.394259 24 H 3.020728 4.466324 5.052270 3.088989 3.809602 21 22 23 24 21 H 0.000000 22 H 2.474324 0.000000 23 H 3.369678 2.293978 0.000000 24 H 2.279030 3.368576 2.474605 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5984276 1.1124358 0.8361530 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.2121720988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000100 0.000000 -0.000242 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152793941593E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.16D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.01D-03 Max=1.86D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.62D-04 Max=2.53D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.98D-05 Max=2.87D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.38D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-06 Max=1.59D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.74D-07 Max=1.09D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.32D-08 Max=3.81D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.45D-09 Max=2.64D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061341 -0.000003734 -0.000642057 2 6 -0.000313799 -0.000041749 0.000338728 3 6 -0.000009811 0.000006465 0.000768613 4 6 -0.000009899 -0.000006187 0.000768655 5 6 -0.000313053 0.000042384 0.000339630 6 6 -0.000060508 0.000003562 -0.000641876 7 1 -0.000014797 0.000016292 0.000104031 8 1 0.000053875 0.000004944 -0.000085917 9 1 -0.000019017 0.000000132 0.000044927 10 6 -0.000044271 0.000039214 0.000519169 11 6 -0.000044015 -0.000039241 0.000518131 12 1 -0.000018906 -0.000000111 0.000045109 13 1 0.000054041 -0.000004990 -0.000085921 14 6 0.000456404 0.000051444 -0.000915946 15 6 0.000456176 -0.000052245 -0.000915234 16 1 -0.000014760 -0.000016220 0.000103865 17 1 0.000072888 -0.000004221 -0.000139243 18 1 0.000072807 0.000004114 -0.000139139 19 1 0.000013731 0.000007038 0.000056305 20 1 0.000013821 -0.000007012 0.000056270 21 1 -0.000075724 -0.000022319 0.000044791 22 1 -0.000059128 0.000004964 -0.000093844 23 1 -0.000059052 -0.000005014 -0.000093892 24 1 -0.000075661 0.000022490 0.000044846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915946 RMS 0.000269577 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 = 0.000000015 at pt 49 Maximum DWI gradient std dev = 0.017090285 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18259 NET REACTION COORDINATE UP TO THIS POINT = 7.29930 # 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 2.457843 -0.769691 0.048423 2 6 0 1.107502 -1.355786 -0.381697 3 6 0 -0.043232 -0.780178 0.470899 4 6 0 -0.043376 0.780323 0.470829 5 6 0 1.107686 1.356037 -0.381254 6 6 0 2.457805 0.769646 0.049138 7 1 0 -1.325220 -2.508706 0.027368 8 1 0 2.717438 -1.140319 1.058377 9 1 0 1.131444 -2.457372 -0.291761 10 6 0 -1.345409 -1.420531 0.068848 11 6 0 -1.345465 1.420436 0.068119 12 1 0 1.131723 2.457594 -0.290989 13 1 0 2.716745 1.139359 1.059598 14 6 0 -2.464997 0.730279 -0.191671 15 6 0 -2.464985 -0.730549 -0.191214 16 1 0 -1.325280 2.508585 0.025971 17 1 0 -3.403937 1.222516 -0.437043 18 1 0 -3.403955 -1.222953 -0.436141 19 1 0 0.138527 1.091776 1.535532 20 1 0 0.139259 -1.091502 1.535536 21 1 0 0.922430 -1.142056 -1.452115 22 1 0 3.251673 -1.146494 -0.623158 23 1 0 3.252034 1.147111 -0.621596 24 1 0 0.922941 1.142634 -1.451794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533601 0.000000 3 C 2.536528 1.543513 0.000000 4 C 2.972721 2.571825 1.560501 0.000000 5 C 2.554656 2.711823 2.571808 1.543515 0.000000 6 C 1.539337 2.554681 2.972377 2.536502 1.533595 7 H 4.163674 2.722994 2.197276 3.557738 4.585002 8 H 1.106690 2.170745 2.845370 3.414114 3.300853 9 H 2.173322 1.105511 2.185062 3.527665 3.814534 10 C 3.858593 2.494786 1.505776 2.588559 3.732238 11 C 4.388872 3.731861 2.588579 1.505774 2.494802 12 H 3.505591 3.814536 3.527629 2.185055 1.105511 13 H 2.175770 3.300415 3.413014 2.844964 2.170731 14 C 5.151884 4.141319 2.930089 2.511107 3.632021 15 C 4.928813 3.631786 2.511124 2.930055 4.141731 16 H 5.005958 4.584537 3.557748 2.197285 2.722778 17 H 6.210075 5.196517 4.016152 3.509008 4.513943 18 H 5.899230 4.513740 3.509020 4.016117 5.197028 19 H 3.325023 3.256569 2.161179 1.124137 2.164064 20 H 2.773247 2.164052 1.124134 2.161176 3.256129 21 H 2.178936 1.107126 2.182073 2.885487 2.724249 22 H 1.105969 2.167851 3.491067 3.970741 3.304219 23 H 2.180320 3.304703 3.970739 3.491082 2.167866 24 H 2.874641 2.724202 2.885732 2.182091 1.107126 6 7 8 9 10 6 C 0.000000 7 H 5.005931 0.000000 8 H 2.175761 4.390735 0.000000 9 H 3.505580 2.477838 2.464321 0.000000 10 C 4.388815 1.089153 4.190992 2.709222 0.000000 11 C 3.858594 3.929405 4.903596 4.615408 2.840967 12 H 2.173327 5.549961 4.156953 4.914967 4.615791 13 H 1.106691 5.541783 2.279678 4.156420 4.902624 14 C 4.928845 3.440653 5.649724 4.806821 2.438715 15 C 5.151914 2.123367 5.346672 3.990781 1.340581 16 H 4.163673 5.017291 5.542916 5.549520 3.929401 17 H 5.899278 4.296366 6.729822 5.842291 3.388091 18 H 6.210167 2.487798 6.301735 4.702604 2.128770 19 H 2.773478 4.169003 3.443937 4.113555 3.265718 20 H 3.323988 2.535298 2.622417 2.487780 2.112741 21 H 2.875020 3.018035 3.086200 1.766399 2.744808 22 H 2.180321 4.819415 1.764371 2.514676 4.656945 23 H 1.105968 5.893845 2.887982 4.194996 5.310931 24 H 2.178927 4.535906 3.838366 3.788034 3.745342 11 12 13 14 15 11 C 0.000000 12 H 2.709450 0.000000 13 H 4.190893 2.464574 0.000000 14 C 1.340581 3.991225 5.346351 0.000000 15 C 2.438711 4.807341 5.649019 1.460828 0.000000 16 H 1.089152 2.477888 4.391028 2.123369 3.440652 17 H 2.128771 4.703080 6.301555 1.088170 2.180946 18 H 3.388091 5.842933 6.729095 2.180945 1.088170 19 H 2.112712 2.487585 2.622210 3.145194 3.616738 20 H 3.266121 4.113060 3.441902 3.617219 3.145479 21 H 3.744439 3.788073 3.838375 4.070506 3.637828 22 H 5.310431 4.194518 2.888415 6.032311 5.748023 23 H 4.656974 2.514435 1.764371 5.748306 6.032839 24 H 2.744627 1.766402 3.086232 3.638142 4.071354 16 17 18 19 20 16 H 0.000000 17 H 2.487805 0.000000 18 H 4.296372 2.445469 0.000000 19 H 2.535518 4.056748 4.668473 0.000000 20 H 4.169446 4.669045 4.056988 2.183278 0.000000 21 H 4.534767 5.033788 4.444812 3.811895 3.089008 22 H 5.893171 7.067107 6.658694 4.400168 3.788153 23 H 4.819207 6.658956 7.067799 3.788164 4.399315 24 H 3.017302 4.444995 5.034837 3.089015 3.811779 21 22 23 24 21 H 0.000000 22 H 2.472360 0.000000 23 H 3.370030 2.293606 0.000000 24 H 2.284690 3.368937 2.472634 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5943964 1.1140743 0.8373468 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.2410157677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000104 0.000000 -0.000239 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151553070986E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.16D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.01D-03 Max=1.88D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.63D-04 Max=2.52D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.88D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.36D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-06 Max=1.59D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.75D-07 Max=1.08D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.33D-08 Max=3.82D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.47D-09 Max=2.63D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058377 -0.000005105 -0.000524576 2 6 -0.000253185 -0.000035553 0.000279375 3 6 -0.000010174 0.000005625 0.000621760 4 6 -0.000010289 -0.000005355 0.000621766 5 6 -0.000252495 0.000036123 0.000280228 6 6 -0.000057717 0.000004922 -0.000524169 7 1 -0.000014339 0.000017449 0.000083738 8 1 0.000042286 0.000004781 -0.000073905 9 1 -0.000014885 0.000000700 0.000037399 10 6 -0.000054986 0.000042217 0.000414912 11 6 -0.000054754 -0.000042243 0.000413855 12 1 -0.000014783 -0.000000685 0.000037563 13 1 0.000042399 -0.000004847 -0.000073868 14 6 0.000399456 0.000051607 -0.000738091 15 6 0.000399280 -0.000052321 -0.000737371 16 1 -0.000014303 -0.000017373 0.000083570 17 1 0.000065355 -0.000004262 -0.000111484 18 1 0.000065276 0.000004161 -0.000111382 19 1 0.000010733 0.000005658 0.000045491 20 1 0.000010824 -0.000005629 0.000045460 21 1 -0.000060793 -0.000019153 0.000039210 22 1 -0.000051943 0.000004784 -0.000074374 23 1 -0.000051861 -0.000004802 -0.000074370 24 1 -0.000060724 0.000019302 0.000039261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738091 RMS 0.000219893 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 = 0.000000015 at pt 49 Maximum DWI gradient std dev = 0.020707797 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18259 NET REACTION COORDINATE UP TO THIS POINT = 7.48189 # 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 2.457063 -0.769621 0.041513 2 6 0 1.103953 -1.356359 -0.377994 3 6 0 -0.043345 -0.780119 0.479158 4 6 0 -0.043490 0.780268 0.479088 5 6 0 1.104146 1.356618 -0.377539 6 6 0 2.457033 0.769573 0.042236 7 1 0 -1.326403 -2.509020 0.040640 8 1 0 2.724846 -1.140149 1.049370 9 1 0 1.128826 -2.457801 -0.285792 10 6 0 -1.344938 -1.420514 0.074563 11 6 0 -1.344991 1.420419 0.073817 12 1 0 1.129121 2.458029 -0.284992 13 1 0 2.724168 1.139175 1.050607 14 6 0 -2.460674 0.730261 -0.201618 15 6 0 -2.460666 -0.730540 -0.201151 16 1 0 -1.326458 2.508902 0.039211 17 1 0 -3.397331 1.222559 -0.455473 18 1 0 -3.397356 -1.223011 -0.454549 19 1 0 0.140155 1.092653 1.542856 20 1 0 0.140904 -1.092373 1.542856 21 1 0 0.912324 -1.144990 -1.447828 22 1 0 3.245616 -1.146301 -0.636434 23 1 0 3.245993 1.146918 -0.634864 24 1 0 0.912849 1.145593 -1.447500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533348 0.000000 3 C 2.538441 1.543714 0.000000 4 C 2.974288 2.572234 1.560387 0.000000 5 C 2.554776 2.712977 2.572219 1.543716 0.000000 6 C 1.539194 2.554801 2.973942 2.538419 1.533342 7 H 4.164147 2.722225 2.197188 3.557740 4.585368 8 H 1.106695 2.170579 2.849148 3.417149 3.300997 9 H 2.172854 1.105574 2.184891 3.527670 3.815602 10 C 3.857456 2.491182 1.505971 2.588600 3.730265 11 C 4.387816 3.729873 2.588619 1.505969 2.491198 12 H 3.505390 3.815604 3.527634 2.184884 1.105574 13 H 2.175573 3.300559 3.416046 2.848750 2.170565 14 C 5.147125 4.134206 2.930561 2.511701 3.623702 15 C 4.923867 3.623455 2.511717 2.930530 4.134638 16 H 5.006371 4.584888 3.557751 2.197197 2.721999 17 H 6.204007 5.188292 4.016650 3.509598 4.504147 18 H 5.892865 4.503934 3.509609 4.016618 5.188828 19 H 3.330188 3.258255 2.161573 1.123793 2.164918 20 H 2.778991 2.164906 1.123790 2.161570 3.257808 21 H 2.178361 1.107223 2.181675 2.886729 2.727702 22 H 1.106036 2.167403 3.492262 3.971684 3.304168 23 H 2.180142 3.304651 3.971682 3.492280 2.167417 24 H 2.875726 2.727660 2.886985 2.181694 1.107223 6 7 8 9 10 6 C 0.000000 7 H 5.006352 0.000000 8 H 2.175564 4.393628 0.000000 9 H 3.505378 2.477363 2.462955 0.000000 10 C 4.387768 1.089192 4.194281 2.706534 0.000000 11 C 3.857459 3.929623 4.906301 4.614074 2.840933 12 H 2.172859 5.550424 4.156169 4.915830 4.614471 13 H 1.106697 5.544050 2.279324 4.155636 4.905333 14 C 4.923907 3.440669 5.652701 4.801597 2.438643 15 C 5.147168 2.123207 5.349871 3.984350 1.340497 16 H 4.164143 5.017923 5.545184 5.549972 3.929619 17 H 5.892919 4.296459 6.732607 5.836089 3.388081 18 H 6.204116 2.487545 6.304760 4.694626 2.128706 19 H 2.779238 4.168872 3.451022 4.114261 3.267628 20 H 3.329138 2.533087 2.631078 2.486833 2.114542 21 H 2.876103 3.014634 3.085653 1.766543 2.736571 22 H 2.180144 4.818587 1.764419 2.514713 4.653374 23 H 1.106034 5.893131 2.887718 4.195027 5.307696 24 H 2.178351 4.537070 3.839572 3.792184 3.741548 11 12 13 14 15 11 C 0.000000 12 H 2.706771 0.000000 13 H 4.194195 2.463204 0.000000 14 C 1.340497 3.984817 5.349567 0.000000 15 C 2.438639 4.802142 5.652012 1.460801 0.000000 16 H 1.089191 2.477411 4.393933 2.123208 3.440667 17 H 2.128707 4.695127 6.304600 1.088175 2.180967 18 H 3.388081 5.836762 6.731900 2.180967 1.088176 19 H 2.114513 2.486630 2.630892 3.152591 3.623515 20 H 3.268039 4.113752 3.448967 3.624002 3.152879 21 H 3.740615 3.792220 3.839579 4.055456 3.619812 22 H 5.307182 4.194551 2.888151 6.022649 5.737942 23 H 4.653404 2.514472 1.764419 5.738236 6.023198 24 H 2.736380 1.766546 3.085685 3.620135 4.056336 16 17 18 19 20 16 H 0.000000 17 H 2.487550 0.000000 18 H 4.296463 2.445570 0.000000 19 H 2.533311 4.064973 4.676100 0.000000 20 H 4.169326 4.676680 4.065215 2.185026 0.000000 21 H 4.535897 5.016292 4.423351 3.814116 3.089021 22 H 5.892442 7.054997 6.645904 4.405235 3.793606 23 H 4.818370 6.646176 7.055718 3.793631 4.404369 24 H 3.013871 4.423538 5.017380 3.089026 3.814003 21 22 23 24 21 H 0.000000 22 H 2.470346 0.000000 23 H 3.370424 2.293220 0.000000 24 H 2.290583 3.369334 2.470615 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5902050 1.1157678 0.8385897 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.2710884774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000108 0.000000 -0.000237 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.150564639490E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.16D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.01D-03 Max=1.89D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.63D-04 Max=2.52D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.89D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.22D-06 Max=5.34D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.11D-06 Max=1.59D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.75D-07 Max=1.08D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.33D-08 Max=3.84D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.49D-09 Max=2.63D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052545 -0.000006445 -0.000407142 2 6 -0.000192925 -0.000027597 0.000218216 3 6 -0.000009726 0.000004749 0.000477412 4 6 -0.000009871 -0.000004487 0.000477387 5 6 -0.000192288 0.000028114 0.000219033 6 6 -0.000052048 0.000006242 -0.000406512 7 1 -0.000013527 0.000018399 0.000064010 8 1 0.000030894 0.000004572 -0.000061624 9 1 -0.000010905 0.000001348 0.000029363 10 6 -0.000064834 0.000044255 0.000313553 11 6 -0.000064624 -0.000044280 0.000312469 12 1 -0.000010811 -0.000001337 0.000029510 13 1 0.000030961 -0.000004656 -0.000061540 14 6 0.000337882 0.000051798 -0.000563415 15 6 0.000337762 -0.000052439 -0.000562673 16 1 -0.000013492 -0.000018316 0.000063839 17 1 0.000057272 -0.000004305 -0.000084245 18 1 0.000057195 0.000004208 -0.000084145 19 1 0.000008007 0.000004343 0.000034815 20 1 0.000008100 -0.000004311 0.000034787 21 1 -0.000046033 -0.000015480 0.000033412 22 1 -0.000044290 0.000004561 -0.000055007 23 1 -0.000044196 -0.000004548 -0.000054961 24 1 -0.000045960 0.000015611 0.000033459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563415 RMS 0.000170822 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 = 0.000000015 at pt 49 Maximum DWI gradient std dev = 0.026262848 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18259 NET REACTION COORDINATE UP TO THIS POINT = 7.66448 # 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 2.456180 -0.769551 0.034596 2 6 0 1.100390 -1.356958 -0.374269 3 6 0 -0.043473 -0.780058 0.487378 4 6 0 -0.043621 0.780213 0.487307 5 6 0 1.100595 1.357227 -0.373797 6 6 0 2.456159 0.769499 0.035334 7 1 0 -1.327719 -2.509250 0.053841 8 1 0 2.732153 -1.139979 1.040285 9 1 0 1.126229 -2.458244 -0.279743 10 6 0 -1.344488 -1.420474 0.080247 11 6 0 -1.344539 1.420377 0.079478 12 1 0 1.126543 2.458479 -0.278908 13 1 0 2.731482 1.138981 1.041550 14 6 0 -2.456185 0.730243 -0.211521 15 6 0 -2.456180 -0.730534 -0.211039 16 1 0 -1.327770 2.509136 0.052368 17 1 0 -3.390488 1.222598 -0.473817 18 1 0 -3.390522 -1.223067 -0.472865 19 1 0 0.141733 1.093517 1.550149 20 1 0 0.142504 -1.093230 1.550147 21 1 0 0.902236 -1.148009 -1.443490 22 1 0 3.239400 -1.146101 -0.649684 23 1 0 3.239799 1.146723 -0.648092 24 1 0 0.902778 1.148642 -1.443152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533096 0.000000 3 C 2.540352 1.543914 0.000000 4 C 2.975856 2.572658 1.560271 0.000000 5 C 2.554913 2.714184 2.572645 1.543916 0.000000 6 C 1.539050 2.554936 2.975505 2.540333 1.533090 7 H 4.164711 2.721538 2.197122 3.557720 4.585764 8 H 1.106701 2.170413 2.852954 3.420210 3.301158 9 H 2.172386 1.105638 2.184716 3.527679 3.816716 10 C 3.856276 2.487579 1.506163 2.588624 3.728298 11 C 4.386715 3.727889 2.588643 1.506162 2.487595 12 H 3.505196 3.816718 3.527642 2.184708 1.105637 13 H 2.175372 3.300714 3.419093 2.852560 2.170399 14 C 5.142109 4.126999 2.930981 2.512235 3.615263 15 C 4.918652 3.615002 2.512249 2.930953 4.127455 16 H 5.006834 4.585265 3.557731 2.197131 2.721299 17 H 6.197634 5.179962 4.017093 3.510126 4.494214 18 H 5.886180 4.493989 3.510136 4.017064 5.180527 19 H 3.335355 3.259944 2.161960 1.123454 2.165763 20 H 2.784737 2.165750 1.123451 2.161957 3.259484 21 H 2.177777 1.107321 2.181285 2.888021 2.731263 22 H 1.106103 2.166952 3.493445 3.972614 3.304127 23 H 2.179961 3.304613 3.972613 3.493466 2.166966 24 H 2.876849 2.731225 2.888290 2.181303 1.107321 6 7 8 9 10 6 C 0.000000 7 H 5.006822 0.000000 8 H 2.175363 4.396651 0.000000 9 H 3.505183 2.477043 2.461562 0.000000 10 C 4.386675 1.089226 4.197541 2.703887 0.000000 11 C 3.856280 3.929747 4.908970 4.612747 2.840851 12 H 2.172390 5.550897 4.155376 4.916723 4.613162 13 H 1.106703 5.546375 2.278960 4.154838 4.907998 14 C 4.918699 3.440664 5.655404 4.796331 2.438561 15 C 5.142166 2.123068 5.352780 3.977858 1.340419 16 H 4.164702 5.018387 5.547521 5.550430 3.929744 17 H 5.886240 4.296525 6.735058 5.829836 3.388057 18 H 6.197762 2.487336 6.307430 4.686576 2.128651 19 H 2.784999 4.168712 3.458141 4.114942 3.269498 20 H 3.334279 2.530928 2.639777 2.485855 2.116327 21 H 2.877227 3.011259 3.085093 1.766691 2.728329 22 H 2.179963 4.817853 1.764464 2.514770 4.649744 23 H 1.106101 5.892459 2.887443 4.195074 5.304401 24 H 2.177765 4.538312 3.840814 3.796456 3.737821 11 12 13 14 15 11 C 0.000000 12 H 2.704135 0.000000 13 H 4.197466 2.461811 0.000000 14 C 1.340419 3.978352 5.352490 0.000000 15 C 2.438558 4.796907 5.654724 1.460776 0.000000 16 H 1.089225 2.477088 4.396969 2.123069 3.440662 17 H 2.128652 4.687107 6.307286 1.088180 2.180987 18 H 3.388056 5.830547 6.734364 2.180987 1.088180 19 H 2.116298 2.485643 2.639610 3.159847 3.630165 20 H 3.269921 4.114415 3.456045 3.630663 3.160140 21 H 3.736849 3.796488 3.840819 4.040368 3.601691 22 H 5.303866 4.194596 2.887881 6.012682 5.727543 23 H 4.649774 2.514527 1.764465 5.727851 6.013259 24 H 2.728127 1.766694 3.085125 3.602028 4.041287 16 17 18 19 20 16 H 0.000000 17 H 2.487340 0.000000 18 H 4.296528 2.445664 0.000000 19 H 2.531159 4.073044 4.683585 0.000000 20 H 4.169183 4.684178 4.073291 2.186748 0.000000 21 H 4.537095 4.998752 4.401763 3.816370 3.089022 22 H 5.891747 7.042520 6.632726 4.410295 3.799055 23 H 4.817623 6.633011 7.043278 3.799093 4.409408 24 H 3.010460 4.401956 4.999888 3.089026 3.816260 21 22 23 24 21 H 0.000000 22 H 2.468293 0.000000 23 H 3.370854 2.292825 0.000000 24 H 2.296651 3.369754 2.468560 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5858594 1.1175185 0.8398841 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.3025564706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000112 0.000000 -0.000235 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149826591999E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.16D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.01D-03 Max=1.91D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.63D-04 Max=2.52D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.90D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.23D-06 Max=5.33D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.12D-06 Max=1.60D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.75D-07 Max=1.08D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.34D-08 Max=3.85D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.51D-09 Max=2.64D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043625 -0.000007755 -0.000290133 2 6 -0.000132906 -0.000018441 0.000156061 3 6 -0.000008620 0.000003845 0.000335475 4 6 -0.000008803 -0.000003587 0.000335424 5 6 -0.000132318 0.000018920 0.000156862 6 6 -0.000043276 0.000007516 -0.000289283 7 1 -0.000012358 0.000019152 0.000044717 8 1 0.000019801 0.000004330 -0.000049137 9 1 -0.000007054 0.000002036 0.000021010 10 6 -0.000073870 0.000045405 0.000214461 11 6 -0.000073668 -0.000045429 0.000213332 12 1 -0.000006965 -0.000002030 0.000021145 13 1 0.000019830 -0.000004428 -0.000048996 14 6 0.000271536 0.000052004 -0.000391643 15 6 0.000271484 -0.000052591 -0.000390872 16 1 -0.000012321 -0.000019050 0.000044541 17 1 0.000048631 -0.000004347 -0.000057481 18 1 0.000048547 0.000004250 -0.000057381 19 1 0.000005483 0.000003081 0.000024288 20 1 0.000005581 -0.000003045 0.000024259 21 1 -0.000031445 -0.000011468 0.000027448 22 1 -0.000036207 0.000004311 -0.000035832 23 1 -0.000036089 -0.000004262 -0.000035754 24 1 -0.000031369 0.000011584 0.000027489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391643 RMS 0.000122510 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.035858151 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18259 NET REACTION COORDINATE UP TO THIS POINT = 7.84708 # 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 2.455192 -0.769483 0.027671 2 6 0 1.096812 -1.357574 -0.370532 3 6 0 -0.043615 -0.779996 0.495559 4 6 0 -0.043768 0.780159 0.495487 5 6 0 1.097034 1.357857 -0.370035 6 6 0 2.455180 0.769423 0.028439 7 1 0 -1.329170 -2.509398 0.066990 8 1 0 2.739347 -1.139816 1.031122 9 1 0 1.123648 -2.458695 -0.273645 10 6 0 -1.344060 -1.420410 0.085909 11 6 0 -1.344108 1.420312 0.085103 12 1 0 1.123990 2.458941 -0.272760 13 1 0 2.738672 1.138772 1.032441 14 6 0 -2.451527 0.730224 -0.221383 15 6 0 -2.451526 -0.730530 -0.220878 16 1 0 -1.329214 2.509287 0.065444 17 1 0 -3.383407 1.222629 -0.492083 18 1 0 -3.383451 -1.223122 -0.491085 19 1 0 0.143266 1.094374 1.557411 20 1 0 0.144072 -1.094074 1.557405 21 1 0 0.892162 -1.151089 -1.439111 22 1 0 3.233030 -1.145893 -0.662906 23 1 0 3.233458 1.146530 -0.661259 24 1 0 0.892734 1.151761 -1.438756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532845 0.000000 3 C 2.542256 1.544113 0.000000 4 C 2.977422 2.573094 1.560155 0.000000 5 C 2.555062 2.715432 2.573082 1.544115 0.000000 6 C 1.538907 2.555085 2.977058 2.542241 1.532839 7 H 4.165362 2.720939 2.197078 3.557675 4.586188 8 H 1.106708 2.170248 2.856777 3.423293 3.301333 9 H 2.171920 1.105701 2.184539 3.527690 3.817862 10 C 3.855050 2.483977 1.506353 2.588632 3.726338 11 C 4.385565 3.725902 2.588651 1.506352 2.483994 12 H 3.505008 3.817864 3.527652 2.184530 1.105701 13 H 2.175169 3.300876 3.422138 2.856377 2.170233 14 C 5.136832 4.119691 2.931349 2.512708 3.606703 15 C 4.913163 3.606422 2.512720 2.931324 4.120181 16 H 5.007343 4.585662 3.557688 2.197087 2.720682 17 H 6.190952 5.171517 4.017481 3.510593 4.484142 18 H 5.879170 4.483900 3.510602 4.017454 5.172122 19 H 3.340519 3.261635 2.162340 1.123119 2.166598 20 H 2.790469 2.166585 1.123116 2.162337 3.261154 21 H 2.177185 1.107420 2.180903 2.889351 2.734906 22 H 1.106170 2.166499 3.494613 3.973531 3.304090 23 H 2.179777 3.304590 3.973530 3.494638 2.166513 24 H 2.877997 2.734870 2.889639 2.180921 1.107420 6 7 8 9 10 6 C 0.000000 7 H 5.007340 0.000000 8 H 2.175159 4.399788 0.000000 9 H 3.504994 2.476876 2.460151 0.000000 10 C 4.385532 1.089254 4.200759 2.701277 0.000000 11 C 3.855056 3.929780 4.911600 4.611423 2.840722 12 H 2.171924 5.551379 4.154580 4.917636 4.611863 13 H 1.106710 5.548745 2.278588 4.154026 4.910604 14 C 4.913219 3.440638 5.657825 4.791014 2.438470 15 C 5.136904 2.122951 5.355388 3.971298 1.340348 16 H 4.165349 5.018685 5.549925 5.550888 3.929778 17 H 5.879237 4.296566 6.737167 5.823522 3.388018 18 H 6.191102 2.487172 6.309731 4.678446 2.128605 19 H 2.790752 4.168524 3.465288 4.115606 3.271329 20 H 3.339398 2.528818 2.648493 2.484855 2.118097 21 H 2.878384 3.007932 3.084521 1.766842 2.720093 22 H 2.179780 4.817215 1.764509 2.514849 4.646056 23 H 1.106169 5.891835 2.887157 4.195139 5.301048 24 H 2.177173 4.539627 3.842083 3.800816 3.734155 11 12 13 14 15 11 C 0.000000 12 H 2.701541 0.000000 13 H 4.200691 2.460405 0.000000 14 C 1.340348 3.971829 5.355105 0.000000 15 C 2.438467 4.791632 5.657142 1.460754 0.000000 16 H 1.089254 2.476919 4.400124 2.122951 3.440636 17 H 2.128606 4.679017 6.309600 1.088183 2.181005 18 H 3.388017 5.824283 6.736472 2.181005 1.088183 19 H 2.118067 2.484631 2.648339 3.166964 3.636692 20 H 3.271772 4.115053 3.463110 3.637208 3.167268 21 H 3.733127 3.800847 3.842087 4.025227 3.583463 22 H 5.300483 4.194649 2.887608 6.002411 5.716825 23 H 4.646087 2.514599 1.764509 5.717155 6.003027 24 H 2.719876 1.766846 3.084553 3.583821 4.026204 16 17 18 19 20 16 H 0.000000 17 H 2.487174 0.000000 18 H 4.296567 2.445752 0.000000 19 H 2.529059 4.080967 4.690933 0.000000 20 H 4.169020 4.691548 4.081223 2.188447 0.000000 21 H 4.538342 4.981153 4.380046 3.818651 3.089013 22 H 5.891086 7.029673 6.619161 4.415342 3.804488 23 H 4.816968 6.619465 7.030483 3.804538 4.414417 24 H 3.007083 4.380250 4.982359 3.089015 3.818541 21 22 23 24 21 H 0.000000 22 H 2.466208 0.000000 23 H 3.371317 2.292423 0.000000 24 H 2.302851 3.370184 2.466479 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5813656 1.1193278 0.8412318 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.3355402472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000116 0.000000 -0.000234 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149337008218E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.16D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.01D-03 Max=1.92D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.64D-04 Max=2.51D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.91D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.23D-06 Max=5.37D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.12D-06 Max=1.60D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.76D-07 Max=1.07D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.34D-08 Max=3.86D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.53D-09 Max=2.65D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031499 -0.000009037 -0.000173824 2 6 -0.000073032 -0.000008524 0.000093497 3 6 -0.000006961 0.000002922 0.000195853 4 6 -0.000007203 -0.000002672 0.000195781 5 6 -0.000072491 0.000008988 0.000094304 6 6 -0.000031291 0.000008738 -0.000172743 7 1 -0.000010827 0.000019708 0.000025771 8 1 0.000009070 0.000004069 -0.000036507 9 1 -0.000003310 0.000002736 0.000012490 10 6 -0.000082099 0.000045700 0.000117173 11 6 -0.000081877 -0.000045721 0.000115982 12 1 -0.000003224 -0.000002737 0.000012619 13 1 0.000009075 -0.000004176 -0.000036277 14 6 0.000200315 0.000052192 -0.000222595 15 6 0.000200360 -0.000052761 -0.000221752 16 1 -0.000010784 -0.000019560 0.000025585 17 1 0.000039425 -0.000004394 -0.000031151 18 1 0.000039318 0.000004283 -0.000031052 19 1 0.000003107 0.000001860 0.000013916 20 1 0.000003213 -0.000001819 0.000013882 21 1 -0.000017031 -0.000007245 0.000021361 