Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3984. 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 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene IRC Product AM1 Opt to Minimum.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ Cyclohexene IRC Product AM1 Opt to Minimum ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2315 0.7655 -0.0776 H 2.021 1.1412 0.6262 H 1.5173 1.1245 -1.1028 C 1.2392 -0.7529 -0.0776 H 1.5281 -1.109 -1.1029 H 2.0327 -1.1206 0.6258 C -0.0924 1.4064 0.3012 H -0.185 1.4339 1.4226 H -0.103 2.4697 -0.0571 C -1.2535 0.6625 -0.2461 H -2.0975 1.2529 -0.6275 C -1.2467 -0.6754 -0.2459 H -2.0846 -1.2746 -0.6269 C -0.078 -1.4072 0.3018 H -0.1701 -1.4349 1.4232 H -0.0777 -2.4707 -0.0559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1224 estimate D2E/DX2 ! ! R2 R(1,3) 1.1232 estimate D2E/DX2 ! ! R3 R(1,4) 1.5184 estimate D2E/DX2 ! ! R4 R(1,7) 1.5189 estimate D2E/DX2 ! ! R5 R(4,5) 1.1232 estimate D2E/DX2 ! ! R6 R(4,6) 1.1223 estimate D2E/DX2 ! ! R7 R(4,14) 1.5189 estimate D2E/DX2 ! ! R8 R(7,8) 1.1256 estimate D2E/DX2 ! ! R9 R(7,9) 1.1221 estimate D2E/DX2 ! ! R10 R(7,10) 1.4836 estimate D2E/DX2 ! ! R11 R(10,11) 1.0984 estimate D2E/DX2 ! ! R12 R(10,12) 1.3379 estimate D2E/DX2 ! ! R13 R(12,13) 1.0983 estimate D2E/DX2 ! ! R14 R(12,14) 1.4837 estimate D2E/DX2 ! ! R15 R(14,15) 1.1255 estimate D2E/DX2 ! ! R16 R(14,16) 1.122 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6405 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.339 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.3901 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.5617 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.334 estimate D2E/DX2 ! ! A6 A(4,1,7) 115.2377 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.5631 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3419 estimate D2E/DX2 ! ! A9 A(1,4,14) 115.2373 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.6421 estimate D2E/DX2 ! ! A11 A(5,4,14) 108.3309 estimate D2E/DX2 ! ! A12 A(6,4,14) 108.3877 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.2989 estimate D2E/DX2 ! ! A14 A(1,7,9) 109.1746 estimate D2E/DX2 ! ! A15 A(1,7,10) 112.246 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1099 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.3851 estimate D2E/DX2 ! ! A18 A(9,7,10) 110.4845 estimate D2E/DX2 ! ! A19 A(7,10,11) 117.3844 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.8265 estimate D2E/DX2 ! ! A21 A(11,10,12) 122.7847 estimate D2E/DX2 ! ! A22 A(10,12,13) 122.7947 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.8201 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.3806 estimate D2E/DX2 ! ! A25 A(4,14,12) 112.2356 estimate D2E/DX2 ! ! A26 A(4,14,15) 109.2952 estimate D2E/DX2 ! ! A27 A(4,14,16) 109.1737 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.3896 estimate D2E/DX2 ! ! A29 A(12,14,16) 110.4886 estimate D2E/DX2 ! ! A30 A(15,14,16) 107.1169 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -116.0046 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0244 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 122.3226 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0287 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.9514 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -121.7015 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 121.6472 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -122.3727 estimate D2E/DX2 ! ! D9 D(7,1,4,14) -0.0256 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -40.6689 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 76.1904 estimate D2E/DX2 ! ! D12 D(2,1,7,10) -160.9529 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -156.015 estimate D2E/DX2 ! ! D14 D(3,1,7,9) -39.1557 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 83.701 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 82.1863 estimate D2E/DX2 ! ! D17 D(4,1,7,9) -160.9544 estimate D2E/DX2 ! ! D18 D(4,1,7,10) -