22 1 -0.000027738 0.000004048 -0.000016893 23 1 -0.000027566 -0.000003952 -0.000016808 24 1 -0.000016950 0.000007354 0.000021389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222595 RMS 0.000075591 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 = 0.000000021 at pt 63 Maximum DWI gradient std dev = 0.056364416 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18260 NET REACTION COORDINATE UP TO THIS POINT = 8.02968 # 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 2.454097 -0.769421 0.020724 2 6 0 1.093210 -1.358199 -0.366801 3 6 0 -0.043768 -0.779928 0.503704 4 6 0 -0.043933 0.780111 0.503625 5 6 0 1.093469 1.358512 -0.366244 6 6 0 2.454095 0.769343 0.021574 7 1 0 -1.330756 -2.509464 0.080128 8 1 0 2.746437 -1.139690 1.021852 9 1 0 1.121070 -2.459146 -0.267535 10 6 0 -1.343654 -1.420323 0.091571 11 6 0 -1.343698 1.420223 0.090676 12 1 0 1.121471 2.459416 -0.266540 13 1 0 2.745714 1.138519 1.023317 14 6 0 -2.446700 0.730199 -0.231216 15 6 0 -2.446705 -0.730534 -0.230655 16 1 0 -1.330790 2.509354 0.078409 17 1 0 -3.376084 1.222646 -0.510298 18 1 0 -3.376145 -1.223186 -0.509189 19 1 0 0.144737 1.095230 1.564642 20 1 0 0.145631 -1.094898 1.564632 21 1 0 0.882087 -1.154201 -1.434702 22 1 0 3.226493 -1.145663 -0.676132 23 1 0 3.226986 1.146351 -0.674316 24 1 0 0.882732 1.154956 -1.434306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532595 0.000000 3 C 2.544152 1.544311 0.000000 4 C 2.978992 2.573540 1.560038 0.000000 5 C 2.555221 2.716712 2.573528 1.544314 0.000000 6 C 1.538764 2.555245 2.978592 2.544138 1.532589 7 H 4.166100 2.720435 2.197055 3.557607 4.586650 8 H 1.106716 2.170084 2.860620 3.426420 3.301534 9 H 2.171457 1.105764 2.184361 3.527705 3.819034 10 C 3.853778 2.480377 1.506540 2.588624 3.724391 11 C 4.384367 3.723901 2.588643 1.506539 2.480396 12 H 3.504825 3.819036 3.527663 2.184350 1.105764 13 H 2.174964 3.301030 3.425149 2.860186 2.170067 14 C 5.131290 4.112269 2.931667 2.513120 3.598028 15 C 4.907399 3.597707 2.513131 2.931642 4.112825 16 H 5.007900 4.586061 3.557622 2.197064 2.720144 17 H 6.183957 5.162940 4.017814 3.510998 4.473937 18 H 5.871834 4.473661 3.511007 4.017789 5.163627 19 H 3.345705 3.263340 2.162715 1.122788 2.167425 20 H 2.796176 2.167410 1.122784 2.162712 3.262806 21 H 2.176588 1.107520 2.180529 2.890707 2.738615 22 H 1.106238 2.166046 3.495767 3.974433 3.304046 23 H 2.179592 3.304593 3.974433 3.495796 2.166060 24 H 2.879154 2.738580 2.891031 2.180549 1.107520 6 7 8 9 10 6 C 0.000000 7 H 5.007904 0.000000 8 H 2.174954 4.403025 0.000000 9 H 3.504808 2.476863 2.458720 0.000000 10 C 4.384340 1.089277 4.203929 2.698698 0.000000 11 C 3.853784 3.929722 4.914208 4.610086 2.840546 12 H 2.171462 5.551879 4.153797 4.918562 4.610581 13 H 1.106717 5.551126 2.278210 4.153187 4.913120 14 C 4.907467 3.440594 5.659976 4.785627 2.438370 15 C 5.131383 2.122857 5.357695 3.964653 1.340284 16 H 4.166080 5.018819 5.552421 5.551332 3.929720 17 H 5.871913 4.296582 6.738944 5.817123 3.387965 18 H 6.184140 2.487051 6.311661 4.670218 2.128567 19 H 2.796497 4.168295 3.472509 4.116271 3.273110 20 H 3.344462 2.526750 2.657218 2.483846 2.119853 21 H 2.879578 3.004684 3.083937 1.766996 2.711873 22 H 2.179596 4.816680 1.764551 2.514955 4.642311 23 H 1.106236 5.891280 2.886849 4.195231 5.297655 24 H 2.176573 4.541037 3.843372 3.805246 3.730571 11 12 13 14 15 11 C 0.000000 12 H 2.698996 0.000000 13 H 4.203863 2.458996 0.000000 14 C 1.340283 3.965259 5.357400 0.000000 15 C 2.438367 4.786329 5.659242 1.460733 0.000000 16 H 1.089277 2.476906 4.403398 2.122855 3.440590 17 H 2.128568 4.670869 6.311534 1.088185 2.181022 18 H 3.387962 5.817988 6.738203 2.181021 1.088185 19 H 2.119820 2.483594 2.657063 3.173941 3.643086 20 H 3.273603 4.115653 3.470102 3.643655 3.174275 21 H 3.729417 3.805277 3.843374 4.010008 3.565120 22 H 5.297019 4.194697 2.887346 5.991822 5.705783 23 H 4.642345 2.514680 1.764552 5.706157 5.992520 24 H 2.711628 1.767000 3.083972 3.565524 4.011109 16 17 18 19 20 16 H 0.000000 17 H 2.487051 0.000000 18 H 4.296581 2.445832 0.000000 19 H 2.527017 4.088740 4.698131 0.000000 20 H 4.168849 4.698810 4.089021 2.190127 0.000000 21 H 4.539600 4.963461 4.358196 3.820953 3.088995 22 H 5.890442 7.016439 6.605203 4.420394 3.809897 23 H 4.816398 6.605548 7.017358 3.809961 4.419370 24 H 3.003728 4.358427 4.964820 3.088995 3.820836 21 22 23 24 21 H 0.000000 22 H 2.464090 0.000000 23 H 3.371836 2.292015 0.000000 24 H 2.309157 3.370593 2.464384 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5767290 1.1211963 0.8426339 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.3701037724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000120 0.000000 -0.000232 Rot= 1.000000 -0.000001 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149094102233E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.16D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.01D-03 Max=1.93D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.64D-04 Max=2.51D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=2.92D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.24D-06 Max=5.41D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.12D-06 Max=1.60D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.76D-07 Max=1.07D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 30 RMS=3.35D-08 Max=3.87D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=2.66D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016169 -0.000010353 -0.000058381 2 6 -0.000013237 0.000001865 0.000030862 3 6 -0.000004769 0.000001982 0.000058442 4 6 -0.000005162 -0.000001745 0.000058358 5 6 -0.000012751 -0.000001352 0.000031729 6 6 -0.000016099 0.000009869 -0.000057001 7 1 -0.000008945 0.000020115 0.000007119 8 1 -0.000001289 0.000003814 -0.000023836 9 1 0.000000339 0.000003426 0.000003891 10 6 -0.000089547 0.000045153 0.000021421 11 6 -0.000089156 -0.000045142 0.000020117 12 1 0.000000437 -0.000003451 0.000004021 13 1 -0.000001257 -0.000003896 -0.000023366 14 6 0.000124135 0.000052273 -0.000056164 15 6 0.000124423 -0.000052986 -0.000055142 16 1 -0.000008864 -0.000019773 0.000006916 17 1 0.000029686 -0.000004467 -0.000005221 18 1 0.000029470 0.000004285 -0.000005138 19 1 0.000000842 0.000000675 0.000003714 20 1 0.000000970 -0.000000624 0.000003647 21 1 -0.000002780 -0.000002893 0.000015196 22 1 -0.000018977 0.000003814 0.000001828 23 1 -0.000018604 -0.000003597 0.000001813 24 1 -0.000002699 0.000003008 0.000015175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124423 RMS 0.000034451 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 = 0.000000022 at pt 19 Maximum DWI gradient std dev = 0.128912396 at pt 293 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18262 NET REACTION COORDINATE UP TO THIS POINT = 8.21230 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000658 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 2.428922 -0.770860 0.179431 2 6 0 1.181542 -1.449098 -0.404787 3 6 0 -0.079163 -1.062790 0.314445 4 6 0 -0.079355 1.062914 0.314273 5 6 0 1.181606 1.449209 -0.404511 6 6 0 2.428651 0.770843 0.180274 7 1 0 -1.408243 -2.230176 -0.900983 8 1 0 2.576700 -1.127429 1.218374 9 1 0 1.313605 -2.551061 -0.366904 10 6 0 -1.321238 -1.431170 -0.162153 11 6 0 -1.321339 1.431050 -0.162736 12 1 0 1.313708 2.551160 -0.366513 13 1 0 2.575217 1.126370 1.219744 14 6 0 -2.501032 0.689386 0.107344 15 6 0 -2.500960 -0.689471 0.107696 16 1 0 -1.408287 2.229750 -0.901894 17 1 0 -3.452847 1.220987 0.115927 18 1 0 -3.452730 -1.221154 0.116574 19 1 0 0.031951 0.857346 1.384749 20 1 0 0.032528 -0.856990 1.384824 21 1 0 1.091622 -1.197231 -1.482060 22 1 0 3.314296 -1.127816 -0.383510 23 1 0 3.314483 1.128701 -0.381369 24 1 0 1.092121 1.197392 -1.481825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535341 0.000000 3 C 2.528625 1.501968 0.000000 4 C 3.110042 2.901226 2.125704 0.000000 5 C 2.612564 2.898307 2.901134 1.501964 0.000000 6 C 1.541703 2.612606 3.109557 2.528508 1.535342 7 H 4.245084 2.750142 2.146278 3.753296 4.526773 8 H 1.108324 2.164390 2.806221 3.559442 3.349494 9 H 2.170606 1.110494 2.149183 3.932575 4.002624 10 C 3.823138 2.514578 1.380434 2.826607 3.823552 11 C 4.362332 3.823383 2.826649 1.380430 2.514660 12 H 3.546488 4.002624 3.932484 2.149179 1.110491 13 H 2.168671 3.348800 3.557769 2.805469 2.164389 14 C 5.142175 4.289143 2.996408 2.459037 3.794884 15 C 4.931076 3.794799 2.459108 2.996281 4.289242 16 H 4.989699 4.526395 3.753248 2.146306 2.750305 17 H 6.210209 5.373831 4.078822 3.383014 4.669164 18 H 5.899199 4.669074 3.383073 4.078690 5.373959 19 H 3.138362 3.137464 2.201095 1.095703 2.207591 20 H 2.683859 2.207608 1.095691 2.201052 3.136982 21 H 2.175021 1.109973 2.148545 3.115486 2.858820 22 H 1.108245 2.156922 3.465103 4.099154 3.345126 23 H 2.169573 3.345898 4.099223 3.465023 2.156949 24 H 2.901866 2.858657 3.115593 2.148583 1.109967 6 7 8 9 10 6 C 0.000000 7 H 4.989688 0.000000 8 H 2.168642 4.646234 0.000000 9 H 3.546516 2.792250 2.476942 0.000000 10 C 4.362084 1.091719 4.146327 2.870274 0.000000 11 C 3.823081 3.735925 4.862920 4.779311 2.862220 12 H 2.170623 5.527734 4.199885 5.102221 4.779503 13 H 1.108323 5.624218 2.253800 4.199120 4.861379 14 C 4.930895 3.276393 5.506230 5.027610 2.441577 15 C 5.141872 2.141317 5.216133 4.271027 1.419395 16 H 4.245184 4.459925 5.625505 5.527301 3.735924 17 H 5.899050 4.138240 6.563984 6.097584 3.413945 18 H 6.209891 2.496692 6.129989 4.971956 2.159873 19 H 2.683731 4.102624 3.231526 4.040812 3.075928 20 H 3.137226 3.030903 2.563914 2.753105 2.134362 21 H 2.902467 2.766578 3.082640 1.767966 2.760213 22 H 2.169591 4.877023 1.763542 2.455335 4.650720 23 H 1.108244 5.818608 2.862451 4.188601 5.300086 24 H 2.175048 4.282221 3.860032 3.917015 3.804625 11 12 13 14 15 11 C 0.000000 12 H 2.870478 0.000000 13 H 4.145748 2.477427 0.000000 14 C 1.419395 4.271180 5.215045 0.000000 15 C 2.441566 5.027748 5.504680 1.378857 0.000000 16 H 1.091712 2.792703 4.646192 2.141348 3.276439 17 H 2.159886 4.972138 6.129023 1.090241 2.134480 18 H 3.413946 6.097758 6.562316 2.134474 1.090244 19 H 2.134301 2.752966 2.562772 2.841826 3.230967 20 H 3.076203 4.040308 3.228968 3.231433 2.842126 21 H 3.804058 3.917167 3.860041 4.358060 3.961287 22 H 5.299589 4.187780 2.863217 6.112381 5.852404 23 H 4.650813 2.454936 1.763543 5.852526 6.112636 24 H 2.760322 1.767967 3.082709 3.961600 4.358562 16 17 18 19 20 16 H 0.000000 17 H 2.496756 0.000000 18 H 4.138328 2.442141 0.000000 19 H 3.030926 3.726388 4.251051 0.000000 20 H 4.102803 4.251579 3.726673 1.714337 0.000000 21 H 4.281394 5.390134 4.817399 3.682768 3.075137 22 H 5.817625 7.180567 6.786121 4.223908 3.737694 23 H 4.877275 6.786205 7.180873 3.737355 4.222990 24 H 2.766608 4.817686 5.390724 3.075197 3.682513 21 22 23 24 21 H 0.000000 22 H 2.480305 0.000000 23 H 3.400382 2.256518 0.000000 24 H 2.394623 3.398670 2.480851 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4125452 1.1029953 0.8090409 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.6826343887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.001298 -0.000005 -0.005307 Rot= 0.999997 0.000003 0.002494 -0.000001 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.866378126952E-01 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.07D-02 Max=9.18D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.12D-03 Max=4.12D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=4.27D-04 Max=7.68D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=9.58D-05 Max=1.03D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.78D-05 Max=1.77D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.37D-06 Max=3.87D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=7.87D-07 Max=1.17D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 71 RMS=1.86D-07 Max=2.84D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 30 RMS=3.72D-08 Max=5.26D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=7.20D-09 Max=5.69D-08 NDo= 75 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 -0.000350446 0.000021119 0.000125415 2 6 0.000271855 -0.001243114 0.000187758 3 6 -0.001051210 -0.010648161 0.001005548 4 6 -0.001059933 0.010651740 0.001006949 5 6 0.000270820 0.001240359 0.000186107 6 6 -0.000350698 -0.000021464 0.000121405 7 1 -0.000030952 0.000988305 -0.001003642 8 1 -0.000001242 0.000007076 0.000008267 9 1 0.000275282 -0.000088157 -0.000187009 10 6 0.002480663 -0.000727785 -0.001147810 11 6 0.002485806 0.000728703 -0.001147692 12 1 0.000274870 0.000088660 -0.000186505 13 1 -0.000001144 -0.000006620 0.000008456 14 6 -0.001599552 -0.001922312 0.000799036 15 6 -0.001601484 0.001919928 0.000796131 16 1 -0.000029713 -0.000988880 -0.001002810 17 1 0.000107088 0.000158623 0.000649724 18 1 0.000106936 -0.000158518 0.000650690 19 1 -0.000004427 -0.000901779 -0.000498543 20 1 -0.000004966 0.000901931 -0.000498681 21 1 -0.000070345 0.000059275 0.000062139 22 1 -0.000024163 0.000013401 0.000000952 23 1 -0.000023346 -0.000013426 0.000002364 24 1 -0.000069698 -0.000058905 0.000061750 ------------------------------------------------------------------- Cartesian Forces: Max 0.010651740 RMS 0.001942775 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 = 0.000008589 at pt 1 Maximum DWI gradient std dev = 0.024762949 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 = 0.18255 NET REACTION COORDINATE UP TO THIS POINT = 0.18255 # 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 2.428383 -0.770833 0.179629 2 6 0 1.182028 -1.451087 -0.404526 3 6 0 -0.080984 -1.078725 0.315720 4 6 0 -0.081182 1.078852 0.315550 5 6 0 1.182089 1.451196 -0.404253 6 6 0 2.428111 0.770815 0.180468 7 1 0 -1.409013 -2.214573 -0.920073 8 1 0 2.576656 -1.127284 1.218568 9 1 0 1.318680 -2.552917 -0.370440 10 6 0 -1.317339 -1.432113 -0.163893 11 6 0 -1.317437 1.431994 -0.164476 12 1 0 1.318779 2.553016 -0.370042 13 1 0 2.575169 1.126228 1.219936 14 6 0 -2.503395 0.686250 0.108646 15 6 0 -2.503326 -0.686337 0.108996 16 1 0 -1.409043 2.214140 -0.920977 17 1 0 -3.451472 1.223852 0.127590 18 1 0 -3.451357 -1.224016 0.128249 19 1 0 0.032104 0.841801 1.379033 20 1 0 0.032675 -0.841441 1.379100 21 1 0 1.090300 -1.196172 -1.481038 22 1 0 3.313910 -1.127519 -0.383447 23 1 0 3.314106 1.128405 -0.381293 24 1 0 1.090801 1.196338 -1.480807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535378 0.000000 3 C 2.531845 1.500869 0.000000 4 C 3.120532 2.918014 2.157577 0.000000 5 C 2.613728 2.902283 2.917913 1.500869 0.000000 6 C 1.541648 2.613770 3.120040 2.531735 1.535378 7 H 4.244919 2.749944 2.140327 3.759861 4.518600 8 H 1.108349 2.164318 2.807230 3.570235 3.350660 9 H 2.170217 1.110795 2.145487 3.952208 4.006585 10 C 3.819126 2.510995 1.372401 2.839524 3.823399 11 C 4.359130 3.823232 2.839562 1.372392 2.511074 12 H 3.547016 4.006586 3.952107 2.145480 1.110793 13 H 2.168554 3.349967 3.568554 2.806485 2.164316 14 C 5.143010 4.291142 3.004345 2.462532 3.798815 15 C 4.932938 3.798734 2.462610 3.004220 4.291242 16 H 4.984700 4.518215 3.759804 2.140349 2.750101 17 H 6.209200 5.376595 4.086251 3.378640 4.669522 18 H 5.897402 4.669439 3.378708 4.086118 5.376721 19 H 3.127509 3.124220 2.198146 1.095455 2.207699 20 H 2.680137 2.207715 1.095445 2.198096 3.123729 21 H 2.174671 1.110078 2.148032 3.126633 2.859449 22 H 1.108349 2.156400 3.466485 4.108931 3.345872 23 H 2.169388 3.346652 4.109001 3.466413 2.156436 24 H 2.901023 2.859294 3.126740 2.148080 1.110070 6 7 8 9 10 6 C 0.000000 7 H 4.984702 0.000000 8 H 2.168524 4.652047 0.000000 9 H 3.547046 2.803013 2.477878 0.000000 10 C 4.358884 1.091997 4.143346 2.871838 0.000000 11 C 3.819067 3.725153 4.860728 4.782368 2.864107 12 H 2.170235 5.520261 4.201255 5.105933 4.782558 13 H 1.108350 5.622660 2.253513 4.200497 4.859188 14 C 4.932753 3.266605 5.507064 5.032890 2.443045 15 C 5.142710 2.142898 5.218410 4.280387 1.427311 16 H 4.245011 4.428713 5.623928 5.519819 3.725151 17 H 5.897248 4.134248 6.561738 6.104619 3.419596 18 H 6.208882 2.500270 6.126589 4.976738 2.163951 19 H 2.680009 4.087069 3.221458 4.029894 3.061421 20 H 3.126372 3.041407 2.565018 2.764752 2.133602 21 H 2.901616 2.756518 3.082511 1.768147 2.754499 22 H 2.169404 4.876029 1.763518 2.452116 4.646444 23 H 1.108347 5.811509 2.862084 4.187359 5.296583 24 H 2.174696 4.265889 3.859224 3.916856 3.800284 11 12 13 14 15 11 C 0.000000 12 H 2.872034 0.000000 13 H 4.142761 2.478361 0.000000 14 C 1.427314 4.280533 5.217313 0.000000 15 C 2.443040 5.033027 5.505515 1.372587 0.000000 16 H 1.091988 2.803458 4.651990 2.142937 3.266660 17 H 2.163962 4.976907 6.125615 1.090057 2.132639 18 H 3.419603 6.104789 6.560064 2.132635 1.090060 19 H 2.133543 2.764607 2.563863 2.840217 3.221274 20 H 3.061688 4.029379 3.218902 3.221729 2.840514 21 H 3.799709 3.917004 3.859228 4.357207 3.962612 22 H 5.296076 4.186534 2.862857 6.113341 5.854688 23 H 4.646543 2.451728 1.763510 5.854814 6.113607 24 H 2.754609 1.768148 3.082577 3.962928 4.357716 16 17 18 19 20 16 H 0.000000 17 H 2.500336 0.000000 18 H 4.134348 2.447868 0.000000 19 H 3.041425 3.721205 4.238697 0.000000 20 H 4.087234 4.239220 3.721487 1.683242 0.000000 21 H 4.265046 5.391836 4.818426 3.667850 3.069983 22 H 5.810500 7.180564 6.785276 4.213646 3.735628 23 H 4.876291 6.785360 7.180877 3.735295 4.212727 24 H 2.756547 4.818708 5.392436 3.070052 3.667594 21 22 23 24 21 H 0.000000 22 H 2.480697 0.000000 23 H 3.399766 2.255925 0.000000 24 H 2.392510 3.398047 2.481256 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4030168 1.1027797 0.8080568 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.5943226322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000104 0.000000 -0.000384 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.853213529022E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.05D-02 Max=8.45D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.95D-03 Max=3.76D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=3.80D-04 Max=6.68D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=8.44D-05 Max=1.01D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.66D-05 Max=1.55D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.42D-06 Max=4.36D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=7.83D-07 Max=1.20D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 70 RMS=1.80D-07 Max=2.77D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 28 RMS=3.55D-08 Max=4.89D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=6.03D-09 Max=4.64D-08 NDo= 75 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 -0.000639136 0.000028142 0.000233330 2 6 0.000576231 -0.002374079 0.000291577 3 6 -0.001537631 -0.017356111 0.001744435 4 6 -0.001540562 0.017358067 0.001743394 5 6 0.000574810 0.002372537 0.000290816 6 6 -0.000639893 -0.000028329 0.000232218 7 1 -0.000073801 0.001514924 -0.001669834 8 1 -0.000006675 0.000015082 0.000019028 9 1 0.000499773 -0.000169586 -0.000347928 10 6 0.003534878 -0.001065992 -0.002294252 11 6 0.003535227 0.001065867 -0.002293954 12 1 0.000499764 0.000169484 -0.000347583 13 1 -0.000006985 -0.000014967 0.000018961 14 6 -0.002333605 -0.002775155 0.001463477 15 6 -0.002334899 0.002774358 0.001462631 16 1 -0.000073282 -0.001515344 -0.001668992 17 1 0.000158884 0.000255830 0.001092152 18 1 0.000158896 -0.000255311 0.001092392 19 1 -0.000006904 -0.001282088 -0.000646912 20 1 -0.000007211 0.001282553 -0.000647570 21 1 -0.000130961 0.000104190 0.000107846 22 1 -0.000038035 0.000030195 0.000008463 23 1 -0.000037894 -0.000030188 0.000008653 24 1 -0.000130990 -0.000104079 0.000107653 ------------------------------------------------------------------- Cartesian Forces: Max 0.017358067 RMS 0.003145775 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 = 0.000008223 at pt 67 Maximum DWI gradient std dev = 0.016651408 at pt 24 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 = 0.18250 NET REACTION COORDINATE UP TO THIS POINT = 0.36505 # 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 2.427751 -0.770810 0.179864 2 6 0 1.182631 -1.453474 -0.404263 3 6 0 -0.082420 -1.094895 0.317322 4 6 0 -0.082621 1.095024 0.317150 5 6 0 1.182692 1.453580 -0.403990 6 6 0 2.427478 0.770793 0.180702 7 1 0 -1.410012 -2.198793 -0.939173 8 1 0 2.576549 -1.127094 1.218816 9 1 0 1.324499 -2.555022 -0.374540 10 6 0 -1.314154 -1.433029 -0.166200 11 6 0 -1.314252 1.432909 -0.166783 12 1 0 1.324599 2.555120 -0.374139 13 1 0 2.575059 1.126039 1.220183 14 6 0 -2.505467 0.683715 0.110111 15 6 0 -2.505399 -0.683802 0.110460 16 1 0 -1.410037 2.198355 -0.940068 17 1 0 -3.449978 1.226705 0.139908 18 1 0 -3.449863 -1.226863 0.140569 19 1 0 0.032088 0.828589 1.373381 20 1 0 0.032657 -0.828222 1.373442 21 1 0 1.088746 -1.194983 -1.479850 22 1 0 3.313498 -1.127129 -0.383313 23 1 0 3.313695 1.128015 -0.381158 24 1 0 1.089247 1.195150 -1.479621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535433 0.000000 3 C 2.534736 1.499873 0.000000 4 C 3.130838 2.935326 2.189918 0.000000 5 C 2.615143 2.907054 2.935221 1.499874 0.000000 6 C 1.541603 2.615184 3.130342 2.534628 1.535434 7 H 4.244974 2.750169 2.135386 3.766901 4.510917 8 H 1.108377 2.164235 2.807818 3.580780 3.352046 9 H 2.169779 1.111044 2.142444 3.972563 4.011218 10 C 3.815776 2.508192 1.365758 2.853305 3.824041 11 C 4.356504 3.823876 2.853342 1.365750 2.508270 12 H 3.547629 4.011219 3.972458 2.142435 1.111043 13 H 2.168410 3.351353 3.579092 2.807079 2.164234 14 C 5.143651 4.293510 3.012897 2.466216 3.802566 15 C 4.934405 3.802486 2.466296 3.012773 4.293609 16 H 4.979840 4.510529 3.766841 2.135409 2.750329 17 H 6.208008 5.379642 4.094112 3.374589 4.670003 18 H 5.895411 4.669925 3.374660 4.093978 5.379766 19 H 3.117973 3.113129 2.197308 1.095340 2.207611 20 H 2.676640 2.207626 1.095329 2.197252 3.112630 21 H 2.174283 1.110189 2.147435 3.137744 2.860278 22 H 1.108459 2.155814 3.467592 4.118523 3.346763 23 H 2.169143 3.347544 4.118592 3.467519 2.155850 24 H 2.900083 2.860126 3.137852 2.147484 1.110181 6 7 8 9 10 6 C 0.000000 7 H 4.979849 0.000000 8 H 2.168380 4.658125 0.000000 9 H 3.547661 2.814830 2.478990 0.000000 10 C 4.356257 1.092278 4.141187 2.874851 0.000000 11 C 3.815716 3.714164 4.859200 4.786415 2.865938 12 H 2.169796 5.513352 4.202806 5.110142 4.786604 13 H 1.108377 5.621220 2.253134 4.202053 4.857660 14 C 4.934219 3.257280 5.507734 5.039142 2.444623 15 C 5.143351 2.144015 5.220264 4.290083 1.434206 16 H 4.245066 4.397148 5.622478 5.512904 3.714164 17 H 5.895254 4.130365 6.559226 6.112426 3.424855 18 H 6.207687 2.504293 6.122925 4.982357 2.167456 19 H 2.676511 4.073402 3.212921 4.021738 3.049195 20 H 3.116833 3.050893 2.566051 2.775992 2.133116 21 H 2.900674 2.746591 3.082363 1.768332 2.748867 22 H 2.169159 4.875346 1.763495 2.448484 4.642831 23 H 1.108457 5.804520 2.861611 4.185894 5.293594 24 H 2.174308 4.249380 3.858295 3.916674 3.795884 11 12 13 14 15 11 C 0.000000 12 H 2.875045 0.000000 13 H 4.140601 2.479472 0.000000 14 C 1.434209 4.290228 5.219162 0.000000 15 C 2.444619 5.039279 5.506184 1.367518 0.000000 16 H 1.092269 2.815278 4.658061 2.144056 3.257340 17 H 2.167466 4.982521 6.121944 1.089875 2.131463 18 H 3.424863 6.112593 6.557545 2.131460 1.089877 19 H 2.133059 2.775845 2.564887 2.838314 3.212653 20 H 3.049454 4.021213 3.210363 3.213103 2.838610 21 H 3.795308 3.916822 3.858296 4.356128 3.963367 22 H 5.293085 4.185064 2.862387 6.114162 5.856613 23 H 4.642931 2.448098 1.763486 5.856740 6.114428 24 H 2.748978 1.768333 3.082427 3.963683 4.356639 16 17 18 19 20 16 H 0.000000 17 H 2.504359 0.000000 18 H 4.130470 2.453568 0.000000 19 H 3.050906 3.715473 4.227138 0.000000 20 H 4.073557 4.227657 3.715755 1.656811 0.000000 21 H 4.248532 5.393349 4.819310 3.654079 3.064492 22 H 5.803499 7.180454 6.784354 4.204576 3.733558 23 H 4.875619 6.784433 7.180764 3.733230 4.203653 24 H 2.746627 4.819589 5.393948 3.064567 3.653818 21 22 23 24 21 H 0.000000 22 H 2.481233 0.000000 23 H 3.399094 2.255145 0.000000 24 H 2.390133 3.397376 2.481794 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3924957 1.1025130 0.8069621 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.4861740391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000108 0.000000 -0.000373 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835621184716E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.04D-02 Max=8.08D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.78D-03 Max=3.42D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=3.38D-04 Max=5.81D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=7.40D-05 Max=9.61D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.53D-05 Max=1.48D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.34D-06 Max=4.43D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=7.43D-07 Max=1.13D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 66 RMS=1.71D-07 Max=2.47D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 22 RMS=3.01D-08 Max=3.88D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=4.85D-09 Max=2.90D-08 NDo= 75 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 -0.000892030 0.000022862 0.000335353 2 6 0.000860857 -0.003393255 0.000344949 3 6 -0.001432226 -0.020894807 0.002418449 4 6 -0.001435772 0.020897002 0.002416334 5 6 0.000859373 0.003391733 0.000344215 6 6 -0.000893164 -0.000023127 0.000334506 7 1 -0.000113536 0.001779813 -0.001996767 8 1 -0.000016109 0.000023433 0.000029825 9 1 0.000677935 -0.000233146 -0.000479423 10 6 0.003389072 -0.001199242 -0.003494278 11 6 0.003389436 0.001198552 -0.003493603 12 1 0.000678015 0.000233039 -0.000479060 13 1 -0.000016454 -0.000023310 0.000029775 14 6 -0.002408211 -0.002645881 0.002000672 15 6 -0.002409088 0.002645346 0.002000225 16 1 -0.000113002 -0.001780286 -0.001995725 17 1 0.000192506 0.000298761 0.001372548 18 1 0.000192534 -0.000298130 0.001372691 19 1 -0.000024623 -0.001234136 -0.000694700 20 1 -0.000024970 0.001234703 -0.000695411 21 1 -0.000183005 0.000135686 0.000145836 22 1 -0.000047248 0.000048204 0.000018926 23 1 -0.000047170 -0.000048211 0.000019056 24 1 -0.000183121 -0.000135603 0.000145608 ------------------------------------------------------------------- Cartesian Forces: Max 0.020897002 RMS 0.003770345 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 = 0.000006203 at pt 45 Maximum DWI gradient std dev = 0.009659763 at pt 24 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 = 0.18250 NET REACTION COORDINATE UP TO THIS POINT = 0.54756 # 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 2.427003 -0.770799 0.180149 2 6 0 1.183367 -1.456329 -0.403997 3 6 0 -0.083514 -1.111191 0.319222 4 6 0 -0.083717 1.111321 0.319049 5 6 0 1.183426 1.456434 -0.403724 6 6 0 2.426730 0.770781 0.180987 7 1 0 -1.411236 -2.183005 -0.958155 8 1 0 2.576351 -1.126848 1.219135 9 1 0 1.331102 -2.557415 -0.379249 10 6 0 -1.311671 -1.433889 -0.169147 11 6 0 -1.311768 1.433769 -0.169729 12 1 0 1.331203 2.557511 -0.378845 13 1 0 2.574857 1.125794 1.220502 14 6 0 -2.507206 0.681752 0.111792 15 6 0 -2.507138 -0.681839 0.112141 16 1 0 -1.411256 2.182563 -0.959040 17 1 0 -3.448360 1.229465 0.152908 18 1 0 -3.448244 -1.229616 0.153570 19 1 0 0.031851 0.818336 1.368049 20 1 0 0.032416 -0.817964 1.368105 21 1 0 1.086940 -1.193703 -1.478481 22 1 0 3.313062 -1.126617 -0.383085 23 1 0 3.313260 1.127503 -0.380928 24 1 0 1.087440 1.193871 -1.478254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535516 0.000000 3 C 2.537302 1.499051 0.000000 4 C 3.140921 2.953155 2.222512 0.000000 5 C 2.616861 2.912763 2.953047 1.499052 0.000000 6 C 1.541580 2.616901 3.140422 2.537197 1.535516 7 H 4.245250 2.750839 2.131508 3.774406 4.503908 8 H 1.108407 2.164144 2.808018 3.591033 3.353693 9 H 2.169314 1.111229 2.140225 3.993615 4.016639 10 C 3.813054 2.506167 1.360518 2.867804 3.825507 11 C 4.354417 3.825343 2.867840 1.360510 2.506245 12 H 3.548366 4.016640 3.993507 2.140215 1.111228 13 H 2.168239 3.352998 3.589337 2.807284 2.164143 14 C 5.144025 4.296249 3.021912 2.469976 3.806134 15 C 4.935412 3.806056 2.470057 3.021789 4.296347 16 H 4.975171 4.503518 3.774343 2.131532 2.751002 17 H 6.206585 5.382985 4.102258 3.370814 4.670632 18 H 5.893196 4.670557 3.370887 4.102124 5.383105 19 H 3.110179 3.104873 2.199186 1.095262 2.207369 20 H 2.673483 2.207384 1.095252 2.199124 3.104366 21 H 2.173861 1.110309 2.146743 3.148760 2.861405 22 H 1.108576 2.155168 3.468458 4.127889 3.347825 23 H 2.168827 3.348606 4.127957 3.468383 2.155205 24 H 2.899079 2.861256 3.148867 2.146793 1.110301 6 7 8 9 10 6 C 0.000000 7 H 4.975186 0.000000 8 H 2.168209 4.664430 0.000000 9 H 3.548401 2.827673 2.480322 0.000000 10 C 4.354171 1.092530 4.139844 2.879358 0.000000 11 C 3.812994 3.703048 4.858310 4.791473 2.867658 12 H 2.169331 5.507183 4.204573 5.114926 4.791663 13 H 1.108407 5.619932 2.252643 4.203827 4.856769 14 C 4.935223 3.248503 5.508156 5.046378 2.446256 15 C 5.143724 2.144769 5.221621 4.300156 1.440085 16 H 4.245341 4.365568 5.621179 5.506730 3.703049 17 H 5.893035 4.126656 6.556386 6.121022 3.429667 18 H 6.206260 2.508841 6.118965 4.988898 2.170442 19 H 2.673354 4.062238 3.206306 4.017064 3.039826 20 H 3.109035 3.059241 2.566945 2.786669 2.132856 21 H 2.899667 2.736849 3.082198 1.768512 2.743242 22 H 2.168843 4.875003 1.763477 2.444456 4.639865 23 H 1.108574 5.797717 2.861002 4.184205 5.291084 24 H 2.173887 4.232868 3.857266 3.916545 3.791387 11 12 13 14 15 11 C 0.000000 12 H 2.879552 0.000000 13 H 4.139257 2.480807 0.000000 14 C 1.440088 4.300300 5.220515 0.000000 15 C 2.446254 5.046516 5.506604 1.363591 0.000000 16 H 1.092521 2.828125 4.664361 2.144813 3.248567 17 H 2.170452 4.989057 6.117978 1.089703 2.130878 18 H 3.429676 6.121186 6.554697 2.130875 1.089705 19 H 2.132799 2.786519 2.565772 2.836132 3.205354 20 H 3.040077 4.016530 3.203746 3.205799 2.836426 21 H 3.790810 3.916691 3.857262 4.354789 3.963519 22 H 5.290572 4.183370 2.861781 6.114787 5.858141 23 H 4.639967 2.444070 1.763468 5.858267 6.115053 24 H 2.743353 1.768513 3.082261 3.963835 4.355300 16 17 18 19 20 16 H 0.000000 17 H 2.508908 0.000000 18 H 4.126765 2.459081 0.000000 19 H 3.059251 3.709106 4.216649 0.000000 20 H 4.062382 4.217164 3.709387 1.636300 0.000000 21 H 4.232018 5.394638 4.820039 3.642012 3.058799 22 H 5.796687 7.180198 6.783353 4.197102 3.731564 23 H 4.875286 6.783428 7.180504 3.731240 4.196176 24 H 2.736891 4.820315 5.395236 3.058879 3.641746 21 22 23 24 21 H 0.000000 22 H 2.481938 0.000000 23 H 3.398400 2.254121 0.000000 24 H 2.387574 3.396683 2.482500 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3809821 1.1022107 0.8057682 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.3569229051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000110 0.000000 -0.000350 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816039561404E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.03D-02 Max=8.09D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.64D-03 Max=3.12D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=3.03D-04 Max=5.08D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=6.54D-05 Max=8.93D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.41D-05 Max=1.39D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=3.16D-06 Max=4.18D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=6.83D-07 Max=1.01D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 66 RMS=1.52D-07 Max=2.09D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 18 RMS=2.50D-08 Max=2.74D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=2.35D-08 NDo= 75 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 -0.001111743 0.000004003 0.000428569 2 6 0.001087350 -0.004243247 0.000367917 3 6 -0.001181151 -0.022175240 0.002858195 4 6 -0.001184892 0.022177632 0.002855674 5 6 0.001085800 0.004241804 0.000367138 6 6 -0.001113197 -0.000004320 0.000427869 7 1 -0.000143477 0.001862694 -0.002097862 8 1 -0.000029131 0.000031640 0.000040753 9 1 0.000800388 -0.000279015 -0.000574176 10 6 0.002773479 -0.001158033 -0.004540110 11 6 0.002773868 0.001156819 -0.004539081 12 1 0.000800543 0.000278909 -0.000573810 13 1 -0.000029538 -0.000031505 0.000040704 14 6 -0.002084945 -0.002157043 0.002441993 15 6 -0.002085484 0.002156751 0.002441857 16 1 -0.000142943 -0.001863173 -0.002096766 17 1 0.000217103 0.000298906 0.001524683 18 1 0.000217149 -0.000298220 0.001524776 19 1 -0.000050989 -0.000956288 -0.000656031 20 1 -0.000051335 0.000956891 -0.000656665 21 1 -0.000221243 0.000148658 0.000174497 22 1 -0.000052146 0.000065991 0.000032752 23 1 -0.000052093 -0.000066009 0.000032879 24 1 -0.000221373 -0.000148601 0.000174243 ------------------------------------------------------------------- Cartesian Forces: Max 0.022177632 RMS 0.004012329 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 = 0.000004155 at pt 45 Maximum DWI gradient std dev = 0.007088788 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 = 0.18251 NET REACTION COORDINATE UP TO THIS POINT = 0.73006 # 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 2.426120 -0.770806 0.180494 2 6 0 1.184222 -1.459672 -0.403724 3 6 0 -0.084372 -1.127469 0.321330 4 6 0 -0.084578 1.127601 0.321155 5 6 0 1.184280 1.459777 -0.403452 6 6 0 2.425845 0.770788 0.181332 7 1 0 -1.412640 -2.167311 -0.976913 8 1 0 2.576028 -1.126538 1.219541 9 1 0 1.338393 -2.560097 -0.384508 10 6 0 -1.309776 -1.434657 -0.172724 11 6 0 -1.309874 1.434536 -0.173305 12 1 0 1.338495 2.560192 -0.384101 13 1 0 2.574531 1.125485 1.220908 14 6 0 -2.508576 0.680256 0.113727 15 6 0 -2.508509 -0.680343 0.114076 16 1 0 -1.412655 2.166864 -0.977788 17 1 0 -3.446575 1.232050 0.166539 18 1 0 -3.446458 -1.232195 0.167202 19 1 0 0.031348 0.811236 1.363231 20 1 0 0.031911 -0.810858 1.363281 21 1 0 1.084908 -1.192417 -1.476938 22 1 0 3.312603 -1.125969 -0.382729 23 1 0 3.312801 1.126855 -0.380571 24 1 0 1.085406 1.192585 -1.476714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535630 0.000000 3 C 2.539609 1.498464 0.000000 4 C 3.150768 2.971411 2.255070 0.000000 5 C 2.618904 2.919449 2.971301 1.498465 0.000000 6 C 1.541594 2.618944 3.150265 2.539506 1.535631 7 H 4.245691 2.751906 2.128615 3.782218 4.497623 8 H 1.108439 2.164045 2.807938 3.600981 3.355606 9 H 2.168857 1.111338 2.138899 4.015211 4.022871 10 C 3.810824 2.504798 1.356491 2.882741 3.827702 11 C 4.352741 3.827538 2.882774 1.356484 2.504876 12 H 3.549259 4.022871 4.015100 2.138887 1.111337 13 H 2.168042 3.354911 3.599279 2.807209 2.164045 14 C 5.144051 4.299279 3.031126 2.473642 3.809503 15 C 4.935905 3.809426 2.473724 3.031003 4.299376 16 H 4.970685 4.497231 3.782152 2.128640 2.752073 17 H 6.204850 5.386543 4.110437 3.367170 4.671356 18 H 5.890690 4.671284 3.367246 4.110301 5.386659 19 H 3.104296 3.099720 2.203979 1.095193 2.207040 20 H 2.670735 2.207054 1.095183 2.203910 3.099207 21 H 2.173405 1.110440 2.145974 3.159639 2.862933 22 H 1.108700 2.154485 3.469171 4.137013 3.349071 23 H 2.168436 3.349852 4.137080 3.469093 2.154522 24 H 2.898061 2.862786 3.159746 2.146024 1.110432 6 7 8 9 10 6 C 0.000000 7 H 4.970706 0.000000 8 H 2.168012 4.670877 0.000000 9 H 3.549298 2.841373 2.481896 0.000000 10 C 4.352495 1.092741 4.139181 2.885180 0.000000 11 C 3.810764 3.691835 4.857917 4.797396 2.869194 12 H 2.168874 5.501768 4.206558 5.120289 4.797587 13 H 1.108438 5.618759 2.252024 4.205819 4.856375 14 C 4.935714 3.240248 5.508223 5.054432 2.447863 15 C 5.143749 2.145288 5.222419 4.310535 1.445062 16 H 4.245783 4.334175 5.619995 5.501309 3.691838 17 H 5.890526 4.123109 6.553128 6.130248 3.433997 18 H 6.204521 2.513933 6.114648 4.996249 2.173005 19 H 2.670606 4.053778 3.201720 4.016072 3.033448 20 H 3.103148 3.066463 2.567654 2.796694 2.132736 21 H 2.898646 2.727304 3.082009 1.768673 2.737547 22 H 2.168454 4.874974 1.763466 2.440129 4.637433 23 H 1.108698 5.791110 2.860240 4.182334 5.288929 24 H 2.173432 4.216508 3.856174 3.916572 3.786778 11 12 13 14 15 11 C 0.000000 12 H 2.885375 0.000000 13 H 4.138592 2.482382 0.000000 14 C 1.445065 4.310678 5.221307 0.000000 15 C 2.447862 5.054571 5.506667 1.360599 0.000000 16 H 1.092731 2.841830 4.670801 2.145333 3.240317 17 H 2.173013 4.996404 6.113654 1.089545 2.130720 18 H 3.434006 6.130409 6.551432 2.130716 1.089547 19 H 2.132680 2.796542 2.566474 2.833660 3.199386 20 H 3.033691 4.015530 3.199158 3.199824 2.833951 21 H 3.786201 3.916718 3.856167 4.353188 3.963103 22 H 5.288416 4.181494 2.861023 6.115149 5.859244 23 H 4.637537 2.439745 1.763457 5.859370 6.115415 24 H 2.737659 1.768673 3.082070 3.963419 4.353699 16 17 18 19 20 16 H 0.000000 17 H 2.513999 0.000000 18 H 4.123222 2.464245 0.000000 19 H 3.066471 3.702040 4.207283 0.000000 20 H 4.053912 4.207793 3.702321 1.622094 0.000000 21 H 4.215654 5.395683 4.820586 3.631965 3.053070 22 H 5.790070 7.179724 6.782228 4.191393 3.729717 23 H 4.875266 6.782298 7.180025 3.729396 4.190465 24 H 2.727353 4.820859 5.396278 3.053154 3.631695 21 22 23 24 21 H 0.000000 22 H 2.482808 0.000000 23 H 3.397728 2.252826 0.000000 24 H 2.385003 3.396013 2.483373 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3686277 1.1019117 0.8045098 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.2094899984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000111 0.000000 -0.000319 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.795998425679E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0023 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.02D-02 Max=8.10D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.52D-03 Max=2.85D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.76D-04 Max=4.68D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=5.84D-05 Max=8.22D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.30D-05 Max=1.31D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.94D-06 Max=3.78D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=6.18D-07 Max=8.77D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 66 RMS=1.33D-07 Max=1.70D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 20 RMS=2.07D-08 Max=2.38D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.05D-08 NDo= 75 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 -0.001306073 -0.000026237 0.000513598 2 6 0.001228494 -0.004889659 0.000378239 3 6 -0.000972654 -0.021974006 0.003024365 4 6 -0.000976323 0.021976506 0.003021754 5 6 0.001226939 0.004888323 0.000377364 6 6 -0.001307800 0.000025893 0.000512998 7 1 -0.000159385 0.001834123 -0.002061362 8 1 -0.000045469 0.000039221 0.000051518 9 1 0.000866105 -0.000308879 -0.000627939 10 6 0.002101732 -0.000996189 -0.005342832 11 6 0.002102162 0.000994558 -0.005341418 12 1 0.000866311 0.000308778 -0.000627596 13 1 -0.000045952 -0.000039075 0.000051466 14 6 -0.001568092 -0.001627983 0.002803352 15 6 -0.001568408 0.001627921 0.002803419 16 1 -0.000158869 -0.001834608 -0.002060278 17 1 0.000238008 0.000273030 0.001587266 18 1 0.000238077 -0.000272324 0.001587333 19 1 -0.000081016 -0.000595461 -0.000567468 20 1 -0.000081357 0.000596060 -0.000568006 21 1 -0.000243550 0.000141886 0.000193130 22 1 -0.000054618 0.000081724 0.000049040 23 1 -0.000054571 -0.000081750 0.000049200 24 1 -0.000243692 -0.000141851 0.000192856 ------------------------------------------------------------------- Cartesian Forces: Max 0.021976506 RMS 0.004013128 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 = 0.000002697 at pt 45 Maximum DWI gradient std dev = 0.005470994 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 = 0.18251 NET REACTION COORDINATE UP TO THIS POINT = 0.91257 # 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 2.425076 -0.770838 0.180909 2 6 0 1.185166 -1.463500 -0.403436 3 6 0 -0.085102 -1.143598 0.323538 4 6 0 -0.085311 1.143732 0.323361 5 6 0 1.185223 1.463604 -0.403165 6 6 0 2.424800 0.770820 0.181746 7 1 0 -1.414158 -2.151755 -0.995389 8 1 0 2.575538 -1.126158 1.220051 9 1 0 1.346217 -2.563059 -0.390188 10 6 0 -1.308333 -1.435296 -0.176901 11 6 0 -1.308430 1.435173 -0.177481 12 1 0 1.346321 2.563154 -0.389777 13 1 0 2.574036 1.125106 1.221418 14 6 0 -2.509551 0.679118 0.115950 15 6 0 -2.509484 -0.679205 0.116299 16 1 0 -1.414168 2.151303 -0.996255 17 1 0 -3.444561 1.234412 0.180777 18 1 0 -3.444444 -1.234551 0.181440 19 1 0 0.030548 0.807246 1.359040 20 1 0 0.031108 -0.806863 1.359086 21 1 0 1.082699 -1.191242 -1.475241 22 1 0 3.312113 -1.125182 -0.382213 23 1 0 3.312312 1.126067 -0.380053 24 1 0 1.083196 1.191410 -1.475019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535779 0.000000 3 C 2.541710 1.498136 0.000000 4 C 3.160366 2.989984 2.287330 0.000000 5 C 2.621280 2.927105 2.989871 1.498137 0.000000 6 C 1.541658 2.621319 3.159859 2.541608 1.535780 7 H 4.246213 2.753287 2.126579 3.790141 4.492030 8 H 1.108471 2.163942 2.807677 3.610619 3.357778 9 H 2.168443 1.111370 2.138446 4.037168 4.029902 10 C 3.808920 2.503927 1.353447 2.897832 3.830488 11 C 4.351321 3.830325 2.897863 1.353440 2.504006 12 H 3.550338 4.029901 4.037054 2.138433 1.111369 13 H 2.167822 3.357081 3.608909 2.806952 2.163943 14 C 5.143650 4.302501 3.040286 2.477060 3.812644 15 C 4.935834 3.812570 2.477143 3.040163 4.302597 16 H 4.966329 4.491635 3.790072 2.126605 2.753457 17 H 6.202714 5.390215 4.118407 3.363497 4.672090 18 H 5.887809 4.672022 3.363575 4.118270 5.390327 19 H 3.100339 3.097701 2.211658 1.095115 2.206682 20 H 2.668423 2.206696 1.095105 2.211583 3.097181 21 H 2.172912 1.110581 2.145143 3.170381 2.864972 22 H 1.108829 2.153790 3.469798 4.145877 3.350509 23 H 2.167975 3.351292 4.145943 3.469718 2.153827 24 H 2.897094 2.864827 3.170488 2.145193 1.110573 6 7 8 9 10 6 C 0.000000 7 H 4.966355 0.000000 8 H 2.167792 4.677360 0.000000 9 H 3.550380 2.855715 2.483704 0.000000 10 C 4.351074 1.092903 4.139021 2.892054 0.000000 11 C 3.808859 3.680517 4.857851 4.803984 2.870469 12 H 2.168460 5.497033 4.208746 5.126213 4.804176 13 H 1.108471 5.617628 2.251265 4.208013 4.856309 14 C 4.935641 3.232461 5.507830 5.063086 2.449374 15 C 5.143347 2.145692 5.222594 4.321096 1.449277 16 H 4.246304 4.303058 5.618854 5.496568 3.680521 17 H 5.887641 4.119712 6.549349 6.139898 3.437840 18 H 6.202381 2.519574 6.109881 5.004211 2.175242 19 H 2.668293 4.047987 3.199116 4.018674 3.029968 20 H 3.099189 3.072634 2.568152 2.806011 2.132670 21 H 2.897676 2.717929 3.081786 1.768804 2.731718 22 H 2.167994 4.875190 1.763461 2.435632 4.635391 23 H 1.108827 5.784658 2.859316 4.180346 5.286985 24 H 2.172940 4.200425 3.855076 3.916896 3.782077 11 12 13 14 15 11 C 0.000000 12 H 2.892250 0.000000 13 H 4.138430 2.484193 0.000000 14 C 1.449280 4.321238 5.221477 0.000000 15 C 2.449375 5.063224 5.506270 1.358323 0.000000 16 H 1.092893 2.856175 4.677278 2.145738 3.232534 17 H 2.175250 5.004362 6.108878 1.089402 2.130835 18 H 3.437850 6.140056 6.547644 2.130832 1.089404 19 H 2.132616 2.805857 2.566965 2.830864 3.194637 20 H 3.030202 4.018124 3.196552 3.195070 2.831152 21 H 3.781499 3.917042 3.855064 4.351367 3.962192 22 H 5.286469 4.179500 2.860102 6.115181 5.859898 23 H 4.635497 2.435248 1.763452 5.860023 6.115447 24 H 2.731831 1.768804 3.081846 3.962507 4.351879 16 17 18 19 20 16 H 0.000000 17 H 2.519641 0.000000 18 H 4.119830 2.468963 0.000000 19 H 3.072639 3.694206 4.198957 0.000000 20 H 4.048111 4.199463 3.694486 1.614109 0.000000 21 H 4.199569 5.396506 4.820943 3.624103 3.047458 22 H 5.783610 7.178948 6.780909 4.187470 3.728062 23 H 4.875493 6.780973 7.179244 3.727743 4.186541 24 H 2.717985 4.821213 5.397098 3.047547 3.623829 21 22 23 24 21 H 0.000000 22 H 2.483820 0.000000 23 H 3.397135 2.251250 0.000000 24 H 2.382651 3.395422 2.484387 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3556141 1.1016621 0.8032279 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.0482393825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000111 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.776416136846E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.01D-02 Max=8.11D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.42D-03 Max=2.63D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.53D-04 Max=4.37D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=5.29D-05 Max=7.54D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.20D-05 Max=1.23D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.71D-06 Max=3.35D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=5.56D-07 Max=7.56D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 62 RMS=1.16D-07 Max=1.35D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 14 RMS=1.74D-08 Max=1.95D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=2.47D-09 Max=2.07D-08 NDo= 75 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 -0.001481629 -0.000063336 0.000591440 2 6 0.001275314 -0.005318511 0.000386215 3 6 -0.000854800 -0.020849449 0.002938249 4 6 -0.000858194 0.020851962 0.002935733 5 6 0.001273791 0.005317301 0.000385199 6 6 -0.001483585 0.000062995 0.000590931 7 1 -0.000160904 0.001744078 -0.001948096 8 1 -0.000064755 0.000045711 0.000061899 9 1 0.000879648 -0.000325040 -0.000639797 10 6 0.001553011 -0.000761573 -0.005879411 11 6 0.001553520 0.000759630 -0.005877586 12 1 0.000879883 0.000324943 -0.000639501 13 1 -0.000065322 -0.000045559 0.000061847 14 6 -0.000984658 -0.001185117 0.003090878 15 6 -0.000984802 0.001185270 0.003091016 16 1 -0.000160417 -0.001744559 -0.001947065 17 1 0.000258579 0.000235088 0.001590370 18 1 0.000258663 -0.000234391 0.001590421 19 1 -0.000110371 -0.000243662 -0.000459284 20 1 -0.000110704 0.000244240 -0.000459713 21 1 -0.000249513 0.000116225 0.000201469 22 1 -0.000056568 0.000093832 0.000066696 23 1 -0.000056520 -0.000093860 0.000066904 24 1 -0.000249667 -0.000116217 0.000201186 ------------------------------------------------------------------- Cartesian Forces: Max 0.020851962 RMS 0.003863720 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 = 0.000001748 at pt 45 Maximum DWI gradient std dev = 0.004428187 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 = 0.18252 NET REACTION COORDINATE UP TO THIS POINT = 1.09509 # 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 2.423841 -0.770902 0.181406 2 6 0 1.186164 -1.467792 -0.403126 3 6 0 -0.085788 -1.159467 0.325733 4 6 0 -0.085999 1.159603 0.325554 5 6 0 1.186219 1.467895 -0.402855 6 6 0 2.423563 0.770883 0.182242 7 1 0 -1.415717 -2.136323 -1.013580 8 1 0 2.574828 -1.125702 1.220685 9 1 0 1.354390 -2.566293 -0.396101 10 6 0 -1.307205 -1.435771 -0.181637 11 6 0 -1.307302 1.435646 -0.182215 12 1 0 1.354496 2.566386 -0.395688 13 1 0 2.573320 1.124652 1.222051 14 6 0 -2.510110 0.678244 0.118492 15 6 0 -2.510043 -0.678331 0.118841 16 1 0 -1.415723 2.135867 -1.014436 17 1 0 -3.442245 1.236537 0.195628 18 1 0 -3.442127 -1.236670 0.196292 19 1 0 0.029429 0.806157 1.355516 20 1 0 0.029986 -0.805769 1.355558 21 1 0 1.080387 -1.190319 -1.473425 22 1 0 3.311575 -1.124259 -0.381500 23 1 0 3.311774 1.125144 -0.379339 24 1 0 1.080883 1.190487 -1.473206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535962 0.000000 3 C 2.543630 1.498052 0.000000 4 C 3.169689 3.008750 2.319069 0.000000 5 C 2.623982 2.935687 3.008633 1.498054 0.000000 6 C 1.541786 2.624020 3.169177 2.543530 1.535964 7 H 4.246713 2.754881 2.125257 3.797967 4.487030 8 H 1.108504 2.163833 2.807304 3.619927 3.360187 9 H 2.168102 1.111330 2.138765 4.059286 4.037697 10 C 3.807172 2.503392 1.351158 2.912825 3.833716 11 C 4.350001 3.833553 2.912854 1.351152 2.503472 12 H 3.551623 4.037695 4.059168 2.138751 1.111329 13 H 2.167582 3.359489 3.618209 2.806582 2.163835 14 C 5.142748 4.305809 3.049174 2.480100 3.815521 15 C 4.935150 3.815448 2.480183 3.049052 4.305904 16 H 4.962015 4.486632 3.797894 2.125284 2.755054 17 H 6.200079 5.393892 4.125962 3.359641 4.672729 18 H 5.884450 4.672664 3.359721 4.125824 5.394000 19 H 3.098203 3.098661 2.222027 1.095020 2.206338 20 H 2.666532 2.206353 1.095009 2.221947 3.098135 21 H 2.172382 1.110729 2.144268 3.181024 2.867651 22 H 1.108961 2.153104 3.470374 4.154450 3.352141 23 H 2.167452 3.352924 4.154516 3.470291 2.153140 24 H 2.896260 2.867508 3.181130 2.144319 1.110721 6 7 8 9 10 6 C 0.000000 7 H 4.962047 0.000000 8 H 2.167551 4.683774 0.000000 9 H 3.551669 2.870478 2.485712 0.000000 10 C 4.349755 1.093013 4.139182 2.899684 0.000000 11 C 3.807111 3.669044 4.857938 4.811015 2.871417 12 H 2.168119 5.492845 4.211102 5.132679 4.811209 13 H 1.108504 5.616441 2.250355 4.210377 4.856396 14 C 4.934955 3.225069 5.506872 5.072098 2.450737 15 C 5.142443 2.146082 5.222079 4.331675 1.452866 16 H 4.246803 4.272190 5.617658 5.492373 3.669049 17 H 5.884278 4.116453 6.544928 6.149745 3.441214 18 H 6.199741 2.525768 6.104542 5.012524 2.177237 19 H 2.666401 4.044657 3.198329 4.024562 3.029137 20 H 3.097050 3.077864 2.568417 2.814569 2.132593 21 H 2.896838 2.708674 3.081518 1.768900 2.725722 22 H 2.167472 4.875560 1.763462 2.431100 4.633586 23 H 1.108960 5.778287 2.858229 4.178318 5.285105 24 H 2.172410 4.184726 3.854043 3.917698 3.777347 11 12 13 14 15 11 C 0.000000 12 H 2.899882 0.000000 13 H 4.138587 2.486203 0.000000 14 C 1.452870 4.331818 5.220956 0.000000 15 C 2.450739 5.072238 5.505306 1.356575 0.000000 16 H 1.093003 2.870942 4.683683 2.146130 3.225145 17 H 2.177244 5.012672 6.103530 1.089274 2.131107 18 H 3.441224 6.149900 6.543212 2.131104 1.089276 19 H 2.132539 2.814413 2.567222 2.827693 3.190923 20 H 3.029361 4.024006 3.195762 3.191350 2.827978 21 H 3.776768 3.917842 3.854027 4.349413 3.960888 22 H 5.284586 4.177466 2.859020 6.114820 5.860071 23 H 4.633695 2.430716 1.763452 5.860195 6.115085 24 H 2.725837 1.768900 3.081576 3.961202 4.349925 16 17 18 19 20 16 H 0.000000 17 H 2.525835 0.000000 18 H 4.116574 2.473208 0.000000 19 H 3.077867 3.685524 4.191497 0.000000 20 H 4.044771 4.191997 3.685803 1.611926 0.000000 21 H 4.183868 5.397182 4.821124 3.618471 3.042099 22 H 5.777228 7.177779 6.779304 4.185237 3.726612 23 H 4.875872 6.779363 7.178070 3.726293 4.184307 24 H 2.708736 4.821391 5.397771 3.042191 3.618194 21 22 23 24 21 H 0.000000 22 H 2.484926 0.000000 23 H 3.396687 2.249404 0.000000 24 H 2.380807 3.394975 2.485496 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3421268 1.1015116 0.8019644 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.8782387777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000109 0.000000 -0.000235 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.757835972867E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.00D-02 Max=8.12D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.34D-03 Max=2.45D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.35D-04 Max=4.07D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=4.85D-05 Max=6.90D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.11D-05 Max=1.16D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.49D-06 Max=2.95D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=5.00D-07 Max=6.67D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 62 RMS=1.01D-07 Max=1.14D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.42D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=1.30D-08 NDo= 75 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 -0.001641822 -0.000101526 0.000663134 2 6 0.001236269 -0.005535154 0.000394519 3 6 -0.000808050 -0.019180145 0.002652816 4 6 -0.000811032 0.019182590 0.002650513 5 6 0.001234799 0.005534080 0.000393322 6 6 -0.001643970 0.000101215 0.000662717 7 1 -0.000150445 0.001624793 -0.001796675 8 1 -0.000086428 0.000050811 0.000071716 9 1 0.000849857 -0.000330245 -0.000612413 10 6 0.001166085 -0.000492215 -0.006167094 11 6 0.001166720 0.000490047 -0.006164865 12 1 0.000850103 0.000330152 -0.000612181 13 1 -0.000087082 -0.000050660 0.000071665 14 6 -0.000407027 -0.000851335 0.003307192 15 6 -0.000407022 0.000851680 0.003307282 16 1 -0.000149994 -0.001625254 -0.001795721 17 1 0.000279983 0.000194785 0.001555117 18 1 0.000280067 -0.000194115 0.001555151 19 1 -0.000135758 0.000053657 -0.000352184 20 1 -0.000136078 -0.000053109 -0.000352495 21 1 -0.000240195 0.000074128 0.000199565 22 1 -0.000059337 0.000101387 0.000084680 23 1 -0.000059286 -0.000101410 0.000084952 24 1 -0.000240357 -0.000074155 0.000199287 ------------------------------------------------------------------- Cartesian Forces: Max 0.019182590 RMS 0.003622610 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 = 0.000001140 at pt 45 Maximum DWI gradient std dev = 0.003811751 at pt 71 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 = 0.18253 NET REACTION COORDINATE UP TO THIS POINT = 1.27762 # 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 2.422382 -0.771001 0.181999 2 6 0 1.187173 -1.472513 -0.402785 3 6 0 -0.086486 -1.174978 0.327805 4 6 0 -0.086700 1.175116 0.327624 5 6 0 1.187228 1.472615 -0.402516 6 6 0 2.422102 0.770982 0.182836 7 1 0 -1.417246 -2.120954 -1.031522 8 1 0 2.573834 -1.125167 1.221463 9 1 0 1.362719 -2.569788 -0.402014 10 6 0 -1.306279 -1.436050 -0.186894 11 6 0 -1.306375 1.435924 -0.187470 12 1 0 1.362827 2.569881 -0.401599 13 1 0 2.572319 1.124119 1.222828 14 6 0 -2.510232 0.677559 0.121383 15 6 0 -2.510166 -0.677645 0.121732 16 1 0 -1.417248 2.120493 -1.032369 17 1 0 -3.439543 1.238440 0.211129 18 1 0 -3.439424 -1.238567 0.211793 19 1 0 0.027985 0.807685 1.352640 20 1 0 0.028539 -0.807291 1.352681 21 1 0 1.078062 -1.189819 -1.471539 22 1 0 3.310960 -1.123214 -0.380553 23 1 0 3.311160 1.124099 -0.378389 24 1 0 1.078556 1.189987 -1.471323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536174 0.000000 3 C 2.545364 1.498165 0.000000 4 C 3.178690 3.027571 2.350094 0.000000 5 C 2.626990 2.945127 3.027452 1.498166 0.000000 6 C 1.541984 2.627027 3.178175 2.545265 1.536177 7 H 4.247087 2.756590 2.124515 3.805484 4.482485 8 H 1.108538 2.163714 2.806850 3.628869 3.362805 9 H 2.167854 1.111229 2.139703 4.081359 4.046211 10 C 3.805428 2.503047 1.349432 2.927506 3.837239 11 C 4.348638 3.837075 2.927533 1.349426 2.503127 12 H 3.553131 4.046208 4.081239 2.139688 1.111229 13 H 2.167323 3.362104 3.627142 2.806131 2.163716 14 C 5.141272 4.309103 3.057621 2.482661 3.818088 15 C 4.933799 3.818016 2.482746 3.057499 4.309196 16 H 4.957639 4.482084 3.805408 2.124542 2.756765 17 H 6.196843 5.397468 4.132939 3.355464 4.673158 18 H 5.880499 4.673097 3.355546 4.132800 5.397572 19 H 3.097707 3.102343 2.234803 1.094904 2.206025 20 H 2.665013 2.206040 1.094894 2.234717 3.101813 21 H 2.171818 1.110881 2.143370 3.191642 2.871112 22 H 1.109094 2.152435 3.470893 4.162683 3.353960 23 H 2.166879 3.354744 4.162747 3.470808 2.152471 24 H 2.895655 2.870971 3.191746 2.143421 1.110872 6 7 8 9 10 6 C 0.000000 7 H 4.957677 0.000000 8 H 2.167292 4.690016 0.000000 9 H 3.553181 2.885470 2.487852 0.000000 10 C 4.348393 1.093071 4.139491 2.907780 0.000000 11 C 3.805367 3.657335 4.858014 4.818280 2.871974 12 H 2.167871 5.489039 4.213579 5.139669 4.818476 13 H 1.108537 5.615089 2.249287 4.212861 4.856470 14 C 4.933602 3.217993 5.505245 5.081235 2.451913 15 C 5.140965 2.146533 5.220798 4.342090 1.455943 16 H 4.247177 4.241447 5.616298 5.488561 3.657341 17 H 5.880323 4.113319 6.539733 6.159567 3.444145 18 H 6.196500 2.532517 6.098488 5.020905 2.179050 19 H 2.664880 4.043495 3.199135 4.033317 3.030639 20 H 3.096551 3.082276 2.568421 2.822301 2.132455 21 H 2.896229 2.699480 3.081197 1.768963 2.719563 22 H 2.166900 4.875980 1.763467 2.426661 4.631875 23 H 1.109093 5.771895 2.856987 4.176336 5.283159 24 H 2.171848 4.169506 3.853167 3.919194 3.772700 11 12 13 14 15 11 C 0.000000 12 H 2.907980 0.000000 13 H 4.138892 2.488345 0.000000 14 C 1.455947 4.342233 5.219667 0.000000 15 C 2.451916 5.081376 5.503673 1.355204 0.000000 16 H 1.093060 2.885938 4.689917 2.146582 3.218073 17 H 2.179056 5.021049 6.097465 1.089156 2.131459 18 H 3.444156 6.159719 6.538006 2.131457 1.089158 19 H 2.132403 2.822143 2.567219 2.824089 3.188033 20 H 3.030854 4.032755 3.196564 3.188453 2.824370 21 H 3.772121 3.919338 3.853146 4.347454 3.959319 22 H 5.282637 4.175478 2.857784 6.114000 5.859721 23 H 4.631988 2.426278 1.763457 5.859844 6.114265 24 H 2.719679 1.768962 3.081253 3.959633 4.347964 16 17 18 19 20 16 H 0.000000 17 H 2.532584 0.000000 18 H 4.113443 2.477007 0.000000 19 H 3.082277 3.675915 4.184687 0.000000 20 H 4.043597 4.185182 3.676192 1.614976 0.000000 21 H 4.168646 5.397830 4.821168 3.615062 3.037111 22 H 5.770827 7.176126 6.777305 4.184525 3.725345 23 H 4.876303 6.777359 7.176411 3.725025 4.183595 24 H 2.699548 4.821432 5.398415 3.037206 3.614782 21 22 23 24 21 H 0.000000 22 H 2.486066 0.000000 23 H 3.396457 2.247314 0.000000 24 H 2.379806 3.394747 2.486638 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3283418 1.1015089 0.8007602 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.7046560700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000106 0.000000 -0.000184 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.740570360861E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.93D-03 Max=8.13D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.27D-03 Max=2.28D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.20D-04 Max=3.79D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=4.49D-05 Max=6.32D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=1.04D-05 Max=1.10D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.28D-06 Max=2.59D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-07 Max=5.92D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 58 RMS=8.99D-08 Max=9.85D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.11D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.76D-09 Max=1.35D-08 NDo= 75 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 -0.001786010 -0.000134954 0.000729238 2 6 0.001131640 -0.005559615 0.000400399 3 6 -0.000797193 -0.017218468 0.002229612 4 6 -0.000799664 0.017220772 0.002227574 5 6 0.001130252 0.005558655 0.000399008 6 6 -0.001788315 0.000134702 0.000728930 7 1 -0.000131745 0.001495484 -0.001630129 8 1 -0.000109711 0.000054388 0.000080817 9 1 0.000787856 -0.000327181 -0.000551571 10 6 0.000918728 -0.000215401 -0.006241384 11 6 0.000919462 0.000213126 -0.006238802 12 1 0.000788088 0.000327088 -0.000551421 13 1 -0.000110446 -0.000054244 0.000080770 14 6 0.000123598 -0.000610781 0.003454872 15 6 0.000123679 0.000611285 0.003454838 16 1 -0.000131332 -0.001495936 -0.001629244 17 1 0.000301761 0.000157667 0.001495561 18 1 0.000301853 -0.000157027 0.001495576 19 1 -0.000154964 0.000282051 -0.000257333 20 1 -0.000155272 -0.000281537 -0.000257561 21 1 -0.000217677 0.000019242 0.000187855 22 1 -0.000063396 0.000104221 0.000102235 23 1 -0.000063346 -0.000104232 0.000102570 24 1 -0.000217846 -0.000019306 0.000187590 ------------------------------------------------------------------- Cartesian Forces: Max 0.017220772 RMS 0.003328975 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 = 0.000000742 at pt 45 Maximum DWI gradient std dev = 0.003520967 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 = 0.18253 NET REACTION COORDINATE UP TO THIS POINT = 1.46014 # 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 2.420660 -0.771137 0.182708 2 6 0 1.188159 -1.477621 -0.402410 3 6 0 -0.087231 -1.190041 0.329650 4 6 0 -0.087446 1.190181 0.329467 5 6 0 1.188212 1.477722 -0.402142 6 6 0 2.420378 0.771118 0.183544 7 1 0 -1.418688 -2.105557 -1.049273 8 1 0 2.572483 -1.124551 1.222412 9 1 0 1.371021 -2.573543 -0.407658 10 6 0 -1.305462 -1.436104 -0.192636 11 6 0 -1.305557 1.435976 -0.193210 12 1 0 1.371132 2.573635 -0.407242 13 1 0 2.570960 1.123505 1.223776 14 6 0 -2.509899 0.677009 0.124651 15 6 0 -2.509832 -0.677095 0.125000 16 1 0 -1.418685 2.105091 -1.050111 17 1 0 -3.436367 1.240153 0.227338 18 1 0 -3.436247 -1.240272 0.228002 19 1 0 0.026223 0.811536 1.350362 20 1 0 0.026773 -0.811137 1.350401 21 1 0 1.075828 -1.189931 -1.469652 22 1 0 3.310238 -1.122064 -0.379328 23 1 0 3.310438 1.122949 -0.377159 24 1 0 1.076320 1.190098 -1.469438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536405 0.000000 3 C 2.546878 1.498410 0.000000 4 C 3.187303 3.046306 2.380222 0.000000 5 C 2.630275 2.955344 3.046184 1.498411 0.000000 6 C 1.542255 2.630310 3.186784 2.546780 1.536408 7 H 4.247240 2.758330 2.124236 3.812482 4.478236 8 H 1.108574 2.163575 2.806313 3.637384 3.365592 9 H 2.167705 1.111086 2.141074 4.103181 4.055392 10 C 3.803557 2.502773 1.348116 2.941688 3.840923 11 C 4.347109 3.840759 2.941712 1.348110 2.502854 12 H 3.554863 4.055389 4.103058 2.141059 1.111085 13 H 2.167044 3.364889 3.635648 2.805594 2.163578 14 C 5.139154 4.312291 3.065489 2.484668 3.820298 15 C 4.931727 3.820228 2.484752 3.065369 4.312384 16 H 4.953090 4.477832 3.812401 2.124263 2.758508 17 H 6.192902 5.400844 4.139206 3.350851 4.673266 18 H 5.875840 4.673209 3.350935 4.139066 5.400944 19 H 3.098644 3.108464 2.249675 1.094770 2.205741 20 H 2.663794 2.205757 1.094760 2.249583 3.107929 21 H 2.171233 1.111031 2.142473 3.202338 2.875514 22 H 1.109226 2.151784 3.471320 4.170506 3.355950 23 H 2.166268 3.356735 4.170570 3.471232 2.151820 24 H 2.895389 2.875375 3.202441 2.142524 1.111022 6 7 8 9 10 6 C 0.000000 7 H 4.953133 0.000000 8 H 2.167013 4.695995 0.000000 9 H 3.554916 2.900544 2.490024 0.000000 10 C 4.346863 1.093076 4.139792 2.916086 0.000000 11 C 3.803494 3.645285 4.857930 4.825588 2.872081 12 H 2.167721 5.485448 4.216112 5.147178 4.825787 13 H 1.108573 5.613456 2.248057 4.215400 4.856384 14 C 4.931527 3.211155 5.502846 5.090283 2.452873 15 C 5.138844 2.147095 5.218665 4.352156 1.458594 16 H 4.247328 4.210648 5.614657 5.484963 3.645291 17 H 5.875659 4.110297 6.533627 6.169155 3.446663 18 H 6.192554 2.539822 6.091558 5.029065 2.180718 19 H 2.663658 4.044188 3.201288 4.044487 3.034158 20 H 3.097487 3.085987 2.568122 2.829108 2.132228 21 H 2.895960 2.690297 3.080821 1.768997 2.713285 22 H 2.166290 4.876354 1.763479 2.422428 4.630136 23 H 1.109225 5.765381 2.855602 4.174485 5.281035 24 H 2.171264 4.154870 3.852552 3.921635 3.768295 11 12 13 14 15 11 C 0.000000 12 H 2.916289 0.000000 13 H 4.139187 2.490519 0.000000 14 C 1.458597 4.352298 5.217525 0.000000 15 C 2.452878 5.090424 5.501266 1.354104 0.000000 16 H 1.093066 2.901016 4.695886 2.147145 3.211238 17 H 2.180724 5.029206 6.090523 1.089045 2.131849 18 H 3.446674 6.169304 6.531887 2.131846 1.089046 19 H 2.132177 2.828948 2.566911 2.819997 3.185768 20 H 3.034362 4.043920 3.198712 3.186181 2.820274 21 H 3.767717 3.921779 3.852526 4.345654 3.957635 22 H 5.280509 4.173620 2.856406 6.112663 5.858802 23 H 4.630252 2.422045 1.763469 5.858925 6.112926 24 H 2.713403 1.768997 3.080874 3.957948 4.346163 16 17 18 19 20 16 H 0.000000 17 H 2.539889 0.000000 18 H 4.110424 2.480425 0.000000 19 H 3.085987 3.665300 4.178314 0.000000 20 H 4.044279 4.178804 3.665576 1.622673 0.000000 21 H 4.154008 5.398610 4.821139 3.613865 3.032606 22 H 5.764303 7.173896 6.774797 4.185139 3.724215 23 H 4.876686 6.774845 7.174175 3.723892 4.184209 24 H 2.690372 4.821400 5.399191 3.032703 3.613583 21 22 23 24 21 H 0.000000 22 H 2.487167 0.000000 23 H 3.396533 2.245014 0.000000 24 H 2.380029 3.394822 2.487743 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3144231 1.1016987 0.7996535 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.5324087630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000102 0.000000 -0.000128 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724781183828E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0021 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.87D-03 Max=8.14D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.21D-03 Max=2.13D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=2.08D-04 Max=3.54D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=4.19D-05 Max=5.78D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=9.73D-06 Max=1.05D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=2.10D-06 Max=2.27D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=4.10D-07 Max=5.25D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 54 RMS=8.07D-08 Max=8.63D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=9.77D-08 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=8.31D-09 NDo= 75 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 -0.001909731 -0.000158816 0.000789664 2 6 0.000986955 -0.005421086 0.000398431 3 6 -0.000793662 -0.015134630 0.001727207 4 6 -0.000795596 0.015136758 0.001725478 5 6 0.000985657 0.005420215 0.000396841 6 6 -0.001912156 0.000158648 0.000789488 7 1 -0.000108713 0.001366799 -0.001461496 8 1 -0.000133633 0.000056492 0.000089059 9 1 0.000705271 -0.000318251 -0.000465338 10 6 0.000771137 0.000051087 -0.006143095 11 6 0.000771984 -0.000053403 -0.006140224 12 1 0.000705474 0.000318158 -0.000465278 13 1 -0.000134439 -0.000056360 0.000089020 14 6 0.000582435 -0.000439869 0.003537696 15 6 0.000582568 0.000440503 0.003537481 16 1 -0.000108338 -0.001367229 -0.001460684 17 1 0.000322567 0.000126120 0.001420758 18 1 0.000322656 -0.000125518 0.001420749 19 1 -0.000166905 0.000443767 -0.000179149 20 1 -0.000167194 -0.000443284 -0.000179301 21 1 -0.000184730 -0.000043872 0.000167369 22 1 -0.000068377 0.000102816 0.000118896 23 1 -0.000068329 -0.000102808 0.000119299 24 1 -0.000184900 0.000043764 0.000167128 ------------------------------------------------------------------- Cartesian Forces: Max 0.015136758 RMS 0.003010305 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 = 0.000000473 at pt 45 Maximum DWI gradient std dev = 0.003477776 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 = 0.18252 NET REACTION COORDINATE UP TO THIS POINT = 1.64266 # 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 2.418637 -0.771305 0.183552 2 6 0 1.189091 -1.483069 -0.402003 3 6 0 -0.088034 -1.204560 0.331167 4 6 0 -0.088251 1.204702 0.330982 5 6 0 1.189143 1.483169 -0.401737 6 6 0 2.418353 0.771286 0.184388 7 1 0 -1.419997 -2.090029 -1.066894 8 1 0 2.570696 -1.123852 1.223558 9 1 0 1.379135 -2.577557 -0.412745 10 6 0 -1.304687 -1.435902 -0.198829 11 6 0 -1.304781 1.435771 -0.199399 12 1 0 1.379248 2.577648 -0.412329 13 1 0 2.569162 1.122806 1.224923 14 6 0 -2.509097 0.676557 0.128325 15 6 0 -2.509030 -0.676643 0.128673 16 1 0 -1.419990 2.089557 -1.067723 17 1 0 -3.432635 1.241715 0.244319 18 1 0 -3.432514 -1.241828 0.244983 19 1 0 0.024163 0.817443 1.348615 20 1 0 0.024710 -0.817038 1.348652 21 1 0 1.073807 -1.190856 -1.467847 22 1 0 3.309377 -1.120830 -0.377773 23 1 0 3.309577 1.121715 -0.375599 24 1 0 1.074297 1.191021 -1.467636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536641 0.000000 3 C 2.548117 1.498717 0.000000 4 C 3.195439 3.064797 2.409262 0.000000 5 C 2.633794 2.966238 3.064673 1.498718 0.000000 6 C 1.542591 2.633829 3.194916 2.548019 1.536645 7 H 4.247089 2.760040 2.124325 3.818751 4.474125 8 H 1.108614 2.163404 2.805659 3.645388 3.368506 9 H 2.167645 1.110917 2.142688 4.124541 4.065184 10 C 3.801453 2.502485 1.347092 2.955199 3.844650 11 C 4.345306 3.844486 2.955220 1.347087 2.502568 12 H 3.556809 4.065180 4.124415 2.142672 1.110917 13 H 2.166741 3.367799 3.643642 2.804939 2.163408 14 C 5.136333 4.315302 3.072669 2.486062 3.822116 15 C 4.928882 3.822047 2.486146 3.072549 4.315392 16 H 4.948260 4.473717 3.818665 2.124352 2.760221 17 H 6.188160 5.403937 4.144654 3.345711 4.672956 18 H 5.870361 4.672903 3.345797 4.144514 5.404032 19 H 3.100806 3.116742 2.266338 1.094616 2.205471 20 H 2.662788 2.205488 1.094606 2.266240 3.116203 21 H 2.170648 1.111172 2.141614 3.213233 2.881025 22 H 1.109356 2.151143 3.471600 4.177836 3.358091 23 H 2.165629 3.358878 4.177899 3.471510 2.151180 24 H 2.895582 2.880887 3.213334 2.141666 1.111163 6 7 8 9 10 6 C 0.000000 7 H 4.948309 0.000000 8 H 2.166709 4.701628 0.000000 9 H 3.556865 2.915602 2.492101 0.000000 10 C 4.345061 1.093031 4.139946 2.924386 0.000000 11 C 3.801389 3.632780 4.857551 4.832776 2.871673 12 H 2.167661 5.481919 4.218622 5.155205 4.832977 13 H 1.108613 5.611428 2.246659 4.217916 4.856002 14 C 4.928679 3.204479 5.499573 5.099055 2.453592 15 C 5.136020 2.147798 5.215591 4.361701 1.460882 16 H 4.247175 4.179586 5.612623 5.481428 3.632786 17 H 5.870175 4.107373 6.526469 6.178325 3.448793 18 H 6.187805 2.547683 6.083589 5.036739 2.182265 19 H 2.662649 4.046440 3.204543 4.057631 3.039406 20 H 3.099647 3.089102 2.567456 2.834857 2.131897 21 H 2.896150 2.681107 3.080394 1.769013 2.706970 22 H 2.165652 4.876599 1.763497 2.418494 4.628269 23 H 1.109355 5.758652 2.854089 4.172842 5.278644 24 H 2.170679 4.140940 3.852321 3.925290 3.764327 11 12 13 14 15 11 C 0.000000 12 H 2.924591 0.000000 13 H 4.139333 2.492599 0.000000 14 C 1.460885 4.361844 5.214440 0.000000 15 C 2.453597 5.099196 5.497983 1.353200 0.000000 16 H 1.093021 2.916077 4.701506 2.147848 3.204564 17 H 2.182271 5.036876 6.082540 1.088935 2.132256 18 H 3.448805 6.178471 6.524714 2.132254 1.088937 19 H 2.131847 2.834696 2.566236 2.815380 3.183963 20 H 3.039598 4.057058 3.201959 3.184368 2.815652 21 H 3.763750 3.925434 3.852289 4.344214 3.956010 22 H 5.278113 4.171969 2.854900 6.110759 5.857273 23 H 4.628389 2.418111 1.763487 5.857395 6.111021 24 H 2.707091 1.769012 3.080446 3.956321 4.344721 16 17 18 19 20 16 H 0.000000 17 H 2.547750 0.000000 18 H 4.107502 2.483543 0.000000 19 H 3.089100 3.653618 4.172195 0.000000 20 H 4.046519 4.172679 3.653892 1.634481 0.000000 21 H 4.140076 5.399716 4.821132 3.614897 3.028698 22 H 5.757562 7.171007 6.771673 4.186878 3.723154 23 H 4.876942 6.771715 7.171280 3.722828 4.185948 24 H 2.681187 4.821389 5.400292 3.028798 3.614611 21 22 23 24 21 H 0.000000 22 H 2.488159 0.000000 23 H 3.397008 2.242546 0.000000 24 H 2.381877 3.395296 2.488740 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3005294 1.1021188 0.7986791 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.3659971400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000098 0.000000 -0.000066 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.710525095757E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.81D-03 Max=8.14D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.16D-03 Max=2.00D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.97D-04 Max=3.31D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.95D-05 Max=5.30D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=9.18D-06 Max=9.96D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.94D-06 Max=2.00D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=3.75D-07 Max=4.68D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 50 RMS=7.35D-08 Max=7.69D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 2 RMS=1.15D-08 Max=8.79D-08 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.07D-08 NDo= 75 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 -0.002005770 -0.000170213 0.000843569 2 6 0.000827490 -0.005153717 0.000383487 3 6 -0.000780655 -0.013047600 0.001196374 4 6 -0.000782057 0.013049531 0.001194962 5 6 0.000826291 0.005152899 0.000381716 6 6 -0.002008284 0.000170151 0.000843557 7 1 -0.000084813 0.001244163 -0.001297855 8 1 -0.000157044 0.000057267 0.000096313 9 1 0.000612856 -0.000305267 -0.000363268 10 6 0.000684966 0.000296967 -0.005911984 11 6 0.000685912 -0.000299258 -0.005908913 12 1 0.000613019 0.000305171 -0.000363301 13 1 -0.000157913 -0.000057153 0.000096286 14 6 0.000953969 -0.000318228 0.003560567 15 6 0.000954117 0.000318963 0.003560139 16 1 -0.000084474 -0.001244569 -0.001297111 17 1 0.000340653 0.000100572 0.001336493 18 1 0.000340734 -0.000100008 0.001336454 19 1 -0.000171478 0.000547926 -0.000118107 20 1 -0.000171743 -0.000547471 -0.000118203 21 1 -0.000144548 -0.000109959 0.000139836 22 1 -0.000073279 0.000098070 0.000134446 23 1 -0.000073236 -0.000098037 0.000134917 24 1 -0.000144713 0.000109803 0.000139624 ------------------------------------------------------------------- Cartesian Forces: Max 0.013049531 RMS 0.002686691 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 = 0.000000286 at pt 33 Maximum DWI gradient std dev = 0.003624462 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 = 0.18252 NET REACTION COORDINATE UP TO THIS POINT = 1.82518 # 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 2.416283 -0.771498 0.184555 2 6 0 1.189951 -1.488800 -0.401576 3 6 0 -0.088897 -1.218431 0.332265 4 6 0 -0.089115 1.218576 0.332079 5 6 0 1.190002 1.488899 -0.401312 6 6 0 2.415996 0.771479 0.185391 7 1 0 -1.421148 -2.074269 -1.084427 8 1 0 2.568385 -1.123066 1.224935 9 1 0 1.386928 -2.581830 -0.416984 10 6 0 -1.303909 -1.435408 -0.205436 11 6 0 -1.304003 1.435275 -0.206004 12 1 0 1.387043 2.581919 -0.416569 13 1 0 2.566839 1.122022 1.226299 14 6 0 -2.507823 0.676176 0.132429 15 6 0 -2.507756 -0.676261 0.132777 16 1 0 -1.421136 2.073791 -1.085246 17 1 0 -3.428276 1.243171 0.262127 18 1 0 -3.428154 -1.243276 0.262790 19 1 0 0.021837 0.825165 1.347326 20 1 0 0.022380 -0.824754 1.347362 21 1 0 1.072128 -1.192792 -1.466222 22 1 0 3.308356 -1.119532 -0.375830 23 1 0 3.308557 1.120418 -0.373649 24 1 0 1.072616 1.192954 -1.466014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536867 0.000000 3 C 2.549018 1.499025 0.000000 4 C 3.202995 3.082879 2.437007 0.000000 5 C 2.637499 2.977699 3.082751 1.499026 0.000000 6 C 1.542977 2.637532 3.202468 2.548920 1.536871 7 H 4.246576 2.761684 2.124704 3.824085 4.470002 8 H 1.108659 2.163187 2.804835 3.652778 3.371495 9 H 2.167653 1.110744 2.144362 4.145224 4.075519 10 C 3.799040 2.502132 1.346275 2.967874 3.848316 11 C 4.343145 3.848151 2.967890 1.346270 2.502215 12 H 3.558945 4.075515 4.145095 2.144347 1.110743 13 H 2.166406 3.370784 3.651021 2.804112 2.163191 14 C 5.132767 4.318080 3.079071 2.486806 3.823520 15 C 4.925232 3.823453 2.486890 3.078953 4.318169 16 H 4.943061 4.469590 3.823994 2.124731 2.761867 17 H 6.182538 5.406680 4.149200 3.339984 4.672154 18 H 5.863969 4.672104 3.340072 4.149059 5.406771 19 H 3.103988 3.126912 2.284491 1.094444 2.205195 20 H 2.661903 2.205212 1.094434 2.284387 3.126370 21 H 2.170094 1.111294 2.140839 3.224448 2.887801 22 H 1.109483 2.150502 3.471672 4.184578 3.360355 23 H 2.164969 3.361144 4.184642 3.471579 2.150539 24 H 2.896359 2.887663 3.224546 2.140891 1.111285 6 7 8 9 10 6 C 0.000000 7 H 4.943116 0.000000 8 H 2.166374 4.706837 0.000000 9 H 3.559005 2.930595 2.493938 0.000000 10 C 4.342901 1.092938 4.139829 2.932514 0.000000 11 C 3.798974 3.619703 4.856756 4.839705 2.870683 12 H 2.167670 5.478326 4.221021 5.163748 4.839909 13 H 1.108658 5.608901 2.245089 4.220318 4.855204 14 C 4.925026 3.197898 5.495337 5.107401 2.454048 15 C 5.132451 2.148657 5.211492 4.370582 1.462853 16 H 4.246659 4.148060 5.610090 5.477828 3.619708 17 H 5.863778 4.104532 6.518130 6.186922 3.450556 18 H 6.182177 2.556094 6.074426 5.043692 2.183704 19 H 2.661760 4.049981 3.208659 4.072330 3.046123 20 H 3.102826 3.091708 2.566343 2.839405 2.131461 21 H 2.896924 2.671927 3.079931 1.769018 2.700740 22 H 2.164994 4.876663 1.763524 2.414931 4.626208 23 H 1.109482 5.751638 2.852463 4.171472 5.275925 24 H 2.170127 4.127858 3.852594 3.930426 3.761013 11 12 13 14 15 11 C 0.000000 12 H 2.932722 0.000000 13 H 4.139207 2.494440 0.000000 14 C 1.462857 4.370725 5.210329 0.000000 15 C 2.454054 5.107541 5.493735 1.352438 0.000000 16 H 1.092927 2.931074 4.706703 2.148708 3.197985 17 H 2.183709 5.043825 6.073360 1.088824 2.132676 18 H 3.450568 6.187064 6.516358 2.132674 1.088825 19 H 2.131412 2.839242 2.565113 2.810223 3.182491 20 H 3.046304 4.071753 3.206067 3.182889 2.810490 21 H 3.760436 3.930570 3.852557 4.343360 3.954639 22 H 5.275389 4.170593 2.853284 6.108259 5.855111 23 H 4.626332 2.414548 1.763513 5.855232 6.108520 24 H 2.700863 1.769017 3.079981 3.954949 4.343865 16 17 18 19 20 16 H 0.000000 17 H 2.556160 0.000000 18 H 4.104662 2.486447 0.000000 19 H 3.091706 3.640833 4.166186 0.000000 20 H 4.050047 4.166663 3.641104 1.649919 0.000000 21 H 4.126993 5.401365 4.821262 3.618192 3.025504 22 H 5.750537 7.167396 6.767844 4.189548 3.722085 23 H 4.877016 6.767880 7.167662 3.721754 4.188619 24 H 2.672014 4.821516 5.401935 3.025605 3.617903 21 22 23 24 21 H 0.000000 22 H 2.488983 0.000000 23 H 3.397981 2.239952 0.000000 24 H 2.385746 3.396267 2.489570 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2868209 1.1027956 0.7978676 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.2093853243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000094 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.697781038253E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.76D-03 Max=8.13D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.11D-03 Max=1.89D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.88D-04 Max=3.11D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.75D-05 Max=4.88D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=8.70D-06 Max=9.47D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.80D-06 Max=1.77D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=3.45D-07 Max=4.20D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 48 RMS=6.79D-08 Max=6.98D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 2 RMS=1.11D-08 Max=8.11D-08 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.69D-09 Max=1.19D-08 NDo= 75 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 -0.002065729 -0.000168663 0.000889548 2 6 0.000674594 -0.004793129 0.000352700 3 6 -0.000751303 -0.011044338 0.000678464 4 6 -0.000752214 0.011046069 0.000677353 5 6 0.000673504 0.004792318 0.000350785 6 6 -0.002068304 0.000168722 0.000889741 7 1 -0.000062750 0.001129981 -0.001142962 8 1 -0.000178673 0.000056913 0.000102424 9 1 0.000519581 -0.000289420 -0.000255515 10 6 0.000629953 0.000516974 -0.005584156 11 6 0.000630964 -0.000519171 -0.005580982 12 1 0.000519694 0.000289318 -0.000255642 13 1 -0.000179589 -0.000056821 0.000102413 14 6 0.001228984 -0.000231082 0.003529248 15 6 0.001229106 0.000231889 0.003528600 16 1 -0.000062446 -0.001130368 -0.001142281 17 1 0.000354279 0.000080504 0.001246512 18 1 0.000354352 -0.000079977 0.001246439 19 1 -0.000169382 0.000605181 -0.000073001 20 1 -0.000169620 -0.000604753 -0.000073062 21 1 -0.000100574 -0.000173396 0.000107738 22 1 -0.000076864 0.000091022 0.000148769 23 1 -0.000076833 -0.000090957 0.000149306 24 1 -0.000100728 0.000173186 0.000107561 ------------------------------------------------------------------- Cartesian Forces: Max 0.011046069 RMS 0.002373090 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 = 0.000000151 at pt 33 Maximum DWI gradient std dev = 0.003917158 at pt 36 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 = 0.18251 NET REACTION COORDINATE UP TO THIS POINT = 2.00769 # 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 2.413579 -0.771706 0.185739 2 6 0 1.190735 -1.494749 -0.401147 3 6 0 -0.089810 -1.231545 0.332864 4 6 0 -0.090029 1.231691 0.332677 5 6 0 1.190784 1.494847 -0.400885 6 6 0 2.413289 0.771687 0.186576 7 1 0 -1.422134 -2.058193 -1.101884 8 1 0 2.565469 -1.122194 1.226572 9 1 0 1.394302 -2.586351 -0.420114 10 6 0 -1.303105 -1.434586 -0.212415 11 6 0 -1.303197 1.434450 -0.212978 12 1 0 1.394419 2.586439 -0.419702 13 1 0 2.563909 1.121151 1.227936 14 6 0 -2.506091 0.675849 0.136982 15 6 0 -2.506024 -0.675932 0.137329 16 1 0 -1.422118 2.057709 -1.102693 17 1 0 -3.423243 1.244562 0.280787 18 1 0 -3.423120 -1.244659 0.281449 19 1 0 0.019291 0.834471 1.346414 20 1 0 0.019831 -0.834053 1.346449 21 1 0 1.070924 -1.195906 -1.464878 22 1 0 3.307170 -1.118192 -0.373430 23 1 0 3.307372 1.119079 -0.371240 24 1 0 1.071410 1.196065 -1.464673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537067 0.000000 3 C 2.549521 1.499281 0.000000 4 C 3.209867 3.100376 2.463236 0.000000 5 C 2.641329 2.989596 3.100246 1.499282 0.000000 6 C 1.543394 2.641361 3.209337 2.549421 1.537071 7 H 4.245671 2.763257 2.125309 3.828291 4.465740 8 H 1.108714 2.162906 2.803780 3.659439 3.374504 9 H 2.167700 1.110583 2.145941 4.165019 4.086315 10 C 3.796272 2.501695 1.345600 2.979549 3.851829 11 C 4.340568 3.851663 2.979561 1.345595 2.501780 12 H 3.561234 4.086310 4.164888 2.145926 1.110583 13 H 2.166029 3.373789 3.657671 2.803051 2.162910 14 C 5.128445 4.320602 3.084629 2.486888 3.824519 15 C 4.920774 3.824453 2.486972 3.084513 4.320689 16 H 4.937431 4.465325 3.828193 2.125336 2.763441 17 H 6.175992 5.409034 4.152782 3.333643 4.670821 18 H 5.856612 4.670775 3.333732 4.152641 5.409121 19 H 3.107988 3.138712 2.303825 1.094256 2.204891 20 H 2.661046 2.204909 1.094246 2.303715 3.138166 21 H 2.169610 1.111389 2.140199 3.236085 2.895963 22 H 1.109606 2.149851 3.471480 4.190644 3.362710 23 H 2.164292 3.363502 4.190709 3.471385 2.149889 24 H 2.897827 2.895825 3.236179 2.140251 1.111380 6 7 8 9 10 6 C 0.000000 7 H 4.937491 0.000000 8 H 2.165996 4.711559 0.000000 9 H 3.561296 2.945518 2.495389 0.000000 10 C 4.340325 1.092799 4.139341 2.940358 0.000000 11 C 3.796204 3.605947 4.855442 4.846261 2.869036 12 H 2.167716 5.474573 4.223214 5.172790 4.846467 13 H 1.108713 5.605786 2.243346 4.222514 4.853885 14 C 4.920563 3.191353 5.490072 5.115210 2.454218 15 C 5.128125 2.149677 5.206309 4.378697 1.464544 16 H 4.245752 4.115902 5.606970 5.474069 3.605951 17 H 5.856414 4.101757 6.508512 6.194829 3.451966 18 H 6.175623 2.565033 6.063947 5.049741 2.185048 19 H 2.660900 4.054550 3.213397 4.088190 3.054062 20 H 3.106823 3.093884 2.564697 2.842616 2.130928 21 H 2.898390 2.662826 3.079449 1.769023 2.694745 22 H 2.164318 4.876533 1.763560 2.411791 4.623924 23 H 1.109605 5.744313 2.850742 4.170425 5.272848 24 H 2.169644 4.115771 3.853484 3.937262 3.758563 11 12 13 14 15 11 C 0.000000 12 H 2.940569 0.000000 13 H 4.138708 2.495894 0.000000 14 C 1.464548 4.378839 5.205130 0.000000 15 C 2.454225 5.115350 5.488457 1.351781 0.000000 16 H 1.092789 2.945999 4.711410 2.149728 3.191442 17 H 2.185053 5.049870 6.062863 1.088707 2.133113 18 H 3.451979 6.194966 6.506720 2.133111 1.088708 19 H 2.130881 2.842452 2.563455 2.804540 3.181261 20 H 3.054230 4.087609 3.210795 3.181650 2.804802 21 H 3.757989 3.937407 3.853441 4.343324 3.953732 22 H 5.272306 4.169538 2.851573 6.105171 5.852324 23 H 4.624052 2.411407 1.763549 5.852443 6.105430 24 H 2.694870 1.769022 3.079498 3.954041 4.343825 16 17 18 19 20 16 H 0.000000 17 H 2.565098 0.000000 18 H 4.101889 2.489222 0.000000 19 H 3.093880 3.626952 4.160184 0.000000 20 H 4.054602 4.160653 3.627221 1.668524 0.000000 21 H 4.114905 5.403774 4.821667 3.623772 3.023127 22 H 5.743199 7.163035 6.763258 4.192958 3.720929 23 H 4.876897 6.763288 7.163294 3.720592 4.192029 24 H 2.662920 4.821918 5.404338 3.023228 3.623479 21 22 23 24 21 H 0.000000 22 H 2.489597 0.000000 23 H 3.399544 2.237272 0.000000 24 H 2.391971 3.397826 2.490190 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2734620 1.1037398 0.7972422 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.0658477151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000091 0.000000 0.000073 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.686471062193E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.72D-03 Max=8.12D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.09D-03 Max=1.78D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.80D-04 Max=2.93D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.58D-05 Max=4.51D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=8.29D-06 Max=9.06D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.68D-06 Max=1.58D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=3.20D-07 Max=3.80D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 46 RMS=6.34D-08 Max=6.42D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 2 RMS=1.08D-08 Max=7.68D-08 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.23D-08 NDo= 75 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 -0.002082041 -0.000156104 0.000925952 2 6 0.000543585 -0.004373572 0.000306293 3 6 -0.000705309 -0.009189912 0.000204945 4 6 -0.000705801 0.009191463 0.000204114 5 6 0.000542600 0.004372729 0.000304279 6 6 -0.002084657 0.000156289 0.000926393 7 1 -0.000044375 0.001024976 -0.000998822 8 1 -0.000197173 0.000055628 0.000107225 9 1 0.000432103 -0.000271347 -0.000151881 10 6 0.000584757 0.000708623 -0.005191220 11 6 0.000585811 -0.000710690 -0.005188037 12 1 0.000432167 0.000271237 -0.000152096 13 1 -0.000198124 -0.000055563 0.000107233 14 6 0.001404347 -0.000168048 0.003450081 15 6 0.001404433 0.000168905 0.003449217 16 1 -0.000044105 -0.001025338 -0.000998203 17 1 0.000362154 0.000065046 0.001153318 18 1 0.000362213 -0.000064561 0.001153210 19 1 -0.000161853 0.000625511 -0.000042068 20 1 -0.000162060 -0.000625105 -0.000042100 21 1 -0.000056231 -0.000228698 0.000074185 22 1 -0.000078044 0.000082618 0.000161668 23 1 -0.000078028 -0.000082518 0.000162270 24 1 -0.000056369 0.000228429 0.000074044 ------------------------------------------------------------------- Cartesian Forces: Max 0.009191463 RMS 0.002080292 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 = 0.000000067 at pt 26 Maximum DWI gradient std dev = 0.004324038 at pt 36 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 = 0.18250 NET REACTION COORDINATE UP TO THIS POINT = 2.19018 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.410530 -0.771917 0.187126 2 6 0 1.191451 -1.500844 -0.400741 3 6 0 -0.090757 -1.243798 0.332897 4 6 0 -0.090976 1.243946 0.332709 5 6 0 1.191499 1.500941 -0.400483 6 6 0 2.410235 0.771898 0.187963 7 1 0 -1.422973 -2.041743 -1.119243 8 1 0 2.561883 -1.121236 1.228501 9 1 0 1.401196 -2.591099 -0.421943 10 6 0 -1.302269 -1.433397 -0.219709 11 6 0 -1.302359 1.433259 -0.220267 12 1 0 1.401314 2.591185 -0.421535 13 1 0 2.560306 1.120194 1.229865 14 6 0 -2.503942 0.675560 0.141988 15 6 0 -2.503875 -0.675643 0.142333 16 1 0 -1.422952 2.041252 -1.120042 17 1 0 -3.417522 1.245929 0.300280 18 1 0 -3.417398 -1.246018 0.300940 19 1 0 0.016579 0.845119 1.345789 20 1 0 0.017115 -0.844694 1.345824 21 1 0 1.070318 -1.200301 -1.463907 22 1 0 3.305838 -1.116830 -0.370504 23 1 0 3.306040 1.117719 -0.368303 24 1 0 1.070802 1.200455 -1.463703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537230 0.000000 3 C 2.549580 1.499451 0.000000 4 C 3.215966 3.117121 2.487744 0.000000 5 C 2.645223 3.001785 3.116988 1.499453 0.000000 6 C 1.543816 2.645254 3.215431 2.549479 1.537235 7 H 4.244385 2.764783 2.126083 3.831205 4.461243 8 H 1.108780 2.162549 2.802432 3.665268 3.377477 9 H 2.167751 1.110450 2.147308 4.183737 4.097466 10 C 3.793144 2.501191 1.345022 2.990078 3.855113 11 C 4.337547 3.854947 2.990084 1.345017 2.501277 12 H 3.563628 4.097460 4.183604 2.147293 1.110450 13 H 2.165600 3.376756 3.663487 2.801696 2.162553 14 C 5.123403 4.322871 3.089311 2.486330 3.825154 15 C 4.915552 3.825090 2.486414 3.089198 4.322956 16 H 4.931348 4.460823 3.831100 2.126110 2.764969 17 H 6.168525 5.410991 4.155379 3.326704 4.668958 18 H 5.848288 4.668916 3.326795 4.155239 5.411072 19 H 3.112605 3.151862 2.324015 1.094058 2.204542 20 H 2.660134 2.204561 1.094048 2.323899 3.151312 21 H 2.169237 1.111449 2.139741 3.248197 2.905558 22 H 1.109726 2.149190 3.470987 4.195965 3.365123 23 H 2.163600 3.365919 4.196030 3.470889 2.149228 24 H 2.900062 2.905419 3.248286 2.139794 1.111440 6 7 8 9 10 6 C 0.000000 7 H 4.931415 0.000000 8 H 2.165565 4.715751 0.000000 9 H 3.563692 2.960397 2.496329 0.000000 10 C 4.337305 1.092619 4.138408 2.947863 0.000000 11 C 3.793074 3.591426 4.853528 4.852354 2.866656 12 H 2.167767 5.470596 4.225117 5.182285 4.852562 13 H 1.108779 5.602023 2.241431 4.224418 4.851966 14 C 4.915336 3.184797 5.483755 5.122420 2.454087 15 C 5.123079 2.150849 5.200021 4.385996 1.465989 16 H 4.244462 4.082995 5.603204 5.470086 3.591428 17 H 5.848083 4.099032 6.497565 6.201971 3.453039 18 H 6.168149 2.574457 6.052085 5.054765 2.186311 19 H 2.659983 4.059885 3.218521 4.104831 3.062969 20 H 3.111436 3.095697 2.562437 2.844400 2.130315 21 H 2.900624 2.653925 3.078973 1.769036 2.689151 22 H 2.163627 4.876241 1.763605 2.409103 4.621429 23 H 1.109725 5.736695 2.848942 4.169729 5.269420 24 H 2.169273 4.104803 3.855066 3.945923 3.757148 11 12 13 14 15 11 C 0.000000 12 H 2.948076 0.000000 13 H 4.137762 2.496838 0.000000 14 C 1.465993 4.386137 5.198825 0.000000 15 C 2.454095 5.122559 5.482123 1.351203 0.000000 16 H 1.092609 2.960881 4.715586 2.150900 3.184887 17 H 2.186316 5.054890 6.050980 1.088580 2.133574 18 H 3.453052 6.202103 6.495752 2.133573 1.088581 19 H 2.130268 2.844235 2.561181 2.798377 3.180206 20 H 3.063123 4.104246 3.215905 3.180586 2.798635 21 H 3.756578 3.946070 3.855018 4.344317 3.953496 22 H 5.268871 4.168836 2.849785 6.101545 5.848966 23 H 4.621561 2.408717 1.763595 5.849084 6.101803 24 H 2.689280 1.769035 3.079022 3.953802 4.344814 16 17 18 19 20 16 H 0.000000 17 H 2.574522 0.000000 18 H 4.099164 2.491948 0.000000 19 H 3.095692 3.612034 4.154126 0.000000 20 H 4.059923 4.154588 3.612302 1.689813 0.000000 21 H 4.103938 5.407135 4.822486 3.631598 3.021636 22 H 5.735568 7.157943 6.757916 4.196919 3.719615 23 H 4.876617 6.757938 7.158195 3.719270 4.195989 24 H 2.654026 4.822733 5.407692 3.021738 3.631299 21 22 23 24 21 H 0.000000 22 H 2.489989 0.000000 23 H 3.401767 2.234550 0.000000 24 H 2.400756 3.400041 2.490590 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2606151 1.1049412 0.7968164 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.9377418766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000091 0.000000 0.000147 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.676479743311E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.68D-03 Max=8.10D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.07D-03 Max=1.69D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.74D-04 Max=2.78D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.43D-05 Max=4.19D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.93D-06 Max=8.84D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.57D-06 Max=1.49D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.99D-07 Max=3.48D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 46 RMS=5.97D-08 Max=6.02D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 2 RMS=1.05D-08 Max=7.82D-08 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.64D-09 Max=1.21D-08 NDo= 75 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 -0.002050047 -0.000136247 0.000951337 2 6 0.000442826 -0.003925346 0.000247355 3 6 -0.000646185 -0.007530829 -0.000202690 4 6 -0.000646343 0.007532228 -0.000203285 5 6 0.000441942 0.003924434 0.000245299 6 6 -0.002052686 0.000136551 0.000952069 7 1 -0.000030701 0.000928949 -0.000866491 8 1 -0.000211264 0.000053559 0.000110525 9 1 0.000354583 -0.000251248 -0.000060730 10 6 0.000536324 0.000870225 -0.004759967 11 6 0.000537379 -0.000872121 -0.004756865 12 1 0.000354601 0.000251130 -0.000061027 13 1 -0.000212242 -0.000053527 0.000110557 14 6 0.001483944 -0.000121975 0.003329672 15 6 0.001483980 0.000122862 0.003328618 16 1 -0.000030463 -0.000929291 -0.000865932 17 1 0.000363530 0.000053335 0.001058719 18 1 0.000363574 -0.000052887 0.001058573 19 1 -0.000150389 0.000617728 -0.000023322 20 1 -0.000150567 -0.000617340 -0.000023340 21 1 -0.000014650 -0.000271187 0.000042418 22 1 -0.000076186 0.000073603 0.000172762 23 1 -0.000076189 -0.000073466 0.000173429 24 1 -0.000014770 0.000270857 0.000042313 ------------------------------------------------------------------- Cartesian Forces: Max 0.007532228 RMS 0.001815139 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 = 0.000000014 at pt 78 Maximum DWI gradient std dev = 0.004819805 at pt 36 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 = 0.18249 NET REACTION COORDINATE UP TO THIS POINT = 2.37267 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407164 -0.772120 0.188732 2 6 0 1.192121 -1.507007 -0.400389 3 6 0 -0.091719 -1.255114 0.332323 4 6 0 -0.091938 1.255264 0.332134 5 6 0 1.192168 1.507103 -0.400134 6 6 0 2.406865 0.772102 0.189571 7 1 0 -1.423704 -2.024890 -1.136449 8 1 0 2.557589 -1.120197 1.230742 9 1 0 1.407591 -2.596032 -0.422385 10 6 0 -1.301411 -1.431808 -0.227251 11 6 0 -1.301500 1.431666 -0.227805 12 1 0 1.407708 2.596116 -0.421984 13 1 0 2.555992 1.119156 1.232107 14 6 0 -2.501441 0.675302 0.147436 15 6 0 -2.501374 -0.675383 0.147779 16 1 0 -1.423678 2.024392 -1.137238 17 1 0 -3.411135 1.247310 0.320536 18 1 0 -3.411010 -1.247390 0.321193 19 1 0 0.013762 0.856849 1.345352 20 1 0 0.014294 -0.856416 1.345387 21 1 0 1.070407 -1.205983 -1.463372 22 1 0 3.304401 -1.115467 -0.366990 23 1 0 3.304603 1.116359 -0.364775 24 1 0 1.070888 1.206129 -1.463170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537353 0.000000 3 C 2.549180 1.499520 0.000000 4 C 3.221237 3.132977 2.510378 0.000000 5 C 2.649120 3.014110 3.132841 1.499522 0.000000 6 C 1.544222 2.649150 3.220699 2.549076 1.537358 7 H 4.242769 2.766320 2.126977 3.832721 4.456446 8 H 1.108860 2.162109 2.800748 3.670192 3.380361 9 H 2.167779 1.110354 2.148389 4.201234 4.108846 10 C 3.789692 2.500667 1.344507 2.999349 3.858111 11 C 4.334094 3.857944 2.999350 1.344503 2.500753 12 H 3.566076 4.108839 4.201098 2.148375 1.110353 13 H 2.165111 3.379633 3.668397 2.800002 2.162113 14 C 5.117728 4.324926 3.093129 2.485190 3.825502 15 C 4.909662 3.825440 2.485273 3.093019 4.325009 16 H 4.924838 4.456022 3.832608 2.127003 2.766507 17 H 6.160201 5.412574 4.157017 3.319227 4.666611 18 H 5.839056 4.666572 3.319319 4.156878 5.412650 19 H 3.117641 3.166064 2.344726 1.093855 2.204131 20 H 2.659094 2.204150 1.093845 2.344603 3.165510 21 H 2.169010 1.111468 2.139502 3.260771 2.916528 22 H 1.109841 2.148522 3.470183 4.200507 3.367566 23 H 2.162896 3.368368 4.200575 3.470082 2.148561 24 H 2.903082 2.916387 3.260854 2.139555 1.111458 6 7 8 9 10 6 C 0.000000 7 H 4.924911 0.000000 8 H 2.165075 4.719402 0.000000 9 H 3.566141 2.975285 2.496680 0.000000 10 C 4.333852 1.092402 4.136995 2.955027 0.000000 11 C 3.789617 3.576080 4.850972 4.857920 2.863475 12 H 2.167796 5.466356 4.226667 5.192148 4.858129 13 H 1.108859 5.597594 2.239354 4.225966 4.849402 14 C 4.909441 3.178194 5.476418 5.129020 2.453645 15 C 5.117398 2.152158 5.192665 4.392491 1.467221 16 H 4.242843 4.049282 5.598773 5.465841 3.576080 17 H 5.838844 4.096337 6.485309 6.208327 3.453792 18 H 6.159817 2.584301 6.038844 5.058721 2.187512 19 H 2.658939 4.065718 3.223802 4.121898 3.072574 20 H 3.116469 3.097205 2.559506 2.844741 2.129636 21 H 2.903646 2.645388 3.078525 1.769063 2.684123 22 H 2.162925 4.875869 1.763660 2.406872 4.618778 23 H 1.109840 5.728858 2.847084 4.169391 5.265685 24 H 2.169047 4.095024 3.857362 3.956392 3.756863 11 12 13 14 15 11 C 0.000000 12 H 2.955242 0.000000 13 H 4.136333 2.497195 0.000000 14 C 1.467225 4.392631 5.191449 0.000000 15 C 2.453654 5.129157 5.474768 1.350686 0.000000 16 H 1.092392 2.975770 4.719219 2.152208 3.178283 17 H 2.187516 5.058840 6.037714 1.088439 2.134071 18 H 3.453805 6.208453 6.483472 2.134069 1.088440 19 H 2.129590 2.844576 2.558234 2.791811 3.179280 20 H 3.072714 4.121308 3.221171 3.179650 2.792064 21 H 3.756297 3.956541 3.857310 4.346497 3.954107 22 H 5.265129 4.168490 2.847941 6.097482 5.845142 23 H 4.618914 2.406483 1.763650 5.845257 6.097739 24 H 2.684255 1.769062 3.078574 3.954411 4.346988 16 17 18 19 20 16 H 0.000000 17 H 2.584366 0.000000 18 H 4.096470 2.494699 0.000000 19 H 3.097200 3.596196 4.147986 0.000000 20 H 4.065741 4.148440 3.596463 1.713265 0.000000 21 H 4.094161 5.411580 4.823846 3.641525 3.021042 22 H 5.727716 7.152191 6.751870 4.201244 3.718083 23 H 4.876255 6.751884 7.152434 3.717730 4.200313 24 H 2.645496 4.824089 5.412127 3.021144 3.641219 21 22 23 24 21 H 0.000000 22 H 2.490176 0.000000 23 H 3.404676 2.231827 0.000000 24 H 2.412113 3.402940 2.490785 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2484268 1.1063674 0.7965905 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.8262722138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000092 0.000000 0.000221 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.667673684215E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.64D-03 Max=8.07D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=1.60D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.70D-04 Max=2.64D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.32D-05 Max=3.99D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.63D-06 Max=8.42D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.54D-06 Max=1.42D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.81D-07 Max=3.18D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 42 RMS=5.68D-08 Max=5.63D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 2 RMS=1.02D-08 Max=7.74D-08 NDo= 75 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=1.16D-08 NDo= 75 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 -0.001969673 -0.000113467 0.000964780 2 6 0.000373819 -0.003472446 0.000180701 3 6 -0.000579233 -0.006094534 -0.000532588 4 6 -0.000579157 0.006095824 -0.000532985 5 6 0.000373027 0.003471438 0.000178649 6 6 -0.001972330 0.000113866 0.000965845 7 1 -0.000021940 0.000841184 -0.000746390 8 1 -0.000219936 0.000050795 0.000112141 9 1 0.000288882 -0.000229142 0.000012013 10 6 0.000478575 0.000999579 -0.004312110 11 6 0.000479597 -0.001001287 -0.004309167 12 1 0.000288863 0.000229017 0.000011647 13 1 -0.000220935 -0.000050800 0.000112199 14 6 0.001479040 -0.000087873 0.003174621 15 6 0.001479031 0.000088780 0.003173415 16 1 -0.000021735 -0.000841505 -0.000745891 17 1 0.000358326 0.000044560 0.000964105 18 1 0.000358353 -0.000044154 0.000963927 19 1 -0.000136532 0.000589616 -0.000014529 20 1 -0.000136681 -0.000589239 -0.000014535 21 1 0.000021659 -0.000297689 0.000015252 22 1 -0.000071278 0.000064505 0.000181494 23 1 -0.000071298 -0.000064330 0.000182226 24 1 0.000021556 0.000297300 0.000015179 ------------------------------------------------------------------- Cartesian Forces: Max 0.006095824 RMS 0.001580527 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 = 0.000000053 at pt 71 Maximum DWI gradient std dev = 0.005384155 at pt 36 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 = 0.18249 NET REACTION COORDINATE UP TO THIS POINT = 2.55516 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403537 -0.772307 0.190570 2 6 0 1.192778 -1.513159 -0.400121 3 6 0 -0.092678 -1.265462 0.331122 4 6 0 -0.092897 1.265615 0.330933 5 6 0 1.192824 1.513252 -0.399870 6 6 0 2.403233 0.772290 0.191411 7 1 0 -1.424387 -2.007631 -1.153430 8 1 0 2.552586 -1.119088 1.233310 9 1 0 1.413502 -2.601087 -0.421486 10 6 0 -1.300557 -1.429794 -0.234968 11 6 0 -1.300644 1.429650 -0.235516 12 1 0 1.413619 2.601168 -0.421094 13 1 0 2.550967 1.118046 1.234677 14 6 0 -2.498675 0.675067 0.153300 15 6 0 -2.498608 -0.675146 0.153641 16 1 0 -1.424357 2.007126 -1.154209 17 1 0 -3.404139 1.248737 0.341439 18 1 0 -3.404013 -1.248808 0.342092 19 1 0 0.010897 0.869391 1.344993 20 1 0 0.011427 -0.868950 1.345028 21 1 0 1.071248 -1.212843 -1.463299 22 1 0 3.302919 -1.114124 -0.362840 23 1 0 3.303120 1.115022 -0.360608 24 1 0 1.071727 1.212979 -1.463099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537437 0.000000 3 C 2.548342 1.499489 0.000000 4 C 3.225680 3.147854 2.531077 0.000000 5 C 2.652966 3.026411 3.147716 1.499491 0.000000 6 C 1.544597 2.652996 3.225139 2.548235 1.537442 7 H 4.240916 2.767947 2.127948 3.832798 4.451322 8 H 1.108954 2.161589 2.798712 3.674191 3.383112 9 H 2.167768 1.110298 2.149161 4.217435 4.120310 10 C 3.785985 2.500189 1.344037 3.007311 3.860785 11 C 4.330256 3.860618 3.007306 1.344033 2.500276 12 H 3.568529 4.120303 4.217295 2.149148 1.110298 13 H 2.164563 3.382378 3.672380 2.797954 2.161593 14 C 5.111552 4.326828 3.096142 2.483559 3.825665 15 C 4.903247 3.825605 2.483641 3.096035 4.326908 16 H 4.917972 4.450894 3.832676 2.127973 2.768136 17 H 6.151137 5.413837 4.157773 3.311301 4.663858 18 H 5.829035 4.663824 3.311396 4.157636 5.413907 19 H 3.122914 3.181008 2.365641 1.093657 2.203646 20 H 2.657876 2.203666 1.093647 2.365510 3.180449 21 H 2.168951 1.111444 2.139495 3.273722 2.928695 22 H 1.109950 2.147862 3.469087 4.204289 3.370012 23 H 2.162188 3.370822 4.204359 3.468983 2.147902 24 H 2.906837 2.928550 3.273795 2.139549 1.111434 6 7 8 9 10 6 C 0.000000 7 H 4.918052 0.000000 8 H 2.164526 4.722537 0.000000 9 H 3.568596 2.990242 2.496434 0.000000 10 C 4.330015 1.092155 4.135105 2.961897 0.000000 11 C 3.785907 3.559885 4.847773 4.862922 2.859444 12 H 2.167785 5.461833 4.227837 5.202254 4.863131 13 H 1.108953 5.592527 2.237136 4.227133 4.846193 14 C 4.903020 3.171515 5.468149 5.135046 2.452892 15 C 5.111217 2.153579 5.184336 4.398252 1.468277 16 H 4.240986 4.014757 5.593706 5.461314 3.559881 17 H 5.828814 4.093652 6.471832 6.213925 3.454249 18 H 6.150744 2.594479 6.024299 5.061636 2.188671 19 H 2.657715 4.071783 3.229041 4.139078 3.082603 20 H 3.121736 3.098459 2.555884 2.843710 2.128905 21 H 2.907404 2.637404 3.078125 1.769105 2.679799 22 H 2.162218 4.875532 1.763723 2.405077 4.616058 23 H 1.109949 5.720914 2.845193 4.169392 5.261722 24 H 2.168990 4.086418 3.860325 3.968484 3.757697 11 12 13 14 15 11 C 0.000000 12 H 2.962113 0.000000 13 H 4.134425 2.496956 0.000000 14 C 1.468282 4.398390 5.183096 0.000000 15 C 2.452902 5.135180 5.466478 1.350214 0.000000 16 H 1.092145 2.990727 4.722334 2.153629 3.171604 17 H 2.188675 5.061750 6.023142 1.088282 2.134615 18 H 3.454263 6.214044 6.469969 2.134614 1.088283 19 H 2.128859 2.843544 2.554594 2.784932 3.178448 20 H 3.082728 4.138483 3.226390 3.178807 2.785182 21 H 3.757138 3.968637 3.860270 4.349936 3.955690 22 H 5.261159 4.168482 2.846064 6.093119 5.840991 23 H 4.616198 2.404684 1.763712 5.841104 6.093374 24 H 2.679934 1.769105 3.078175 3.955991 4.350420 16 17 18 19 20 16 H 0.000000 17 H 2.594543 0.000000 18 H 4.093783 2.497545 0.000000 19 H 3.098453 3.579595 4.141762 0.000000 20 H 4.071790 4.142207 3.579861 1.738341 0.000000 21 H 4.085557 5.417152 4.825836 3.653292 3.021288 22 H 5.719756 7.145891 6.745221 4.205762 3.716295 23 H 4.875930 6.745226 7.146126 3.715931 4.204829 24 H 2.637521 4.826076 5.417690 3.021390 3.652977 21 22 23 24 21 H 0.000000 22 H 2.490203 0.000000 23 H 3.408245 2.229147 0.000000 24 H 2.425822 3.406494 2.490823 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2370092 1.1079666 0.7965518 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.7313808570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000095 0.000000 0.000291 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659919505691E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.61D-03 Max=8.03D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.52D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.66D-04 Max=2.51D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.21D-05 Max=3.89D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.38D-06 Max=8.16D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.51D-06 Max=1.39D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.66D-07 Max=2.95D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 40 RMS=5.43D-08 Max=5.34D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=9.92D-09 Max=7.59D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001846008 -0.000091514 0.000966034 2 6 0.000332371 -0.003031112 0.000111441 3 6 -0.000510027 -0.004888567 -0.000781375 4 6 -0.000509809 0.004889788 -0.000781628 5 6 0.000331660 0.003029994 0.000109442 6 6 -0.001848683 0.000091974 0.000967461 7 1 -0.000017604 0.000760637 -0.000638377 8 1 -0.000222674 0.000047361 0.000111921 9 1 0.000234941 -0.000205152 0.000063491 10 6 0.000410885 0.001093734 -0.003864087 11 6 0.000411829 -0.001095232 -0.003861362 12 1 0.000234894 0.000205023 0.000063066 13 1 -0.000223691 -0.000047408 0.000112010 14 6 0.001407264 -0.000062138 0.002991219 15 6 0.001407215 0.000063053 0.002989908 16 1 -0.000017428 -0.000760942 -0.000637935 17 1 0.000347067 0.000037936 0.000870541 18 1 0.000347079 -0.000037571 0.000870339 19 1 -0.000121665 0.000548101 -0.000013120 20 1 -0.000121786 -0.000547732 -0.000013121 21 1 0.000051029 -0.000306983 -0.000005569 22 1 -0.000063879 0.000055673 0.000187259 23 1 -0.000063920 -0.000055461 0.000188055 24 1 0.000050942 0.000306538 -0.000005615 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889788 RMS 0.001375770 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 = 0.000000074 at pt 70 Maximum DWI gradient std dev = 0.006008898 at pt 36 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 = 0.18250 NET REACTION COORDINATE UP TO THIS POINT = 2.73766 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.399720 -0.772475 0.192650 2 6 0 1.193459 -1.519223 -0.399964 3 6 0 -0.093620 -1.274868 0.329306 4 6 0 -0.093839 1.275024 0.329116 5 6 0 1.193503 1.519314 -0.399717 6 6 0 2.399409 0.772459 0.193494 7 1 0 -1.425095 -1.989979 -1.170118 8 1 0 2.546911 -1.117926 1.236209 9 1 0 1.418977 -2.606184 -0.419424 10 6 0 -1.299738 -1.427347 -0.242788 11 6 0 -1.299823 1.427200 -0.243330 12 1 0 1.419092 2.606262 -0.419043 13 1 0 2.545264 1.116882 1.237579 14 6 0 -2.495739 0.674850 0.159544 15 6 0 -2.495672 -0.674927 0.159882 16 1 0 -1.425061 1.989466 -1.170887 17 1 0 -3.396611 1.250239 0.362851 18 1 0 -3.396485 -1.250301 0.363499 19 1 0 0.008035 0.882494 1.344608 20 1 0 0.008562 -0.882044 1.344642 21 1 0 1.072852 -1.220659 -1.463672 22 1 0 3.301459 -1.112823 -0.358026 23 1 0 3.301660 1.113727 -0.355773 24 1 0 1.073329 1.220784 -1.463473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537494 0.000000 3 C 2.547119 1.499372 0.000000 4 C 3.229351 3.161726 2.549892 0.000000 5 C 2.656718 3.038537 3.161584 1.499374 0.000000 6 C 1.544934 2.656749 3.228806 2.547008 1.537499 7 H 4.238945 2.769760 2.128962 3.831473 4.445864 8 H 1.109062 2.161003 2.796338 3.677307 3.385705 9 H 2.167713 1.110280 2.149639 4.232340 4.131702 10 C 3.782122 2.499835 1.343600 3.013980 3.863119 11 C 4.326114 3.862952 3.013969 1.343596 2.499923 12 H 3.570947 4.131694 4.232197 2.149627 1.110279 13 H 2.163962 3.384963 3.675478 2.795564 2.161007 14 C 5.105033 4.328647 3.098451 2.481550 3.825755 15 C 4.896473 3.825696 2.481630 3.098347 4.328725 16 H 4.910854 4.445432 3.831343 2.128987 2.769949 17 H 6.141481 5.414846 4.157769 3.303038 4.660800 18 H 5.818376 4.660771 3.303134 4.157634 5.414911 19 H 3.128272 3.196405 2.386501 1.093473 2.203076 20 H 2.656450 2.203096 1.093463 2.386362 3.195840 21 H 2.169066 1.111378 2.139712 3.286897 2.941770 22 H 1.110052 2.147227 3.467744 4.207378 3.372442 23 H 2.161486 3.373260 4.207451 3.467636 2.147268 24 H 2.911208 2.941618 3.286960 2.139766 1.111368 6 7 8 9 10 6 C 0.000000 7 H 4.910940 0.000000 8 H 2.163923 4.725221 0.000000 9 H 3.571015 3.005328 2.495650 0.000000 10 C 4.325873 1.091884 4.132781 2.968546 0.000000 11 C 3.782039 3.542843 4.843971 4.867347 2.854547 12 H 2.167731 5.457008 4.228642 5.212446 4.867556 13 H 1.109060 5.586890 2.234809 4.227932 4.842379 14 C 4.896239 3.164742 5.459081 5.140563 2.451841 15 C 5.104692 2.155086 5.175168 4.403388 1.469196 16 H 4.239011 3.979445 5.588072 5.456487 3.542836 17 H 5.818145 4.090952 6.457276 6.218830 3.454439 18 H 6.141079 2.604896 6.008585 5.063602 2.189812 19 H 2.656283 4.077844 3.234087 4.156133 3.092808 20 H 3.127087 3.099501 2.551590 2.841454 2.128130 21 H 2.911782 2.630164 3.077785 1.769163 2.676278 22 H 2.161517 4.875368 1.763790 2.403672 4.613374 23 H 1.110051 5.712999 2.843295 4.169686 5.257631 24 H 2.169107 4.078869 3.863844 3.981858 3.759537 11 12 13 14 15 11 C 0.000000 12 H 2.968765 0.000000 13 H 4.132080 2.496180 0.000000 14 C 1.469201 4.403523 5.173903 0.000000 15 C 2.451851 5.140694 5.457385 1.349777 0.000000 16 H 1.091874 3.005813 4.724996 2.155136 3.164829 17 H 2.189816 5.063710 6.007397 1.088107 2.135217 18 H 3.454453 6.218942 6.455382 2.135216 1.088108 19 H 2.128085 2.841289 2.550279 2.777837 3.177686 20 H 3.092916 4.155534 3.231413 3.178034 2.778082 21 H 3.758986 3.982017 3.863788 4.354610 3.958297 22 H 5.257059 4.168768 2.844183 6.088609 5.836670 23 H 4.613519 2.403274 1.763779 5.836780 6.088862 24 H 2.676417 1.769162 3.077836 3.958595 4.355086 16 17 18 19 20 16 H 0.000000 17 H 2.604961 0.000000 18 H 4.091081 2.500541 0.000000 19 H 3.099494 3.562401 4.135475 0.000000 20 H 4.077833 4.135910 3.562667 1.764538 0.000000 21 H 4.078013 5.423802 4.828500 3.666542 3.022252 22 H 5.711824 7.139179 6.738098 4.210332 3.714232 23 H 4.875778 6.738093 7.139407 3.713856 4.209395 24 H 2.630291 4.828737 5.424327 3.022352 3.666214 21 22 23 24 21 H 0.000000 22 H 2.490135 0.000000 23 H 3.412387 2.226551 0.000000 24 H 2.441443 3.410616 2.490767 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2264257 1.1096757 0.7966770 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.6518879829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000099 0.000000 0.000352 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.653097302902E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.58D-03 Max=7.98D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.44D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.64D-04 Max=2.40D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.14D-05 Max=3.81D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.25D-06 Max=7.95D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.48D-06 Max=1.36D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.54D-07 Max=2.76D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 40 RMS=5.22D-08 Max=5.11D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=9.63D-09 Max=7.62D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001688512 -0.000072724 0.000955363 2 6 0.000310641 -0.002610051 0.000043821 3 6 -0.000443286 -0.003902079 -0.000952150 4 6 -0.000443015 0.003903287 -0.000952293 5 6 0.000309990 0.002608816 0.000041904 6 6 -0.001691214 0.000073202 0.000957167 7 1 -0.000016644 0.000686099 -0.000541747 8 1 -0.000219589 0.000043266 0.000109801 9 1 0.000191474 -0.000179676 0.000093820 10 6 0.000336312 0.001149635 -0.003427133 11 6 0.000337153 -0.001150929 -0.003424671 12 1 0.000191413 0.000179545 0.000093352 13 1 -0.000220623 -0.000043360 0.000109922 14 6 0.001289730 -0.000042175 0.002785055 15 6 0.001289672 0.000043092 0.002783693 16 1 -0.000016498 -0.000686385 -0.000541362 17 1 0.000330742 0.000032688 0.000778827 18 1 0.000330736 -0.000032367 0.000778610 19 1 -0.000106881 0.000499136 -0.000016375 20 1 -0.000106974 -0.000498769 -0.000016367 21 1 0.000072671 -0.000299791 -0.000019623 22 1 -0.000054917 0.000047334 0.000189586 23 1 -0.000054977 -0.000047088 0.000190450 24 1 0.000072598 0.000299295 -0.000019650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903287 RMS 0.001197529 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 = 0.000000081 at pt 70 Maximum DWI gradient std dev = 0.006704944 at pt 36 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 = 0.18251 NET REACTION COORDINATE UP TO THIS POINT = 2.92017 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.395788 -0.772624 0.194979 2 6 0 1.194196 -1.525126 -0.399946 3 6 0 -0.094537 -1.283411 0.326903 4 6 0 -0.094756 1.283570 0.326713 5 6 0 1.194238 1.525214 -0.399704 6 6 0 2.395471 0.772609 0.195829 7 1 0 -1.425900 -1.971952 -1.186459 8 1 0 2.540618 -1.116733 1.239436 9 1 0 1.424079 -2.611235 -0.416475 10 6 0 -1.298987 -1.424477 -0.250645 11 6 0 -1.299070 1.424326 -0.251182 12 1 0 1.424192 2.611308 -0.416109 13 1 0 2.538942 1.115686 1.240811 14 6 0 -2.492719 0.674647 0.166126 15 6 0 -2.492652 -0.674722 0.166461 16 1 0 -1.425862 1.971430 -1.187218 17 1 0 -3.388636 1.251835 0.384630 18 1 0 -3.388509 -1.251888 0.385272 19 1 0 0.005210 0.895959 1.344108 20 1 0 0.005734 -0.895498 1.344142 21 1 0 1.075190 -1.229129 -1.464444 22 1 0 3.300086 -1.111581 -0.352539 23 1 0 3.300285 1.112492 -0.350259 24 1 0 1.075665 1.229238 -1.464245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537536 0.000000 3 C 2.545589 1.499189 0.000000 4 C 3.232351 3.174618 2.566981 0.000000 5 C 2.660344 3.050339 3.174472 1.499192 0.000000 6 C 1.545234 2.660375 3.231801 2.545474 1.537541 7 H 4.236987 2.771851 2.129995 3.828845 4.440076 8 H 1.109179 2.160373 2.793661 3.679635 3.388127 9 H 2.167621 1.110294 2.149866 4.246021 4.142863 10 C 3.778207 2.499676 1.343190 3.019442 3.865108 11 C 4.321762 3.864941 3.019424 1.343186 2.499764 12 H 3.573293 4.142855 4.245874 2.149855 1.110293 13 H 2.163324 3.387375 3.677785 2.792870 2.160377 14 C 5.098326 4.330448 3.100180 2.479275 3.825869 15 C 4.889503 3.825814 2.479354 3.100080 4.330522 16 H 4.903602 4.439640 3.828704 2.130019 2.772041 17 H 6.131391 5.415664 4.157149 3.294542 4.657537 18 H 5.807237 4.657511 3.294640 4.157017 5.415722 19 H 3.133613 3.212019 2.407137 1.093311 2.202414 20 H 2.654813 2.202434 1.093301 2.406989 3.211446 21 H 2.169346 1.111275 2.140124 3.300101 2.955376 22 H 1.110145 2.146635 3.466213 4.209879 3.374834 23 H 2.160802 3.375664 4.209955 3.466101 2.146676 24 H 2.916025 2.955216 3.300150 2.140179 1.111265 6 7 8 9 10 6 C 0.000000 7 H 4.903693 0.000000 8 H 2.163284 4.727540 0.000000 9 H 3.573362 3.020586 2.494441 0.000000 10 C 4.321521 1.091596 4.130086 2.975060 0.000000 11 C 3.778119 3.524987 4.839641 4.871203 2.848803 12 H 2.167640 5.451856 4.229128 5.222543 4.871411 13 H 1.109177 5.580781 2.232420 4.228410 4.838033 14 C 4.889261 3.157859 5.449360 5.145654 2.450514 15 C 5.097978 2.156654 5.165313 4.408024 1.470016 16 H 4.237048 3.943382 5.581968 5.451332 3.524975 17 H 5.806995 4.088209 6.441806 6.223126 3.454396 18 H 6.130979 2.615466 5.991863 5.064744 2.190955 19 H 2.654639 4.083718 3.238855 4.172919 3.102997 20 H 3.132419 3.100366 2.546674 2.838173 2.127313 21 H 2.916608 2.623836 3.077513 1.769232 2.673608 22 H 2.160835 4.875511 1.763860 2.402593 4.610830 23 H 1.110144 5.705247 2.841420 4.170213 5.253516 24 H 2.169388 4.072175 3.867759 3.996054 3.762180 11 12 13 14 15 11 C 0.000000 12 H 2.975279 0.000000 13 H 4.129363 2.494982 0.000000 14 C 1.470021 4.408157 5.164017 0.000000 15 C 2.450524 5.145780 5.447635 1.349370 0.000000 16 H 1.091587 3.021070 4.727292 2.156703 3.157944 17 H 2.190958 5.064846 5.990639 1.087914 2.135886 18 H 3.454410 6.223230 6.439878 2.135885 1.087915 19 H 2.127268 2.838009 2.545338 2.770608 3.176981 20 H 3.103088 4.172313 3.236152 3.177317 2.770850 21 H 3.761640 3.996219 3.867704 4.360401 3.961908 22 H 5.252935 4.169283 2.842327 6.084095 5.832325 23 H 4.610978 2.402188 1.763848 5.832431 6.084345 24 H 2.673751 1.769231 3.077565 3.962202 4.360866 16 17 18 19 20 16 H 0.000000 17 H 2.615531 0.000000 18 H 4.088335 2.503722 0.000000 19 H 3.100357 3.544776 4.129158 0.000000 20 H 4.083690 4.129582 3.545044 1.791458 0.000000 21 H 4.071325 5.431390 4.831830 3.680872 3.023773 22 H 5.704054 7.132191 6.730628 4.214858 3.711896 23 H 4.875935 6.730612 7.132410 3.711507 4.213916 24 H 2.623972 4.832063 5.431901 3.023871 3.680529 21 22 23 24 21 H 0.000000 22 H 2.490043 0.000000 23 H 3.416964 2.224074 0.000000 24 H 2.458367 3.415168 2.490688 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2166900 1.1114312 0.7969375 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.5858840241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000104 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.647107566254E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.56D-03 Max=7.92D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.37D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.61D-04 Max=2.30D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.12D-05 Max=3.74D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.13D-06 Max=7.76D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.46D-06 Max=1.35D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.44D-07 Max=2.61D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 40 RMS=5.05D-08 Max=4.92D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=9.34D-09 Max=7.70D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001509093 -0.000057852 0.000933277 2 6 0.000299529 -0.002212302 -0.000019436 3 6 -0.000382139 -0.003110640 -0.001051887 4 6 -0.000381891 0.003111870 -0.001051972 5 6 0.000298933 0.002210954 -0.000021241 6 6 -0.001511835 0.000058300 0.000935468 7 1 -0.000017756 0.000616293 -0.000455382 8 1 -0.000211378 0.000038562 0.000105809 9 1 0.000156612 -0.000153399 0.000105386 10 6 0.000259942 0.001165408 -0.003007869 11 6 0.000260640 -0.001166482 -0.003005703 12 1 0.000156546 0.000153268 0.000104885 13 1 -0.000212429 -0.000038709 0.000105965 14 6 0.001147363 -0.000026162 0.002560790 15 6 0.001147303 0.000027066 0.002559439 16 1 -0.000017636 -0.000616568 -0.000455049 17 1 0.000310537 0.000028106 0.000689511 18 1 0.000310524 -0.000027825 0.000689290 19 1 -0.000092914 0.000447407 -0.000021765 20 1 -0.000092981 -0.000447036 -0.000021758 21 1 0.000086545 -0.000278313 -0.000027626 22 1 -0.000045413 0.000039627 0.000188290 23 1 -0.000045492 -0.000039350 0.000189219 24 1 0.000086484 0.000277778 -0.000027641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111870 RMS 0.001041119 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 = 0.000000079 at pt 70 Maximum DWI gradient std dev = 0.007502100 at pt 36 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 = 0.18252 NET REACTION COORDINATE UP TO THIS POINT = 3.10269 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391809 -0.772758 0.197567 2 6 0 1.195012 -1.530797 -0.400095 3 6 0 -0.095428 -1.291204 0.323959 4 6 0 -0.095645 1.291367 0.323769 5 6 0 1.195052 1.530880 -0.399857 6 6 0 2.391485 0.772744 0.198423 7 1 0 -1.426868 -1.953568 -1.202421 8 1 0 2.533771 -1.115537 1.242985 9 1 0 1.428875 -2.616142 -0.412985 10 6 0 -1.298331 -1.421210 -0.258491 11 6 0 -1.298413 1.421057 -0.259022 12 1 0 1.428987 2.616211 -0.412635 13 1 0 2.532058 1.114484 1.244367 14 6 0 -2.489680 0.674457 0.173006 15 6 0 -2.489613 -0.674530 0.173337 16 1 0 -1.426826 1.953037 -1.203171 17 1 0 -3.380288 1.253531 0.406647 18 1 0 -3.380161 -1.253574 0.407282 19 1 0 0.002441 0.909657 1.343431 20 1 0 0.002963 -0.909184 1.343465 21 1 0 1.078196 -1.237893 -1.465551 22 1 0 3.298850 -1.110411 -0.346376 23 1 0 3.299047 1.111333 -0.344065 24 1 0 1.078669 1.237984 -1.465352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537578 0.000000 3 C 2.543838 1.498964 0.000000 4 C 3.234806 3.186594 2.582571 0.000000 5 C 2.663812 3.061677 3.186441 1.498967 0.000000 6 C 1.545501 2.663845 3.234250 2.543717 1.537583 7 H 4.235159 2.774295 2.131031 3.825050 4.433955 8 H 1.109302 2.159728 2.790726 3.681300 3.390372 9 H 2.167506 1.110330 2.149895 4.258591 4.153630 10 C 3.774337 2.499764 1.342805 3.023831 3.866754 11 C 4.317295 3.866589 3.023805 1.342801 2.499853 12 H 3.575539 4.153621 4.258439 2.149885 1.110329 13 H 2.162670 3.389610 3.679426 2.789913 2.159733 14 C 5.091559 4.332267 3.101460 2.476834 3.826079 15 C 4.882471 3.826026 2.476913 3.101364 4.332337 16 H 4.896325 4.433515 3.824898 2.131055 2.774486 17 H 6.121002 5.416334 4.156058 3.285905 4.654149 18 H 5.795758 4.654128 3.286005 4.155928 5.416386 19 H 3.138886 3.227680 2.427487 1.093177 2.201657 20 H 2.652976 2.201677 1.093167 2.427329 3.227098 21 H 2.169768 1.111142 2.140696 3.313114 2.969085 22 H 1.110228 2.146100 3.464557 4.211915 3.377165 23 H 2.160148 3.378010 4.211994 3.464441 2.146142 24 H 2.921082 2.968915 3.313145 2.140751 1.111131 6 7 8 9 10 6 C 0.000000 7 H 4.896423 0.000000 8 H 2.162628 4.729584 0.000000 9 H 3.575609 3.036031 2.492959 0.000000 10 C 4.317053 1.091298 4.127090 2.981508 0.000000 11 C 3.774243 3.506365 4.834870 4.874503 2.842267 12 H 2.167525 5.446333 4.229370 5.232353 4.874709 13 H 1.109300 5.574299 2.230023 4.228641 4.833241 14 C 4.882220 3.150855 5.439116 5.150389 2.448943 15 C 5.091203 2.158258 5.154902 4.412277 1.470768 16 H 4.235216 3.906605 5.575496 5.445808 3.506348 17 H 5.795504 4.085393 6.425576 6.226894 3.454156 18 H 6.120578 2.626117 5.974281 5.065201 2.192115 19 H 2.652794 4.089296 3.243321 4.189388 3.113054 20 H 3.137680 3.101079 2.541194 2.834087 2.126452 21 H 2.921677 2.618543 3.077310 1.769306 2.671794 22 H 2.160183 4.876077 1.763928 2.401763 4.608513 23 H 1.110227 5.697777 2.839599 4.170894 5.249474 24 H 2.169811 4.066061 3.871882 4.010538 3.765363 11 12 13 14 15 11 C 0.000000 12 H 2.981727 0.000000 13 H 4.126339 2.493513 0.000000 14 C 1.470774 4.412406 5.153571 0.000000 15 C 2.448954 5.150510 5.437358 1.348987 0.000000 16 H 1.091288 3.036513 4.729311 2.158307 3.150936 17 H 2.192118 5.065297 5.973018 1.087703 2.136622 18 H 3.454170 6.226990 6.423609 2.136621 1.087703 19 H 2.126407 2.833924 2.539829 2.763310 3.176335 20 H 3.113128 4.188775 3.240582 3.176658 2.763548 21 H 3.764837 4.010711 3.871828 4.367114 3.966433 22 H 5.248884 4.169951 2.840527 6.079686 5.828070 23 H 4.608666 2.401351 1.763916 5.828171 6.079933 24 H 2.671941 1.769305 3.077364 3.966723 4.367568 16 17 18 19 20 16 H 0.000000 17 H 2.626183 0.000000 18 H 4.085515 2.507105 0.000000 19 H 3.101069 3.526849 4.122856 0.000000 20 H 4.089249 4.123269 3.527119 1.818840 0.000000 21 H 4.065219 5.439705 4.835772 3.695890 3.025681 22 H 5.696562 7.125036 6.722922 4.219293 3.709303 23 H 4.876515 6.722893 7.125245 3.708898 4.218342 24 H 2.618691 4.836002 5.440201 3.025777 3.695528 21 22 23 24 21 H 0.000000 22 H 2.490002 0.000000 23 H 3.421808 2.221745 0.000000 24 H 2.475877 3.419981 2.490663 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2077752 1.1131791 0.7973064 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.5312457733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000109 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.641871994508E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.53D-03 Max=7.86D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.31D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.59D-04 Max=2.21D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.10D-05 Max=3.68D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=7.02D-06 Max=7.59D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.44D-06 Max=1.33D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.35D-07 Max=2.51D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 40 RMS=4.89D-08 Max=4.76D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=9.07D-09 Max=7.71D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319852 -0.000046532 0.000900296 2 6 0.000290799 -0.001837896 -0.000077017 3 6 -0.000327851 -0.002482609 -0.001089288 4 6 -0.000327687 0.002483901 -0.001089346 5 6 0.000290244 0.001836445 -0.000078693 6 6 -0.001322646 0.000046903 0.000902864 7 1 -0.000019613 0.000550042 -0.000377912 8 1 -0.000199130 0.000033367 0.000100079 9 1 0.000128418 -0.000127126 0.000101799 10 6 0.000187139 0.001141313 -0.002609320 11 6 0.000187677 -0.001142176 -0.002607475 12 1 0.000128359 0.000126997 0.000101282 13 1 -0.000200201 -0.000033569 0.000100269 14 6 0.000997661 -0.000012847 0.002322135 15 6 0.000997627 0.000013735 0.002320843 16 1 -0.000019518 -0.000550307 -0.000377630 17 1 0.000287622 0.000023624 0.000602933 18 1 0.000287601 -0.000023384 0.000602718 19 1 -0.000080124 0.000396201 -0.000027330 20 1 -0.000080162 -0.000395821 -0.000027318 21 1 0.000093153 -0.000245616 -0.000030930 22 1 -0.000036261 0.000032616 0.000183491 23 1 -0.000036359 -0.000032313 0.000184484 24 1 0.000093102 0.000245051 -0.000030936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609320 RMS 0.000901706 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 = 0.000000072 at pt 70 Maximum DWI gradient std dev = 0.008453979 at pt 36 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 3.28523 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387837 -0.772878 0.200427 2 6 0 1.195918 -1.536160 -0.400442 3 6 0 -0.096293 -1.298380 0.320528 4 6 0 -0.096510 1.298547 0.320337 5 6 0 1.195957 1.536239 -0.400209 6 6 0 2.387503 0.772865 0.201292 7 1 0 -1.428042 -1.934845 -1.217993 8 1 0 2.526412 -1.114370 1.246852 9 1 0 1.433427 -2.620807 -0.409334 10 6 0 -1.297792 -1.417590 -0.266285 11 6 0 -1.297872 1.417434 -0.266811 12 1 0 1.433536 2.620869 -0.409004 13 1 0 2.524658 1.113308 1.248244 14 6 0 -2.486659 0.674278 0.180146 15 6 0 -2.486593 -0.674348 0.180473 16 1 0 -1.427997 1.934303 -1.218735 17 1 0 -3.371624 1.255324 0.428794 18 1 0 -3.371497 -1.255358 0.429421 19 1 0 -0.000266 0.923534 1.342548 20 1 0 0.000255 -0.923046 1.342581 21 1 0 1.081781 -1.246564 -1.466928 22 1 0 3.297787 -1.109326 -0.339535 23 1 0 3.297981 1.110261 -0.337185 24 1 0 1.082253 1.246634 -1.466728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537632 0.000000 3 C 2.541944 1.498715 0.000000 4 C 3.236844 3.197727 2.596926 0.000000 5 C 2.667089 3.072400 3.197568 1.498719 0.000000 6 C 1.545744 2.667125 3.236281 2.541817 1.537636 7 H 4.233558 2.777140 2.132062 3.820243 4.427478 8 H 1.109426 2.159096 2.787565 3.682434 3.392441 9 H 2.167382 1.110382 2.149780 4.270182 4.163833 10 C 3.770588 2.500130 1.342445 3.027309 3.868052 11 C 4.312798 3.867890 3.027277 1.342441 2.500219 12 H 3.577656 4.163824 4.270024 2.149772 1.110380 13 H 2.162023 3.391666 3.680528 2.786727 2.159101 14 C 5.084819 4.334109 3.102408 2.474303 3.826415 15 C 4.875466 3.826365 2.474381 3.102317 4.334174 16 H 4.889114 4.427037 3.820079 2.132085 2.777332 17 H 6.110413 5.416868 4.154626 3.277194 4.650694 18 H 5.784043 4.650678 3.277296 4.154500 5.416913 19 H 3.144088 3.243296 2.447580 1.093075 2.200809 20 H 2.650964 2.200829 1.093064 2.447411 3.242701 21 H 2.170307 1.110984 2.141387 3.325699 2.982435 22 H 1.110300 2.145635 3.462832 4.213613 3.379406 23 H 2.159537 3.380268 4.213696 3.462710 2.145678 24 H 2.926155 2.982252 3.325710 2.141443 1.110973 6 7 8 9 10 6 C 0.000000 7 H 4.889217 0.000000 8 H 2.161978 4.731421 0.000000 9 H 3.577727 3.051635 2.491369 0.000000 10 C 4.312554 1.090993 4.123841 2.987934 0.000000 11 C 3.770488 3.487043 4.829737 4.877264 2.835025 12 H 2.167403 5.440370 4.229451 5.241676 4.877466 13 H 1.109424 5.567531 2.227680 4.228707 4.828082 14 C 4.875205 3.143722 5.428445 5.154818 2.447166 15 C 5.084453 2.159882 5.144026 4.416235 1.471478 16 H 4.233610 3.869148 5.568741 5.439844 3.487019 17 H 5.783776 4.082475 6.408705 6.230198 3.453749 18 H 6.109977 2.636796 5.955956 5.065102 2.193303 19 H 2.650774 4.094539 3.247509 4.205582 3.122944 20 H 3.142866 3.101662 2.535200 2.829413 2.125547 21 H 2.926767 2.614366 3.077180 1.769379 2.670798 22 H 2.159573 4.877153 1.763992 2.401100 4.606489 23 H 1.110299 5.690675 2.837864 4.171646 5.245587 24 H 2.170351 4.060204 3.876010 4.024736 3.768788 11 12 13 14 15 11 C 0.000000 12 H 2.988154 0.000000 13 H 4.123060 2.491939 0.000000 14 C 1.471484 4.416361 5.142654 0.000000 15 C 2.447176 5.154934 5.426646 1.348626 0.000000 16 H 1.090984 3.052115 4.731121 2.159930 3.143798 17 H 2.193306 5.065193 5.954646 1.087476 2.137423 18 H 3.453763 6.230284 6.406692 2.137422 1.087476 19 H 2.125501 2.829252 2.533801 2.755986 3.175763 20 H 3.122999 4.204959 3.244727 3.176074 2.756222 21 H 3.768278 4.024920 3.875958 4.374500 3.971731 22 H 5.244987 4.170685 2.838816 6.075453 5.823973 23 H 4.606645 2.400678 1.763979 5.824069 6.075697 24 H 2.670949 1.769379 3.077236 3.972017 4.374940 16 17 18 19 20 16 H 0.000000 17 H 2.636864 0.000000 18 H 4.082592 2.510683 0.000000 19 H 3.101652 3.508716 4.116622 0.000000 20 H 4.094471 4.117022 3.508989 1.846581 0.000000 21 H 4.059372 5.448488 4.840238 3.711240 3.027821 22 H 5.689438 7.117790 6.715055 4.223633 3.706471 23 H 4.877606 6.715013 7.117990 3.706049 4.222671 24 H 2.614525 4.840465 5.448966 3.027915 3.710855 21 22 23 24 21 H 0.000000 22 H 2.490086 0.000000 23 H 3.426731 2.219588 0.000000 24 H 2.493198 3.424865 2.490766 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1996304 1.1148805 0.7977633 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4861084655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000114 0.000000 0.000474 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.637330368982E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.51D-03 Max=7.79D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.24D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.57D-04 Max=2.13D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.08D-05 Max=3.61D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.93D-06 Max=7.44D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.42D-06 Max=1.32D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.28D-07 Max=2.42D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 40 RMS=4.76D-08 Max=4.61D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=8.81D-09 Max=7.67D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131223 -0.000037889 0.000856823 2 6 0.000278383 -0.001486275 -0.000128536 3 6 -0.000280119 -0.001985090 -0.001073367 4 6 -0.000280088 0.001986471 -0.001073434 5 6 0.000277865 0.001484736 -0.000130064 6 6 -0.001134079 0.000038141 0.000859762 7 1 -0.000021097 0.000486355 -0.000307961 8 1 -0.000184059 0.000027867 0.000092790 9 1 0.000105211 -0.000101650 0.000087018 10 6 0.000122551 0.001080205 -0.002232097 11 6 0.000122909 -0.001080858 -0.002230592 12 1 0.000105168 0.000101523 0.000086497 13 1 -0.000185149 -0.000028129 0.000093013 14 6 0.000852869 -0.000001459 0.002072083 15 6 0.000852877 0.000002323 0.002070905 16 1 -0.000021024 -0.000486612 -0.000307724 17 1 0.000262949 0.000018884 0.000519299 18 1 0.000262927 -0.000018683 0.000519100 19 1 -0.000068554 0.000347381 -0.000031821 20 1 -0.000068564 -0.000346987 -0.000031805 21 1 0.000093322 -0.000205037 -0.000031021 22 1 -0.000028118 0.000026312 0.000175550 23 1 -0.000028235 -0.000025985 0.000176605 24 1 0.000093281 0.000204456 -0.000031022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232097 RMS 0.000775124 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 = 0.000000064 at pt 47 Maximum DWI gradient std dev = 0.009634444 at pt 36 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 3.46777 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.383901 -0.772989 0.203579 2 6 0 1.196916 -1.541134 -0.401030 3 6 0 -0.097135 -1.305072 0.316669 4 6 0 -0.097352 1.305244 0.316478 5 6 0 1.196952 1.541207 -0.400803 6 6 0 2.383556 0.772976 0.204456 7 1 0 -1.429446 -1.915798 -1.233173 8 1 0 2.518557 -1.113265 1.251040 9 1 0 1.437783 -2.625124 -0.405927 10 6 0 -1.297378 -1.413669 -0.273996 11 6 0 -1.297457 1.413511 -0.274516 12 1 0 1.437890 2.625180 -0.405621 13 1 0 2.516754 1.112191 1.252446 14 6 0 -2.483669 0.674110 0.187512 15 6 0 -2.483603 -0.674177 0.187835 16 1 0 -1.429399 1.915244 -1.233908 17 1 0 -3.362685 1.257201 0.450982 18 1 0 -3.362558 -1.257226 0.451601 19 1 0 -0.002908 0.937605 1.341457 20 1 0 -0.002388 -0.937100 1.341489 21 1 0 1.085838 -1.254731 -1.468519 22 1 0 3.296918 -1.108337 -0.331996 23 1 0 3.297109 1.109287 -0.329598 24 1 0 1.086308 1.254775 -1.468318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537704 0.000000 3 C 2.539969 1.498460 0.000000 4 C 3.238582 3.208086 2.610316 0.000000 5 C 2.670136 3.082341 3.207917 1.498464 0.000000 6 C 1.545965 2.670175 3.238009 2.539835 1.537708 7 H 4.232244 2.780398 2.133084 3.814578 4.420598 8 H 1.109547 2.158505 2.784185 3.683148 3.394326 9 H 2.167266 1.110440 2.149572 4.280924 4.173289 10 C 3.767009 2.500776 1.342110 3.030051 3.868986 11 C 4.308335 3.868827 3.030011 1.342106 2.500866 12 H 3.579611 4.173279 4.280758 2.149565 1.110438 13 H 2.161406 3.393536 3.681203 2.783318 2.158510 14 C 5.078149 4.335942 3.103126 2.471735 3.826872 15 C 4.868532 3.826825 2.471812 3.103039 4.336001 16 H 4.882030 4.420154 3.814401 2.133107 2.780591 17 H 6.099683 5.417246 4.152963 3.268455 4.647202 18 H 5.772156 4.647191 3.268560 4.152840 5.417283 19 H 3.149247 3.258832 2.467523 1.093005 2.199880 20 H 2.648801 2.199899 1.092994 2.467341 3.258221 21 H 2.170934 1.110809 2.142161 3.337608 2.994935 22 H 1.110360 2.145248 3.461079 4.215087 3.381519 23 H 2.158979 3.382403 4.215173 3.460951 2.145293 24 H 2.931009 2.994736 3.337594 2.142218 1.110798 6 7 8 9 10 6 C 0.000000 7 H 4.882138 0.000000 8 H 2.161358 4.733086 0.000000 9 H 3.579684 3.067326 2.489845 0.000000 10 C 4.308086 1.090686 4.120356 2.994351 0.000000 11 C 3.766903 3.467094 4.824302 4.879486 2.827180 12 H 2.167288 5.433870 4.229461 5.250304 4.879684 13 H 1.109545 5.560532 2.225457 4.228700 4.822613 14 C 4.868259 3.136455 5.417386 5.158964 2.445219 15 C 5.077771 2.161511 5.132720 4.419957 1.472164 16 H 4.232291 3.831042 5.561762 5.433345 3.467063 17 H 5.771874 4.079425 6.391261 6.233076 3.453206 18 H 6.099232 2.647470 5.936947 5.064561 2.194524 19 H 2.648601 4.099468 3.251467 4.221609 3.132703 20 H 3.148004 3.102133 2.528711 2.824355 2.124596 21 H 2.931641 2.611331 3.077125 1.769447 2.670555 22 H 2.159016 4.878794 1.764049 2.400519 4.604796 23 H 1.110359 5.684005 2.836247 4.172379 5.241918 24 H 2.170980 4.054238 3.879930 4.038047 3.772129 11 12 13 14 15 11 C 0.000000 12 H 2.994571 0.000000 13 H 4.119541 2.490435 0.000000 14 C 1.472170 4.420081 5.131300 0.000000 15 C 2.445230 5.159075 5.415540 1.348287 0.000000 16 H 1.090677 3.067803 4.732755 2.161558 3.136526 17 H 2.194527 5.064648 5.935585 1.087235 2.138282 18 H 3.453219 6.233154 6.389194 2.138281 1.087236 19 H 2.124550 2.824197 2.527272 2.748671 3.175300 20 H 3.132738 4.220975 3.248630 3.175597 2.748904 21 H 3.771638 4.038243 3.879883 4.382265 3.977619 22 H 5.241307 4.171397 2.837226 6.071424 5.820063 23 H 4.604956 2.400084 1.764036 5.820153 6.071664 24 H 2.670711 1.769448 3.077184 3.977900 4.382689 16 17 18 19 20 16 H 0.000000 17 H 2.647541 0.000000 18 H 4.079536 2.514427 0.000000 19 H 3.102121 3.490442 4.110520 0.000000 20 H 4.099377 4.110907 3.490720 1.874705 0.000000 21 H 4.053419 5.457439 4.845110 3.726617 3.030061 22 H 5.682742 7.110495 6.707072 4.227904 3.703416 23 H 4.879264 6.707014 7.110683 3.702973 4.226927 24 H 2.611504 4.845334 5.457898 3.030152 3.726203 21 22 23 24 21 H 0.000000 22 H 2.490380 0.000000 23 H 3.431537 2.217626 0.000000 24 H 2.509506 3.429624 2.491082 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1921979 1.1165143 0.7982973 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4492011991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000115 0.000000 0.000494 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.633435779467E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.49D-03 Max=7.71D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.05D-03 Max=1.18D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.56D-04 Max=2.05D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.06D-05 Max=3.56D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.85D-06 Max=7.30D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.40D-06 Max=1.32D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.22D-07 Max=2.35D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 40 RMS=4.64D-08 Max=4.49D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=8.58D-09 Max=7.60D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950881 -0.000031046 0.000803128 2 6 0.000258902 -0.001157790 -0.000173804 3 6 -0.000237640 -0.001587892 -0.001012980 4 6 -0.000237779 0.001589384 -0.001013085 5 6 0.000258420 0.001156185 -0.000175162 6 6 -0.000953805 0.000031148 0.000806420 7 1 -0.000021422 0.000424511 -0.000244314 8 1 -0.000167255 0.000022298 0.000084125 9 1 0.000085694 -0.000077654 0.000064815 10 6 0.000069398 0.000987218 -0.001875566 11 6 0.000069566 -0.000987671 -0.001874423 12 1 0.000085671 0.000077526 0.000064303 13 1 -0.000168364 -0.000022621 0.000084376 14 6 0.000719661 0.000008438 0.001813339 15 6 0.000719725 -0.000007603 0.001812317 16 1 -0.000021368 -0.000424765 -0.000244119 17 1 0.000237173 0.000013746 0.000438749 18 1 0.000237157 -0.000013581 0.000438573 19 1 -0.000058037 0.000301642 -0.000034673 20 1 -0.000058017 -0.000301230 -0.000034651 21 1 0.000088072 -0.000159852 -0.000029189 22 1 -0.000021385 0.000020698 0.000164946 23 1 -0.000021525 -0.000020355 0.000166061 24 1 0.000088041 0.000159265 -0.000029185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875566 RMS 0.000658244 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 = 0.000000057 at pt 71 Maximum DWI gradient std dev = 0.011150497 at pt 36 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 = 0.18255 NET REACTION COORDINATE UP TO THIS POINT = 3.65032 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380014 -0.773091 0.207052 2 6 0 1.197991 -1.545618 -0.401918 3 6 0 -0.097953 -1.311406 0.312445 4 6 0 -0.098170 1.311586 0.312254 5 6 0 1.198025 1.545684 -0.401697 6 6 0 2.379655 0.773078 0.207945 7 1 0 -1.431082 -1.896448 -1.247956 8 1 0 2.510177 -1.112259 1.255560 9 1 0 1.441980 -2.628980 -0.403204 10 6 0 -1.297087 -1.409505 -0.281591 11 6 0 -1.297166 1.409346 -0.282108 12 1 0 1.442086 2.629027 -0.402925 13 1 0 2.508315 1.111166 1.256985 14 6 0 -2.480701 0.673953 0.195073 15 6 0 -2.480634 -0.674016 0.195391 16 1 0 -1.431032 1.895882 -1.248685 17 1 0 -3.353497 1.259141 0.473130 18 1 0 -3.353370 -1.259157 0.473741 19 1 0 -0.005482 0.951933 1.340180 20 1 0 -0.004960 -0.951406 1.340211 21 1 0 1.090244 -1.261952 -1.470286 22 1 0 3.296253 -1.107456 -0.323711 23 1 0 3.296439 1.108426 -0.321254 24 1 0 1.090714 1.261964 -1.470083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537797 0.000000 3 C 2.537953 1.498212 0.000000 4 C 3.240114 3.217715 2.622992 0.000000 5 C 2.672898 3.091301 3.217533 1.498216 0.000000 6 C 1.546169 2.672941 3.239527 2.537812 1.537801 7 H 4.231245 2.784042 2.134095 3.808200 4.413234 8 H 1.109661 2.157977 2.780552 3.683521 3.396013 9 H 2.167174 1.110498 2.149313 4.290921 4.181786 10 C 3.763624 2.501683 1.341800 3.032225 3.869516 11 C 4.303947 3.869363 3.032177 1.341795 2.501774 12 H 3.581367 4.181775 4.290745 2.149308 1.110496 13 H 2.160843 3.395204 3.681527 2.779649 2.157983 14 C 5.071551 4.337703 3.103694 2.469162 3.827411 15 C 4.861672 3.827369 2.469239 3.103611 4.337755 16 H 4.875106 4.412788 3.808008 2.134116 2.784236 17 H 6.088835 5.417419 4.151157 3.259722 4.643683 18 H 5.760127 4.643675 3.259829 4.151038 5.417446 19 H 3.154405 3.274295 2.487468 1.092965 2.198887 20 H 2.646496 2.198906 1.092955 2.487271 3.273663 21 H 2.171625 1.110624 2.142985 3.348562 3.006046 22 H 1.110407 2.144949 3.459324 4.216435 3.383458 23 H 2.158483 3.384367 4.216522 3.459188 2.144996 24 H 2.935392 3.005828 3.348518 2.143043 1.110613 6 7 8 9 10 6 C 0.000000 7 H 4.875216 0.000000 8 H 2.160793 4.734562 0.000000 9 H 3.581443 3.082969 2.488571 0.000000 10 C 4.303690 1.090380 4.116607 3.000733 0.000000 11 C 3.763510 3.446602 4.818586 4.881154 2.818851 12 H 2.167198 5.426703 4.229493 5.258007 4.881346 13 H 1.109659 5.553316 2.223426 4.228710 4.816854 14 C 4.861384 3.129056 5.405928 5.162822 2.443143 15 C 5.071159 2.163134 5.120958 4.423472 1.472834 16 H 4.231288 3.792330 5.554574 5.426179 3.446563 17 H 5.759828 4.076219 6.373257 6.235547 3.452550 18 H 6.088366 2.658113 5.917263 5.063677 2.195775 19 H 2.646285 4.104151 3.255240 4.237626 3.142416 20 H 3.153135 3.102505 2.521696 2.819110 2.123603 21 H 2.936049 2.609426 3.077150 1.769505 2.670977 22 H 2.158521 4.881028 1.764097 2.399934 4.603453 23 H 1.110407 5.677808 2.834783 4.173001 5.238515 24 H 2.171671 4.047761 3.883419 4.049823 3.775030 11 12 13 14 15 11 C 0.000000 12 H 3.000954 0.000000 13 H 4.115751 2.489186 0.000000 14 C 1.472840 4.423594 5.119482 0.000000 15 C 2.443153 5.162927 5.404023 1.347969 0.000000 16 H 1.090371 3.083444 4.734197 2.163181 3.129120 17 H 2.195779 5.063762 5.915840 1.086984 2.139188 18 H 3.452562 6.235617 6.371126 2.139187 1.086985 19 H 2.123556 2.818956 2.520208 2.741396 3.175001 20 H 3.142429 4.236976 3.252334 3.175284 2.741627 21 H 3.774563 4.050033 3.883377 4.390079 3.983883 22 H 5.237892 4.171991 2.835794 6.067598 5.816336 23 H 4.603618 2.399484 1.764083 5.816418 6.067833 24 H 2.671138 1.769506 3.077212 3.984157 4.390484 16 17 18 19 20 16 H 0.000000 17 H 2.658187 0.000000 18 H 4.076322 2.518298 0.000000 19 H 3.102492 3.472083 4.104630 0.000000 20 H 4.104036 4.105003 3.472366 1.903339 0.000000 21 H 4.046956 5.466224 4.850252 3.741740 3.032293 22 H 5.676516 7.103162 6.698986 4.232147 3.700134 23 H 4.881517 6.698912 7.103339 3.699667 4.231148 24 H 2.609612 4.850474 5.466661 3.032382 3.741291 21 22 23 24 21 H 0.000000 22 H 2.490979 0.000000 23 H 3.436024 2.215883 0.000000 24 H 2.523916 3.434053 2.491708 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1854288 1.1180748 0.7989081 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4200328880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000114 0.000000 0.000503 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.630149629586E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.47D-03 Max=7.63D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=1.13D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.55D-04 Max=1.98D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.05D-05 Max=3.51D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.77D-06 Max=7.18D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.39D-06 Max=1.31D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.16D-07 Max=2.28D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 38 RMS=4.53D-08 Max=4.37D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=8.37D-09 Max=7.50D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000783410 -0.000025378 0.000739322 2 6 0.000231531 -0.000854392 -0.000212105 3 6 -0.000198778 -0.001265453 -0.000916849 4 6 -0.000199117 0.001267069 -0.000917018 5 6 0.000231090 0.000852747 -0.000213266 6 6 -0.000786402 0.000025307 0.000742949 7 1 -0.000020179 0.000364097 -0.000186049 8 1 -0.000149503 0.000016911 0.000074212 9 1 0.000068964 -0.000055678 0.000038626 10 6 0.000029220 0.000869135 -0.001538916 11 6 0.000029205 -0.000869410 -0.001538164 12 1 0.000068967 0.000055547 0.000038138 13 1 -0.000150630 -0.000017298 0.000074481 14 6 0.000599977 0.000017034 0.001548773 15 6 0.000600115 -0.000016231 0.001547959 16 1 -0.000020140 -0.000364347 -0.000185891 17 1 0.000210650 0.000008264 0.000361450 18 1 0.000210639 -0.000008133 0.000361305 19 1 -0.000048312 0.000258878 -0.000035860 20 1 -0.000048258 -0.000258444 -0.000035824 21 1 0.000078535 -0.000113161 -0.000026364 22 1 -0.000016255 0.000015757 0.000152134 23 1 -0.000016423 -0.000015402 0.000153308 24 1 0.000078516 0.000112582 -0.000026350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548773 RMS 0.000549059 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 = 0.000000050 at pt 71 Maximum DWI gradient std dev = 0.013165151 at pt 36 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 = 0.18254 NET REACTION COORDINATE UP TO THIS POINT = 3.83286 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376170 -0.773184 0.210886 2 6 0 1.199124 -1.549488 -0.403186 3 6 0 -0.098738 -1.317492 0.307923 4 6 0 -0.098958 1.317681 0.307730 5 6 0 1.199156 1.549545 -0.402971 6 6 0 2.375795 0.773169 0.211799 7 1 0 -1.432928 -1.876833 -1.262323 8 1 0 2.501196 -1.111389 1.260438 9 1 0 1.446042 -2.632239 -0.401653 10 6 0 -1.296909 -1.405162 -0.289032 11 6 0 -1.296989 1.405001 -0.289545 12 1 0 1.446148 2.632277 -0.401404 13 1 0 2.499261 1.110271 1.261889 14 6 0 -2.477734 0.673807 0.202794 15 6 0 -2.477666 -0.673866 0.203109 16 1 0 -1.432877 1.876251 -1.263049 17 1 0 -3.344087 1.261117 0.495147 18 1 0 -3.343958 -1.261124 0.495750 19 1 0 -0.007967 0.966609 1.338757 20 1 0 -0.007441 -0.966054 1.338786 21 1 0 1.094864 -1.267728 -1.472206 22 1 0 3.295796 -1.106698 -0.314599 23 1 0 3.295977 1.107694 -0.312067 24 1 0 1.095333 1.267704 -1.472001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537911 0.000000 3 C 2.535913 1.497979 0.000000 4 C 3.241504 3.226619 2.635172 0.000000 5 C 2.675303 3.099032 3.226422 1.497984 0.000000 6 C 1.546353 2.675349 3.240897 2.535764 1.537914 7 H 4.230558 2.788005 2.135087 3.801245 4.405272 8 H 1.109764 2.157537 2.776584 3.683590 3.397471 9 H 2.167125 1.110550 2.149047 4.300246 4.189066 10 C 3.760429 2.502807 1.341513 3.033988 3.869576 11 C 4.299654 3.869432 3.033932 1.341508 2.502899 12 H 3.582876 4.189054 4.300057 2.149043 1.110548 13 H 2.160361 3.396637 3.681532 2.775640 2.157543 14 C 5.065000 4.339301 3.104182 2.466609 3.827974 15 C 4.854858 3.827935 2.466686 3.104103 4.339344 16 H 4.868350 4.404825 3.801036 2.135109 2.788202 17 H 6.077872 5.417312 4.149286 3.251029 4.640137 18 H 5.747965 4.640133 3.251140 4.149170 5.417328 19 H 3.159601 3.289707 2.507584 1.092953 2.197857 20 H 2.644042 2.197876 1.092942 2.507368 3.289047 21 H 2.172353 1.110434 2.143833 3.358231 3.015156 22 H 1.110441 2.144748 3.457575 4.217731 3.385163 23 H 2.158061 3.386105 4.217820 3.457431 2.144797 24 H 2.939026 3.014914 3.358150 2.143891 1.110423 6 7 8 9 10 6 C 0.000000 7 H 4.868462 0.000000 8 H 2.160308 4.735775 0.000000 9 H 3.582956 3.098364 2.487747 0.000000 10 C 4.299386 1.090078 4.112513 3.007022 0.000000 11 C 3.760306 3.425669 4.812576 4.882223 2.810163 12 H 2.167150 5.418702 4.229643 5.264516 4.882407 13 H 1.109762 5.545859 2.221662 4.228833 4.810787 14 C 4.854554 3.121530 5.394004 5.166364 2.440973 15 C 5.064590 2.164739 5.108663 4.426787 1.473493 16 H 4.230597 3.753084 5.547154 5.418179 3.425619 17 H 5.747646 4.072832 6.354667 6.237613 3.451799 18 H 6.077381 2.668698 5.896863 5.062547 2.197052 19 H 2.643818 4.108685 3.258851 4.253807 3.152200 20 H 3.158292 3.102789 2.514064 2.813878 2.122577 21 H 2.939714 2.608600 3.077265 1.769549 2.671960 22 H 2.158100 4.883863 1.764130 2.399260 4.602464 23 H 1.110440 5.672119 2.833511 4.173415 5.235416 24 H 2.172402 4.040320 3.886227 4.059335 3.777096 11 12 13 14 15 11 C 0.000000 12 H 3.007245 0.000000 13 H 4.111609 2.488391 0.000000 14 C 1.473499 4.426907 5.107118 0.000000 15 C 2.440982 5.166462 5.392027 1.347673 0.000000 16 H 1.090069 3.098837 4.735372 2.164785 3.121586 17 H 2.197056 5.062631 5.895368 1.086725 2.140125 18 H 3.451810 6.237674 6.352456 2.140123 1.086726 19 H 2.122530 2.813727 2.512516 2.734208 3.174944 20 H 3.152190 4.253136 3.255855 3.175212 2.734437 21 H 3.776656 4.059563 3.886192 4.397571 3.990278 22 H 5.234782 4.172369 2.834561 6.063954 5.812764 23 H 4.602634 2.398791 1.764115 5.812837 6.064183 24 H 2.672126 1.769550 3.077329 3.990546 4.397955 16 17 18 19 20 16 H 0.000000 17 H 2.668776 0.000000 18 H 4.072926 2.522242 0.000000 19 H 3.102775 3.453710 4.099060 0.000000 20 H 4.108541 4.099418 3.454001 1.932663 0.000000 21 H 4.039532 5.474470 4.855516 3.756329 3.034429 22 H 5.670793 7.095794 6.690803 4.236394 3.696598 23 H 4.884374 6.690709 7.095957 3.696102 4.235365 24 H 2.608800 4.855735 5.474881 3.034516 3.755836 21 22 23 24 21 H 0.000000 22 H 2.492005 0.000000 23 H 3.439979 2.214393 0.000000 24 H 2.535432 3.437935 2.492766 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1792984 1.1195682 0.7996058 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.3989711311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000108 0.000000 0.000502 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.627437008898E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.45D-03 Max=7.56D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=1.07D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.53D-04 Max=1.91D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-05 Max=3.45D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.70D-06 Max=7.06D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.38D-06 Max=1.31D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.12D-07 Max=2.23D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=4.43D-08 Max=4.27D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=8.17D-09 Max=7.39D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630545 -0.000020599 0.000665284 2 6 0.000197522 -0.000579879 -0.000241565 3 6 -0.000162187 -0.000997252 -0.000793853 4 6 -0.000162743 0.000998993 -0.000794112 5 6 0.000197134 0.000578223 -0.000242491 6 6 -0.000633598 0.000020350 0.000669234 7 1 -0.000017320 0.000305000 -0.000132638 8 1 -0.000131204 0.000011956 0.000063082 9 1 0.000054439 -0.000036111 0.000011663 10 6 0.000001927 0.000733661 -0.001222158 11 6 0.000001735 -0.000733779 -0.001221829 12 1 0.000054469 0.000035970 0.000011211 13 1 -0.000132345 -0.000012410 0.000063357 14 6 0.000492459 0.000024324 0.001281910 15 6 0.000492673 -0.000023554 0.001281344 16 1 -0.000017294 -0.000305254 -0.000132512 17 1 0.000183490 0.000002662 0.000287746 18 1 0.000183491 -0.000002559 0.000287641 19 1 -0.000039141 0.000218516 -0.000035723 20 1 -0.000039052 -0.000218058 -0.000035667 21 1 0.000065941 -0.000067999 -0.000023039 22 1 -0.000012793 0.000011489 0.000137443 23 1 -0.000012998 -0.000011130 0.000138677 24 1 0.000065938 0.000067441 -0.000023008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281910 RMS 0.000446624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 71 Maximum DWI gradient std dev = 0.015937503 at pt 36 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 = 0.18253 NET REACTION COORDINATE UP TO THIS POINT = 4.01539 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.372357 -0.773266 0.215130 2 6 0 1.200289 -1.552583 -0.404939 3 6 0 -0.099472 -1.323412 0.303174 4 6 0 -0.099696 1.323613 0.302979 5 6 0 1.200319 1.552629 -0.404730 6 6 0 2.371961 0.773249 0.216071 7 1 0 -1.434946 -1.857022 -1.276219 8 1 0 2.491496 -1.110703 1.265709 9 1 0 1.449979 -2.634736 -0.401838 10 6 0 -1.296826 -1.400708 -0.296256 11 6 0 -1.296908 1.400547 -0.296769 12 1 0 1.450088 2.634760 -0.401624 13 1 0 2.489469 1.109548 1.267196 14 6 0 -2.474744 0.673675 0.210633 15 6 0 -2.474675 -0.673729 0.210944 16 1 0 -1.434893 1.856422 -1.276947 17 1 0 -3.334499 1.263099 0.516904 18 1 0 -3.334367 -1.263097 0.517501 19 1 0 -0.010320 0.981723 1.337238 20 1 0 -0.009786 -0.981133 1.337265 21 1 0 1.099543 -1.271480 -1.474275 22 1 0 3.295553 -1.106086 -0.304540 23 1 0 3.295728 1.107116 -0.301910 24 1 0 1.100014 1.271413 -1.474065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538039 0.000000 3 C 2.533841 1.497772 0.000000 4 C 3.242787 3.234751 2.647025 0.000000 5 C 2.677254 3.105212 3.234532 1.497778 0.000000 6 C 1.546515 2.677305 3.242152 2.533682 1.538042 7 H 4.230155 2.792181 2.136051 3.793837 4.396571 8 H 1.109852 2.157206 2.772153 3.683343 3.398653 9 H 2.167141 1.110590 2.148816 4.308919 4.194802 10 C 3.757407 2.504089 1.341248 3.035478 3.869069 11 C 4.295464 3.868937 3.035414 1.341243 2.504181 12 H 3.584077 4.194788 4.308712 2.148814 1.110586 13 H 2.159987 3.397787 3.681202 2.771157 2.157212 14 C 5.058463 4.340625 3.104648 2.464103 3.828488 15 C 4.848056 3.828454 2.464180 3.104572 4.340656 16 H 4.861760 4.396123 3.793609 2.136072 2.792381 17 H 6.066799 5.416840 4.147423 3.242433 4.636573 18 H 5.735683 4.636572 3.242548 4.147310 5.416843 19 H 3.164848 3.305066 2.528020 1.092963 2.196823 20 H 2.641402 2.196841 1.092951 2.527782 3.304368 21 H 2.173100 1.110247 2.144681 3.366202 3.021534 22 H 1.110458 2.144661 3.455827 4.219032 3.386564 23 H 2.157725 3.387547 4.219120 3.455671 2.144713 24 H 2.941590 3.021265 3.366075 2.144741 1.110235 6 7 8 9 10 6 C 0.000000 7 H 4.861871 0.000000 8 H 2.159931 4.736595 0.000000 9 H 3.584162 3.113225 2.487598 0.000000 10 C 4.295179 1.089784 4.107946 3.013123 0.000000 11 C 3.757274 3.404429 4.806216 4.882615 2.801255 12 H 2.167169 5.409662 4.230014 5.269495 4.882790 13 H 1.109851 5.538098 2.220252 4.229169 4.804351 14 C 4.847731 3.113894 5.381518 5.169541 2.438748 15 C 5.058028 2.166305 5.095716 4.429893 1.474137 16 H 4.230190 3.713444 5.539446 5.409140 3.404366 17 H 5.735341 4.069244 6.335445 6.239265 3.450972 18 H 6.066279 2.679175 5.875689 5.061279 2.198343 19 H 2.641163 4.113173 3.262277 4.270320 3.162179 20 H 3.163487 3.102992 2.505658 2.808878 2.121533 21 H 2.942317 2.608777 3.077481 1.769574 2.673390 22 H 2.157767 4.887298 1.764145 2.398412 4.601827 23 H 1.110458 5.666980 2.832479 4.173515 5.232662 24 H 2.173150 4.031410 3.888067 4.065728 3.777870 11 12 13 14 15 11 C 0.000000 12 H 3.013348 0.000000 13 H 4.106984 2.488281 0.000000 14 C 1.474143 4.430014 5.094087 0.000000 15 C 2.438755 5.169632 5.379448 1.347403 0.000000 16 H 1.089775 3.113699 4.736148 2.166350 3.113940 17 H 2.198348 5.061366 5.874105 1.086462 2.141077 18 H 3.450981 6.239318 6.333131 2.141075 1.086463 19 H 2.121485 2.808730 2.504035 2.727181 3.175232 20 H 3.162143 4.269619 3.259161 3.175485 2.727411 21 H 3.777463 4.065977 3.888039 4.404324 3.996536 22 H 5.232014 4.172421 2.833577 6.060469 5.809319 23 H 4.602003 2.397921 1.764130 5.809382 6.060690 24 H 2.673562 1.769575 3.077547 3.996798 4.404683 16 17 18 19 20 16 H 0.000000 17 H 2.679260 0.000000 18 H 4.069329 2.526195 0.000000 19 H 3.102977 3.435445 4.093955 0.000000 20 H 4.112997 4.094299 3.435747 1.962856 0.000000 21 H 4.030642 5.481752 4.860740 3.770056 3.036390 22 H 5.665611 7.088399 6.682533 4.240658 3.692750 23 H 4.887835 6.682416 7.088547 3.692219 4.239587 24 H 2.608993 4.860959 5.482135 3.036476 3.769509 21 22 23 24 21 H 0.000000 22 H 2.493611 0.000000 23 H 3.443164 2.213204 0.000000 24 H 2.542893 3.441030 2.494414 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1738226 1.1210060 0.8004094 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.3872625822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000097 0.000000 0.000491 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.625262623149E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.43D-03 Max=7.50D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=1.01D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.52D-04 Max=1.84D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-05 Max=3.41D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.64D-06 Max=6.95D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.36D-06 Max=1.31D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.08D-07 Max=2.18D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=4.34D-08 Max=4.16D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=8.00D-09 Max=7.27D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491889 -0.000016746 0.000580544 2 6 0.000159565 -0.000340237 -0.000258554 3 6 -0.000127211 -0.000767516 -0.000653347 4 6 -0.000127991 0.000769368 -0.000653721 5 6 0.000159248 0.000338611 -0.000259198 6 6 -0.000494978 0.000016327 0.000584806 7 1 -0.000013129 0.000247387 -0.000084073 8 1 -0.000112331 0.000007705 0.000050663 9 1 0.000041749 -0.000019132 -0.000012878 10 6 -0.000013968 0.000588928 -0.000927120 11 6 -0.000014314 -0.000588924 -0.000927259 12 1 0.000041805 0.000018973 -0.000013277 13 1 -0.000113485 -0.000008232 0.000050923 14 6 0.000394078 0.000030090 0.001017413 15 6 0.000394366 -0.000029351 0.001017151 16 1 -0.000013107 -0.000247651 -0.000083971 17 1 0.000155678 -0.000002700 0.000218314 18 1 0.000155695 0.000002783 0.000218254 19 1 -0.000030428 0.000179826 -0.000034818 20 1 -0.000030302 -0.000179342 -0.000034729 21 1 0.000051605 -0.000027504 -0.000019229 22 1 -0.000011008 0.000007928 0.000120989 23 1 -0.000011271 -0.000007574 0.000122288 24 1 0.000051621 0.000026983 -0.000019169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017413 RMS 0.000350946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 72 Maximum DWI gradient std dev = 0.019897222 at pt 36 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 = 0.18249 NET REACTION COORDINATE UP TO THIS POINT = 4.19789 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368566 -0.773335 0.219843 2 6 0 1.201456 -1.554694 -0.407309 3 6 0 -0.100124 -1.329210 0.298279 4 6 0 -0.100355 1.329428 0.298081 5 6 0 1.201482 1.554726 -0.407105 6 6 0 2.368142 0.773312 0.220823 7 1 0 -1.437082 -1.837159 -1.289534 8 1 0 2.480936 -1.110255 1.271408 9 1 0 1.453788 -2.636254 -0.404407 10 6 0 -1.296813 -1.396222 -0.303169 11 6 0 -1.296900 1.396061 -0.303685 12 1 0 1.453904 2.636262 -0.404232 13 1 0 2.478789 1.109046 1.272947 14 6 0 -2.471725 0.673558 0.218525 15 6 0 -2.471652 -0.673605 0.218836 16 1 0 -1.437029 1.836534 -1.290269 17 1 0 -3.324821 1.265047 0.538203 18 1 0 -3.324684 -1.265036 0.538797 19 1 0 -0.012468 0.997320 1.335677 20 1 0 -0.011920 -0.996682 1.335701 21 1 0 1.104110 -1.272525 -1.476493 22 1 0 3.295536 -1.105653 -0.293387 23 1 0 3.295701 1.106727 -0.290627 24 1 0 1.104584 1.272406 -1.476278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538176 0.000000 3 C 2.531715 1.497601 0.000000 4 C 3.243965 3.241982 2.658638 0.000000 5 C 2.678622 3.109420 3.241733 1.497607 0.000000 6 C 1.546647 2.678678 3.243290 2.531543 1.538179 7 H 4.230000 2.796425 2.136965 3.786111 4.386979 8 H 1.109923 2.157008 2.767090 3.682727 3.399490 9 H 2.167250 1.110609 2.148668 4.316884 4.198569 10 C 3.754535 2.505456 1.341006 3.036804 3.867865 11 C 4.291387 3.867748 3.036731 1.341000 2.505550 12 H 3.584889 4.198553 4.316652 2.148669 1.110605 13 H 2.159753 3.398580 3.680470 2.766029 2.157016 14 C 5.051922 4.341547 3.105145 2.461684 3.828880 15 C 4.841246 3.828851 2.461762 3.105072 4.341564 16 H 4.855349 4.386530 3.785859 2.136986 2.796630 17 H 6.055660 5.415913 4.145649 3.234035 4.633027 18 H 5.723339 4.633030 3.234155 4.145538 5.415900 19 H 3.170115 3.320299 2.548846 1.092989 2.195829 20 H 2.638510 2.195846 1.092977 2.548580 3.319548 21 H 2.173844 1.110068 2.145510 3.371944 3.024305 22 H 1.110456 2.144711 3.454063 4.220370 3.387567 23 H 2.157496 3.388604 4.220453 3.453892 2.144766 24 H 2.942709 3.024000 3.371762 2.145572 1.110056 6 7 8 9 10 6 C 0.000000 7 H 4.855457 0.000000 8 H 2.159693 4.736842 0.000000 9 H 3.584981 3.127160 2.488385 0.000000 10 C 4.291077 1.089503 4.102738 3.018897 0.000000 11 C 3.754391 3.383084 4.799435 4.882212 2.792283 12 H 2.167281 5.399356 4.230715 5.272515 4.882374 13 H 1.109922 5.529962 2.219302 4.229824 4.797466 14 C 4.840895 3.106192 5.368370 5.172286 2.436507 15 C 5.051453 2.167804 5.081997 4.432776 1.474758 16 H 4.230031 3.673693 5.531383 5.398834 3.383007 17 H 5.722968 4.065448 6.315573 6.240494 3.450083 18 H 6.055100 2.689454 5.853709 5.060007 2.199631 19 H 2.638254 4.117709 3.265435 4.287267 3.172443 20 H 3.168678 3.103119 2.496269 2.804366 2.120490 21 H 2.943485 2.609870 3.077815 1.769577 2.675149 22 H 2.157540 4.891327 1.764136 2.397311 4.601542 23 H 1.110456 5.662465 2.831749 4.173187 5.230305 24 H 2.173896 4.020489 3.888598 4.067982 3.776833 11 12 13 14 15 11 C 0.000000 12 H 3.019127 0.000000 13 H 4.101704 2.489118 0.000000 14 C 1.474764 4.432899 5.080260 0.000000 15 C 2.436512 5.172371 5.366177 1.347163 0.000000 16 H 1.089495 3.127638 4.736343 2.167849 3.106226 17 H 2.199638 5.060101 5.852014 1.086199 2.142024 18 H 3.450090 6.240540 6.313125 2.142022 1.086200 19 H 2.120440 2.804222 2.494550 2.720439 3.175989 20 H 3.172377 4.286523 3.262155 3.176228 2.720671 21 H 3.776463 4.068256 3.888579 4.409866 4.002364 22 H 5.229640 4.172028 2.832908 6.057139 5.805987 23 H 4.601724 2.396789 1.764119 5.806037 6.057350 24 H 2.675329 1.769578 3.077883 4.002619 4.410196 16 17 18 19 20 16 H 0.000000 17 H 2.689547 0.000000 18 H 4.065520 2.530083 0.000000 19 H 3.103102 3.417502 4.089504 0.000000 20 H 4.117495 4.089833 3.417818 1.994002 0.000000 21 H 4.019740 5.487595 4.865765 3.782491 3.038100 22 H 5.661043 7.081023 6.674223 4.244907 3.688504 23 H 4.891895 6.674079 7.081151 3.687929 4.243775 24 H 2.610102 4.865985 5.487946 3.038185 3.781873 21 22 23 24 21 H 0.000000 22 H 2.495983 0.000000 23 H 3.445314 2.212381 0.000000 24 H 2.544931 3.443061 2.496840 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1690786 1.1223963 0.8013437 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.3870009527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000079 -0.000001 0.000467 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.623587615189E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.42D-03 Max=7.45D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=9.61D-03 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.51D-04 Max=1.78D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-05 Max=3.36D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.58D-06 Max=6.85D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.35D-06 Max=1.31D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.05D-07 Max=2.14D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=4.26D-08 Max=4.07D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=7.85D-09 Max=7.15D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365859 -0.000014135 0.000484179 2 6 0.000121122 -0.000144014 -0.000257584 3 6 -0.000094184 -0.000564917 -0.000505270 4 6 -0.000095182 0.000566859 -0.000505791 5 6 0.000120913 0.000142464 -0.000257884 6 6 -0.000368958 0.000013583 0.000488755 7 1 -0.000008176 0.000191827 -0.000041027 8 1 -0.000092518 0.000004429 0.000036770 9 1 0.000030589 -0.000004669 -0.000031581 10 6 -0.000021089 0.000443054 -0.000658138 11 6 -0.000021547 -0.000442980 -0.000658798 12 1 0.000030668 0.000004477 -0.000031910 13 1 -0.000093683 -0.000005037 0.000036977 14 6 0.000301885 0.000034050 0.000761353 15 6 0.000302235 -0.000033336 0.000761447 16 1 -0.000008150 -0.000192112 -0.000040934 17 1 0.000127240 -0.000007358 0.000154347 18 1 0.000127279 0.000007433 0.000154342 19 1 -0.000022264 0.000142095 -0.000033723 20 1 -0.000022097 -0.000141585 -0.000033583 21 1 0.000036968 0.000004766 -0.000014353 22 1 -0.000010926 0.000005153 0.000102635 23 1 -0.000011276 -0.000004816 0.000104011 24 1 0.000037010 -0.000005232 -0.000014240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761447 RMS 0.000262755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 72 Maximum DWI gradient std dev = 0.025807801 at pt 36 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 = 0.18244 NET REACTION COORDINATE UP TO THIS POINT = 4.38032 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.364812 -0.773387 0.225074 2 6 0 1.202595 -1.555562 -0.410431 3 6 0 -0.100650 -1.334859 0.293330 4 6 0 -0.100893 1.335102 0.293125 5 6 0 1.202618 1.555577 -0.410229 6 6 0 2.364349 0.773353 0.226110 7 1 0 -1.439282 -1.817508 -1.302071 8 1 0 2.469405 -1.110110 1.277555 9 1 0 1.457441 -2.636529 -0.410040 10 6 0 -1.296851 -1.391800 -0.309633 11 6 0 -1.296944 1.391640 -0.310161 12 1 0 1.457569 2.636515 -0.409909 13 1 0 2.467092 1.108819 1.279174 14 6 0 -2.468696 0.673459 0.226376 15 6 0 -2.468618 -0.673498 0.226690 16 1 0 -1.439230 1.816848 -1.302826 17 1 0 -3.315219 1.266919 0.558741 18 1 0 -3.315074 -1.266896 0.559340 19 1 0 -0.014305 1.013319 1.334116 20 1 0 -0.013730 -1.012614 1.334138 21 1 0 1.108378 -1.270111 -1.478859 22 1 0 3.295764 -1.105438 -0.281015 23 1 0 3.295918 1.106575 -0.278070 24 1 0 1.108860 1.269930 -1.478632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538315 0.000000 3 C 2.529508 1.497476 0.000000 4 C 3.245006 3.248078 2.669961 0.000000 5 C 2.679250 3.111139 3.247788 1.497484 0.000000 6 C 1.546741 2.679310 3.244271 2.529323 1.538318 7 H 4.230070 2.800563 2.137801 3.778212 4.376382 8 H 1.109972 2.156972 2.761230 3.681657 3.399890 9 H 2.167485 1.110602 2.148656 4.323968 4.199844 10 C 3.751816 2.506832 1.340785 3.038030 3.865811 11 C 4.287456 3.865715 3.037947 1.340779 2.506930 12 H 3.585209 4.199824 4.323702 2.148660 1.110597 13 H 2.159696 3.398918 3.679232 2.760081 2.156982 14 C 5.045410 4.341939 3.105715 2.459414 3.829092 15 C 4.834463 3.829068 2.459495 3.105641 4.341937 16 H 4.849178 4.375929 3.777932 2.137822 2.800776 17 H 6.044579 5.414456 4.144049 3.226002 4.629587 18 H 5.711076 4.629591 3.226129 4.143938 5.414421 19 H 3.175294 3.335182 2.569948 1.093025 2.194923 20 H 2.635283 2.194939 1.093013 2.569645 3.334355 21 H 2.174569 1.109909 2.146298 3.374819 3.022477 22 H 1.110430 2.144928 3.452265 4.221748 3.388061 23 H 2.157399 3.389173 4.221821 3.452074 2.144988 24 H 2.941968 3.022126 3.374566 2.146364 1.109896 6 7 8 9 10 6 C 0.000000 7 H 4.849280 0.000000 8 H 2.159631 4.736319 0.000000 9 H 3.585313 3.139669 2.490382 0.000000 10 C 4.287108 1.089242 4.096730 3.024162 0.000000 11 C 3.751658 3.361960 4.792179 4.880857 2.783440 12 H 2.167520 5.387580 4.231849 5.273044 4.881004 13 H 1.109971 5.521411 2.218931 4.230895 4.790059 14 C 4.834077 3.098509 5.354525 5.174514 2.434300 15 C 5.044894 2.169194 5.067447 4.435409 1.475343 16 H 4.230099 3.634356 5.522941 5.387052 3.361863 17 H 5.710669 4.061459 6.295144 6.241292 3.449154 18 H 6.043965 2.699374 5.831005 5.058902 2.200895 19 H 2.635006 4.122333 3.268175 4.304592 3.182991 20 H 3.173746 3.103168 2.485693 2.800643 2.119472 21 H 2.942810 2.611794 3.078281 1.769553 2.677130 22 H 2.157445 4.895943 1.764095 2.395896 4.601623 23 H 1.110430 5.658706 2.831393 4.172319 5.228422 24 H 2.174624 4.007053 3.887447 4.064951 3.773435 11 12 13 14 15 11 C 0.000000 12 H 3.024402 0.000000 13 H 4.095601 2.491183 0.000000 14 C 1.475350 4.435539 5.065563 0.000000 15 C 2.434301 5.174591 5.352160 1.346957 0.000000 16 H 1.089234 3.140159 4.735755 2.169239 3.098529 17 H 2.200903 5.059010 5.829163 1.085938 2.142944 18 H 3.449158 6.241329 6.292506 2.142941 1.085940 19 H 2.119419 2.800500 2.483842 2.714153 3.177326 20 H 3.182890 4.303784 3.264656 3.177551 2.714390 21 H 3.773109 4.065257 3.887436 4.413700 4.007461 22 H 5.227735 4.171065 2.832635 6.054000 5.802795 23 H 4.601812 2.395334 1.764076 5.802829 6.054198 24 H 2.677319 1.769554 3.078351 4.007710 4.413999 16 17 18 19 20 16 H 0.000000 17 H 2.699479 0.000000 18 H 4.061518 2.533815 0.000000 19 H 3.103149 3.400228 4.085920 0.000000 20 H 4.122072 4.086237 3.400565 2.025933 0.000000 21 H 4.006321 5.491497 4.870441 3.793059 3.039471 22 H 5.657209 7.073780 6.665992 4.249040 3.683760 23 H 4.896553 6.665815 7.073884 3.683126 4.247817 24 H 2.612047 4.870664 5.491813 3.039556 3.792346 21 22 23 24 21 H 0.000000 22 H 2.499321 0.000000 23 H 3.446137 2.212015 0.000000 24 H 2.540041 3.443720 2.500251 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1652257 1.1237329 0.8024337 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4009624941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000053 -0.000001 0.000429 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.622368315192E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.40D-03 Max=7.41D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=9.10D-03 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.51D-04 Max=1.72D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-05 Max=3.32D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.53D-06 Max=6.76D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.34D-06 Max=1.31D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.02D-07 Max=2.10D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=4.19D-08 Max=3.98D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=7.72D-09 Max=7.03D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251157 -0.000013271 0.000374833 2 6 0.000085668 -0.000002933 -0.000231730 3 6 -0.000064294 -0.000382900 -0.000359741 4 6 -0.000065487 0.000384885 -0.000360449 5 6 0.000085627 0.000001520 -0.000231611 6 6 -0.000254218 0.000012670 0.000379748 7 1 -0.000003221 0.000139088 -0.000004942 8 1 -0.000071196 0.000002419 0.000021236 9 1 0.000020663 0.000007646 -0.000040829 10 6 -0.000022522 0.000304119 -0.000422409 11 6 -0.000023022 -0.000304047 -0.000423651 12 1 0.000020759 -0.000007894 -0.000041070 13 1 -0.000072374 -0.000003128 0.000021324 14 6 0.000214396 0.000035636 0.000521315 15 6 0.000214785 -0.000034935 0.000521841 16 1 -0.000003177 -0.000139415 -0.000004833 17 1 0.000098477 -0.000010780 0.000097569 18 1 0.000098547 0.000010866 0.000097625 19 1 -0.000014961 0.000104927 -0.000032835 20 1 -0.000014751 -0.000104385 -0.000032610 21 1 0.000023500 0.000024802 -0.000007235 22 1 -0.000012557 0.000003280 0.000081999 23 1 -0.000013062 -0.000002980 0.000083487 24 1 0.000023575 -0.000025191 -0.000007034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521841 RMS 0.000183103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 72 Maximum DWI gradient std dev = 0.035197009 at pt 36 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 = 0.18236 NET REACTION COORDINATE UP TO THIS POINT = 4.56268 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361158 -0.773419 0.230831 2 6 0 1.203681 -1.554923 -0.414400 3 6 0 -0.101000 -1.340229 0.288416 4 6 0 -0.101266 1.340510 0.288197 5 6 0 1.203701 1.554915 -0.414195 6 6 0 2.360636 0.773366 0.231962 7 1 0 -1.441516 -1.798513 -1.313549 8 1 0 2.456919 -1.110342 1.284111 9 1 0 1.460874 -2.635284 -0.419273 10 6 0 -1.296931 -1.387559 -0.315476 11 6 0 -1.297036 1.387400 -0.316034 12 1 0 1.461026 2.635238 -0.419186 13 1 0 2.454353 1.108912 1.285865 14 6 0 -2.465721 0.673382 0.234054 15 6 0 -2.465634 -0.673409 0.234381 16 1 0 -1.441462 1.797796 -1.314350 17 1 0 -3.305942 1.268664 0.578124 18 1 0 -3.305784 -1.268625 0.578748 19 1 0 -0.015714 1.029410 1.332560 20 1 0 -0.015092 -1.028602 1.332579 21 1 0 1.112179 -1.263589 -1.481338 22 1 0 3.296262 -1.105484 -0.267411 23 1 0 3.296403 1.106718 -0.264173 24 1 0 1.112683 1.263327 -1.481092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538449 0.000000 3 C 2.527215 1.497410 0.000000 4 C 3.245846 3.252701 2.680739 0.000000 5 C 2.678974 3.109838 3.252348 1.497419 0.000000 6 C 1.546785 2.679041 3.245016 2.527010 1.538453 7 H 4.230396 2.804438 2.138527 3.770321 4.364801 8 H 1.109994 2.157127 2.754489 3.680059 3.399764 9 H 2.167876 1.110563 2.148823 4.329865 4.198086 10 C 3.749298 2.508158 1.340588 3.039144 3.862779 11 C 4.283758 3.862710 3.039049 1.340582 2.508263 12 H 3.584927 4.198059 4.329546 2.148830 1.110558 13 H 2.159850 3.398691 3.677368 2.753210 2.157140 14 C 5.039048 4.341699 3.106363 2.457364 3.829097 15 C 4.827830 3.829081 2.457451 3.106285 4.341671 16 H 4.843413 4.364335 3.770000 2.138549 2.804667 17 H 6.033800 5.412435 4.142693 3.218566 4.626394 18 H 5.699167 4.626400 3.218704 4.142576 5.412372 19 H 3.180176 3.349264 2.590888 1.093068 2.194148 20 H 2.631640 2.194164 1.093054 2.590531 3.348318 21 H 2.175256 1.109778 2.147023 3.374172 3.015151 22 H 1.110375 2.145343 3.450426 4.223125 3.387931 23 H 2.157459 3.389157 4.223181 3.450207 2.145411 24 H 2.938997 3.014739 3.373825 2.147094 1.109764 6 7 8 9 10 6 C 0.000000 7 H 4.843503 0.000000 8 H 2.159779 4.734893 0.000000 9 H 3.585048 3.150203 2.493806 0.000000 10 C 4.283350 1.089007 4.089856 3.028709 0.000000 11 C 3.749120 3.341549 4.784491 4.878391 2.774959 12 H 2.167916 5.374270 4.233485 5.270521 4.878522 13 H 1.109993 5.512519 2.219257 4.232434 4.782133 14 C 4.827393 3.091009 5.340101 5.176123 2.432187 15 C 5.038457 2.170430 5.052166 4.437756 1.475880 16 H 4.230424 3.596309 5.514222 5.373724 3.341426 17 H 5.698707 4.057350 6.274445 6.241646 3.448213 18 H 6.033101 2.708701 5.807868 5.058144 2.202106 19 H 2.631333 4.126979 3.270290 4.321945 3.193632 20 H 3.178447 3.103134 2.473837 2.798014 2.118501 21 H 2.939937 2.614508 3.078883 1.769496 2.679256 22 H 2.157509 4.901146 1.764013 2.394160 4.602098 23 H 1.110375 5.655920 2.831479 4.170827 5.227119 24 H 2.175317 3.990848 3.884279 4.055596 3.767241 11 12 13 14 15 11 C 0.000000 12 H 3.028968 0.000000 13 H 4.088588 2.494707 0.000000 14 C 1.475887 4.437899 5.050061 0.000000 15 C 2.432183 5.176192 5.337468 1.346792 0.000000 16 H 1.088999 3.150724 4.734242 2.170477 3.091012 17 H 2.202117 5.058275 5.805809 1.085687 2.143811 18 H 3.448213 6.241674 6.271513 2.143808 1.085689 19 H 2.118445 2.797867 2.471787 2.708506 3.179261 20 H 3.193489 4.321033 3.266391 3.179479 2.708756 21 H 3.766960 4.055947 3.884277 4.415404 4.011577 22 H 5.226396 4.169427 2.832848 6.051139 5.799822 23 H 4.602299 2.393535 1.763992 5.799835 6.051321 24 H 2.679459 1.769498 3.078956 4.011825 4.415671 16 17 18 19 20 16 H 0.000000 17 H 2.708824 0.000000 18 H 4.057396 2.537290 0.000000 19 H 3.103113 3.384084 4.083352 0.000000 20 H 4.126656 4.083667 3.384454 2.058012 0.000000 21 H 3.990118 5.493040 4.874666 3.801054 3.040409 22 H 5.654303 7.066867 6.658048 4.252865 3.678443 23 H 4.901819 6.657827 7.066940 3.677724 4.251495 24 H 2.614788 4.874900 5.493321 3.040499 3.800205 21 22 23 24 21 H 0.000000 22 H 2.503765 0.000000 23 H 3.445386 2.212204 0.000000 24 H 2.526916 3.442717 2.504806 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1625033 1.1249848 0.8036942 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4320410692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= 0.000020 -0.000001 0.000375 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=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.621559001690E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.39D-03 Max=7.41D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=8.62D-03 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.50D-04 Max=1.66D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=3.00D-05 Max=3.28D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.49D-06 Max=6.68D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.33D-06 Max=1.31D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=2.00D-07 Max=2.06D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=4.12D-08 Max=3.90D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148192 -0.000014643 0.000250944 2 6 0.000055789 0.000069205 -0.000174570 3 6 -0.000039230 -0.000220749 -0.000225377 4 6 -0.000040578 0.000222724 -0.000226330 5 6 0.000056043 -0.000070415 -0.000173939 6 6 -0.000151162 0.000014169 0.000256301 7 1 0.000000960 0.000090246 0.000022199 8 1 -0.000047893 0.000001914 0.000004203 9 1 0.000011659 0.000018150 -0.000037334 10 6 -0.000021149 0.000179271 -0.000228144 11 6 -0.000021590 -0.000179307 -0.000230059 12 1 0.000011769 -0.000018489 -0.000037467 13 1 -0.000049107 -0.000002775 0.000004020 14 6 0.000132674 0.000034416 0.000304983 15 6 0.000133054 -0.000033715 0.000306032 16 1 0.000001048 -0.000090650 0.000022389 17 1 0.000070285 -0.000012593 0.000049766 18 1 0.000070400 0.000012721 0.000049887 19 1 -0.000008950 0.000068514 -0.000031931 20 1 -0.000008692 -0.000067928 -0.000031554 21 1 0.000012525 0.000028654 0.000003429 22 1 -0.000015743 0.000002430 0.000058542 23 1 -0.000016564 -0.000002206 0.000060239 24 1 0.000012643 -0.000028944 0.000003774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306032 RMS 0.000112469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 37 Maximum DWI gradient std dev = 0.052411056 at pt 48 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 = 0.18228 NET REACTION COORDINATE UP TO THIS POINT = 4.74496 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357723 -0.773434 0.237036 2 6 0 1.204709 -1.552619 -0.419199 3 6 0 -0.101140 -1.345064 0.283581 4 6 0 -0.101452 1.345416 0.283327 5 6 0 1.204732 1.552575 -0.418971 6 6 0 2.357089 0.773339 0.238371 7 1 0 -1.443834 -1.780799 -1.323645 8 1 0 2.443747 -1.111033 1.290930 9 1 0 1.463991 -2.632337 -0.432163 10 6 0 -1.297075 -1.383629 -0.320549 11 6 0 -1.297200 1.383464 -0.321191 12 1 0 1.464199 2.632240 -0.432120 13 1 0 2.440675 1.109306 1.292983 14 6 0 -2.462892 0.673334 0.241424 15 6 0 -2.462789 -0.673338 0.241796 16 1 0 -1.443767 1.779961 -1.324572 17 1 0 -3.297267 1.270244 0.596001 18 1 0 -3.297080 -1.270170 0.596710 19 1 0 -0.016632 1.044982 1.330921 20 1 0 -0.015900 -1.043978 1.330936 21 1 0 1.115439 -1.252763 -1.483863 22 1 0 3.297042 -1.105789 -0.252815 23 1 0 3.297176 1.107224 -0.248966 24 1 0 1.116013 1.252381 -1.483570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538576 0.000000 3 C 2.524864 1.497405 0.000000 4 C 3.246415 3.255489 2.690480 0.000000 5 C 2.677695 3.105194 3.255026 1.497416 0.000000 6 C 1.546773 2.677771 3.245392 2.524623 1.538582 7 H 4.231116 2.808000 2.139127 3.762654 4.352553 8 H 1.109985 2.157488 2.746994 3.677967 3.399077 9 H 2.168434 1.110489 2.149185 4.334173 4.192955 10 C 3.747104 2.509425 1.340418 3.040044 3.858759 11 C 4.280454 3.858722 3.039929 1.340411 2.509546 12 H 3.583959 4.192916 4.333758 2.149196 1.110483 13 H 2.160235 3.397797 3.674732 2.745463 2.157506 14 C 5.033040 4.340805 3.107021 2.455575 3.828924 15 C 4.821554 3.828916 2.455677 3.106928 4.340739 16 H 4.838365 4.352036 3.762258 2.139154 2.808268 17 H 6.023652 5.409896 4.141578 3.211954 4.623622 18 H 5.687962 4.623630 3.212116 4.141441 5.409789 19 H 3.184460 3.361863 2.610820 1.093118 2.193514 20 H 2.627527 2.193531 1.093102 2.610365 3.360685 21 H 2.175895 1.109681 2.147660 3.369617 3.001981 22 H 1.110286 2.145972 3.448567 4.224407 3.387073 23 H 2.157694 3.388534 4.224438 3.448296 2.146056 24 H 2.933641 3.001462 3.369125 2.147743 1.109666 6 7 8 9 10 6 C 0.000000 7 H 4.838443 0.000000 8 H 2.160150 4.732639 0.000000 9 H 3.584113 3.158370 2.498667 0.000000 10 C 4.279932 1.088799 4.082269 3.032362 0.000000 11 C 3.746891 3.322495 4.776623 4.874745 2.767092 12 H 2.168484 5.359700 4.235623 5.264576 4.874862 13 H 1.109986 5.503531 2.220342 4.234375 4.773781 14 C 4.821020 3.083941 5.325461 5.177026 2.430234 15 C 5.032307 2.171485 5.036503 4.439764 1.476359 16 H 4.231145 3.560760 5.505585 5.359088 3.322331 17 H 5.687404 4.053285 6.254011 6.241541 3.447299 18 H 6.022787 2.717173 5.784838 5.057853 2.203237 19 H 2.627168 4.131423 3.271615 4.338592 3.203909 20 H 3.182360 3.103014 2.460886 2.796691 2.117587 21 H 2.934770 2.618085 3.079605 1.769402 2.681539 22 H 2.157752 4.906956 1.763885 2.392193 4.603009 23 H 1.110288 5.654448 2.832011 4.168746 5.226530 24 H 2.175967 3.972225 3.878975 4.039501 3.758212 11 12 13 14 15 11 C 0.000000 12 H 3.032667 0.000000 13 H 4.080739 2.499762 0.000000 14 C 1.476367 4.439935 5.033967 0.000000 15 C 2.430223 5.177088 5.322291 1.346672 0.000000 16 H 1.088791 3.158975 4.731835 2.171539 3.083924 17 H 2.203254 5.058026 5.782358 1.085453 2.144603 18 H 3.447294 6.241560 6.250483 2.144599 1.085456 19 H 2.117521 2.796526 2.458442 2.703574 3.181588 20 H 3.203704 4.337468 3.266930 3.181818 2.703862 21 H 3.757968 4.039931 3.878982 4.414853 4.014642 22 H 5.225716 4.167052 2.833638 6.048669 5.797181 23 H 4.603239 2.391447 1.763861 5.797166 6.048839 24 H 2.681772 1.769405 3.079683 4.014905 4.415099 16 17 18 19 20 16 H 0.000000 17 H 2.717328 0.000000 18 H 4.053319 2.540414 0.000000 19 H 3.102990 3.369483 4.081707 0.000000 20 H 4.130999 4.082048 3.369924 2.088960 0.000000 21 H 3.971439 5.492119 4.878464 3.805815 3.040825 22 H 5.652565 7.060519 6.650651 4.256110 3.672557 23 H 4.907753 6.650355 7.060551 3.671681 4.254437 24 H 2.618415 4.878727 5.492378 3.040930 3.804725 21 22 23 24 21 H 0.000000 22 H 2.509277 0.000000 23 H 3.443034 2.213017 0.000000 24 H 2.505144 3.439856 2.510535 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1611605 1.1260974 0.8051169 Standard basis: VSTO-6G (5D, 7F) 54 basis functions, 324 primitive gaussians, 54 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4820632963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 54 RedAO= F EigKep= 0.00D+00 NBF= 54 NBsUse= 54 1.00D-04 EigRej= 0.00D+00 NBFU= 54 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Further Work\6piElectrocyclic\jht_6pi_IRC.chk" B after Tr= -0.000018 -0.000002 0.000313 Rot= 1.000000 -0.000001 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=909862. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.621120278437E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0018 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 54 NOA= 27 NOB= 27 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890364. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=9.38D-03 Max=7.44D-02 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=1.06D-03 Max=8.45D-03 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=1.50D-04 Max=1.61D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-05 Max=3.25D-04 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=6.45D-06 Max=6.61D-05 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=1.33D-06 Max=1.31D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.98D-07 Max=2.03D-06 NDo= 75 LinEq1: Iter= 7 NonCon= 34 RMS=4.07D-08 Max=3.83D-07 NDo= 75 LinEq1: Iter= 8 NonCon= 0 RMS=7.52D-09 Max=6.81D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059519 -0.000018084 0.000111089 2 6 0.000031882 0.000061430 -0.000083602 3 6 -0.000020686 -0.000084612 -0.000105162 4 6 -0.000022178 0.000086555 -0.000106544 5 6 0.000032816 -0.000062433 -0.000082228 6 6 -0.000062360 0.000018267 0.000117326 7 1 0.000004040 0.000046571 0.000038924 8 1 -0.000022550 0.000002907 -0.000013477 9 1 0.000003513 0.000026001 -0.000019487 10 6 -0.000018360 0.000073264 -0.000079842 11 6 -0.000018580 -0.000073578 -0.000082634 12 1 0.000003654 -0.000026536 -0.000019490 13 1 -0.000023917 -0.000004139 -0.000014504 14 6 0.000059855 0.000030634 0.000116333 15 6 0.000060107 -0.000029890 0.000118097 16 1 0.000004229 -0.000047173 0.000039428 17 1 0.000044295 -0.000012925 0.000011523 18 1 0.000044520 0.000013181 0.000011703 19 1 -0.000004629 0.000034122 -0.000029821 20 1 -0.000004299 -0.000033408 -0.000029072 21 1 0.000004686 0.000014198 0.000017560 22 1 -0.000019803 0.000002630 0.000031684 23 1 -0.000021587 -0.000002624 0.000033984 24 1 0.000004871 -0.000014358 0.000018212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118097 RMS 0.000050106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 63 Maximum DWI gradient std dev = 0.099682335 at pt 97 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 = 0.18225 NET REACTION COORDINATE UP TO THIS POINT = 4.92721 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001442 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.087162 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02505 -4.92721 2 -0.02501 -4.74496 3 -0.02493 -4.56268 4 -0.02480 -4.38032 5 -0.02464 -4.19789 6 -0.02442 -4.01539 7 -0.02415 -3.83286 8 -0.02382 -3.65032 9 -0.02343 -3.46777 10 -0.02298 -3.28523 11 -0.02245 -3.10269 12 -0.02185 -2.92017 13 -0.02117 -2.73766 14 -0.02039 -2.55516 15 -0.01951 -2.37267 16 -0.01852 -2.19018 17 -0.01738 -2.00769 18 -0.01611 -1.82518 19 -0.01468 -1.64266 20 -0.01311 -1.46014 21 -0.01138 -1.27762 22 -0.00952 -1.09509 23 -0.00756 -0.91257 24 -0.00556 -0.73006 25 -0.00360 -0.54756 26 -0.00184 -0.36505 27 -0.00053 -0.18255 28 0.00000 0.00000 29 -0.00064 0.18259 30 -0.00262 0.36514 31 -0.00581 0.54769 32 -0.00988 0.73024 33 -0.01449 0.91278 34 -0.01939 1.09531 35 -0.02441 1.27785 36 -0.02940 1.46039 37 -0.03426 1.64293 38 -0.03889 1.82547 39 -0.04322 2.00801 40 -0.04716 2.19053 41 -0.05066 2.37303 42 -0.05366 2.55548 43 -0.05613 2.73780 44 -0.05810 2.91992 45 -0.05965 3.10180 46 -0.06092 3.28371 47 -0.06200 3.46588 48 -0.06297 3.64826 49 -0.06385 3.83073 50 -0.06465 4.01323 51 -0.06539 4.19573 52 -0.06606 4.37825 53 -0.06669 4.56077 54 -0.06726 4.74331 55 -0.06780 4.92585 56 -0.06830 5.10839 57 -0.06876 5.29095 58 -0.06919 5.47351 59 -0.06958 5.65608 60 -0.06995 5.83865 61 -0.07029 6.02122 62 -0.07059 6.20380 63 -0.07088 6.38638 64 -0.07113 6.56896 65 -0.07136 6.75154 66 -0.07156 6.93413 67 -0.07173 7.11672 68 -0.07188 7.29930 69 -0.07201 7.48189 70 -0.07211 7.66448 71 -0.07218 7.84708 72 -0.07223 8.02968 73 -0.07225 8.21230 -------------------------------------------------------------------------- Total number of points: 72 Total number of gradient calculations: 73 Total number of Hessian calculations: 73 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357723 -0.773434 0.237036 2 6 0 1.204709 -1.552619 -0.419199 3 6 0 -0.101140 -1.345064 0.283581 4 6 0 -0.101452 1.345416 0.283327 5 6 0 1.204732 1.552575 -0.418971 6 6 0 2.357089 0.773339 0.238371 7 1 0 -1.443834 -1.780799 -1.323645 8 1 0 2.443747 -1.111033 1.290930 9 1 0 1.463991 -2.632337 -0.432163 10 6 0 -1.297075 -1.383629 -0.320549 11 6 0 -1.297200 1.383464 -0.321191 12 1 0 1.464199 2.632240 -0.432120 13 1 0 2.440675 1.109306 1.292983 14 6 0 -2.462892 0.673334 0.241424 15 6 0 -2.462789 -0.673338 0.241796 16 1 0 -1.443767 1.779961 -1.324572 17 1 0 -3.297267 1.270244 0.596001 18 1 0 -3.297080 -1.270170 0.596710 19 1 0 -0.016632 1.044982 1.330921 20 1 0 -0.015900 -1.043978 1.330936 21 1 0 1.115439 -1.252763 -1.483863 22 1 0 3.297042 -1.105789 -0.252815 23 1 0 3.297176 1.107224 -0.248966 24 1 0 1.116013 1.252381 -1.483570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538576 0.000000 3 C 2.524864 1.497405 0.000000 4 C 3.246415 3.255489 2.690480 0.000000 5 C 2.677695 3.105194 3.255026 1.497416 0.000000 6 C 1.546773 2.677771 3.245392 2.524623 1.538582 7 H 4.231116 2.808000 2.139127 3.762654 4.352553 8 H 1.109985 2.157488 2.746994 3.677967 3.399077 9 H 2.168434 1.110489 2.149185 4.334173 4.192955 10 C 3.747104 2.509425 1.340418 3.040044 3.858759 11 C 4.280454 3.858722 3.039929 1.340411 2.509546 12 H 3.583959 4.192916 4.333758 2.149196 1.110483 13 H 2.160235 3.397797 3.674732 2.745463 2.157506 14 C 5.033040 4.340805 3.107021 2.455575 3.828924 15 C 4.821554 3.828916 2.455677 3.106928 4.340739 16 H 4.838365 4.352036 3.762258 2.139154 2.808268 17 H 6.023652 5.409896 4.141578 3.211954 4.623622 18 H 5.687962 4.623630 3.212116 4.141441 5.409789 19 H 3.184460 3.361863 2.610820 1.093118 2.193514 20 H 2.627527 2.193531 1.093102 2.610365 3.360685 21 H 2.175895 1.109681 2.147660 3.369617 3.001981 22 H 1.110286 2.145972 3.448567 4.224407 3.387073 23 H 2.157694 3.388534 4.224438 3.448296 2.146056 24 H 2.933641 3.001462 3.369125 2.147743 1.109666 6 7 8 9 10 6 C 0.000000 7 H 4.838443 0.000000 8 H 2.160150 4.732639 0.000000 9 H 3.584113 3.158370 2.498667 0.000000 10 C 4.279932 1.088799 4.082269 3.032362 0.000000 11 C 3.746891 3.322495 4.776623 4.874745 2.767092 12 H 2.168484 5.359700 4.235623 5.264576 4.874862 13 H 1.109986 5.503531 2.220342 4.234375 4.773781 14 C 4.821020 3.083941 5.325461 5.177026 2.430234 15 C 5.032307 2.171485 5.036503 4.439764 1.476359 16 H 4.231145 3.560760 5.505585 5.359088 3.322331 17 H 5.687404 4.053285 6.254011 6.241541 3.447299 18 H 6.022787 2.717173 5.784838 5.057853 2.203237 19 H 2.627168 4.131423 3.271615 4.338592 3.203909 20 H 3.182360 3.103014 2.460886 2.796691 2.117587 21 H 2.934770 2.618085 3.079605 1.769402 2.681539 22 H 2.157752 4.906956 1.763885 2.392193 4.603009 23 H 1.110288 5.654448 2.832011 4.168746 5.226530 24 H 2.175967 3.972225 3.878975 4.039501 3.758212 11 12 13 14 15 11 C 0.000000 12 H 3.032667 0.000000 13 H 4.080739 2.499762 0.000000 14 C 1.476367 4.439935 5.033967 0.000000 15 C 2.430223 5.177088 5.322291 1.346672 0.000000 16 H 1.088791 3.158975 4.731835 2.171539 3.083924 17 H 2.203254 5.058026 5.782358 1.085453 2.144603 18 H 3.447294 6.241560 6.250483 2.144599 1.085456 19 H 2.117521 2.796526 2.458442 2.703574 3.181588 20 H 3.203704 4.337468 3.266930 3.181818 2.703862 21 H 3.757968 4.039931 3.878982 4.414853 4.014642 22 H 5.225716 4.167052 2.833638 6.048669 5.797181 23 H 4.603239 2.391447 1.763861 5.797166 6.048839 24 H 2.681772 1.769405 3.079683 4.014905 4.415099 16 17 18 19 20 16 H 0.000000 17 H 2.717328 0.000000 18 H 4.053319 2.540414 0.000000 19 H 3.102990 3.369483 4.081707 0.000000 20 H 4.130999 4.082048 3.369924 2.088960 0.000000 21 H 3.971439 5.492119 4.878464 3.805815 3.040825 22 H 5.652565 7.060519 6.650651 4.256110 3.672557 23 H 4.907753 6.650355 7.060551 3.671681 4.254437 24 H 2.618415 4.878727 5.492378 3.040930 3.804725 21 22 23 24 21 H 0.000000 22 H 2.509277 0.000000 23 H 3.443034 2.213017 0.000000 24 H 2.505144 3.439856 2.510535 0.000000 Symmetry turned off by external request. Stoichiometry C10H14 Framework group C1[X(C10H14)] Deg. of freedom 66 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1611605 1.1260974 0.8051169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07343 -1.02942 -0.99942 -0.92681 -0.91304 Alpha occ. eigenvalues -- -0.81051 -0.77137 -0.73098 -0.68701 -0.64663 Alpha occ. eigenvalues -- -0.59565 -0.58424 -0.57600 -0.54927 -0.53311 Alpha occ. eigenvalues -- -0.50093 -0.50036 -0.48243 -0.47654 -0.44549 Alpha occ. eigenvalues -- -0.43855 -0.43535 -0.41906 -0.40358 -0.37133 Alpha occ. eigenvalues -- -0.34471 -0.33305 Alpha virt. eigenvalues -- 0.03715 0.04433 0.06669 0.14500 0.15384 Alpha virt. eigenvalues -- 0.15556 0.15818 0.16940 0.18454 0.19398 Alpha virt. eigenvalues -- 0.20031 0.20886 0.21322 0.21527 0.21994 Alpha virt. eigenvalues -- 0.22193 0.22420 0.22460 0.22819 0.23058 Alpha virt. eigenvalues -- 0.23325 0.23538 0.23893 0.24006 0.24344 Alpha virt. eigenvalues -- 0.24562 0.25219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.249137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267457 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.103019 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.267437 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249121 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850178 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861043 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209898 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861046 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.871222 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.145420 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.145389 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850176 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855489 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855492 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857705 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857690 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854214 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875313 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875318 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854198 Mulliken charges: 1 1 C -0.249137 2 C -0.267457 3 C -0.102958 4 C -0.103019 5 C -0.267437 6 C -0.249121 7 H 0.149822 8 H 0.128768 9 H 0.138957 10 C -0.209898 11 C -0.209848 12 H 0.138954 13 H 0.128778 14 C -0.145420 15 C -0.145389 16 H 0.149824 17 H 0.144511 18 H 0.144508 19 H 0.142295 20 H 0.142310 21 H 0.145786 22 H 0.124687 23 H 0.124682 24 H 0.145802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004318 2 C 0.017286 3 C 0.039353 4 C 0.039276 5 C 0.017318 6 C 0.004339 10 C -0.060076 11 C -0.060024 14 C -0.000909 15 C -0.000881 APT charges: 1 1 C -0.249137 2 C -0.267457 3 C -0.102958 4 C -0.103019 5 C -0.267437 6 C -0.249121 7 H 0.149822 8 H 0.128768 9 H 0.138957 10 C -0.209898 11 C -0.209848 12 H 0.138954 13 H 0.128778 14 C -0.145420 15 C -0.145389 16 H 0.149824 17 H 0.144511 18 H 0.144508 19 H 0.142295 20 H 0.142310 21 H 0.145786 22 H 0.124687 23 H 0.124682 24 H 0.145802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004318 2 C 0.017286 3 C 0.039353 4 C 0.039276 5 C 0.017318 6 C 0.004339 10 C -0.060076 11 C -0.060024 14 C -0.000909 15 C -0.000881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2708 Y= -0.0003 Z= -0.1705 Tot= 1.2822 N-N= 3.004820632963D+02 E-N=-5.329398071570D+02 KE=-3.474355730394D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.228 0.004 50.490 9.020 -0.001 39.939 This type of calculation cannot be archived. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 19:29:19 2018.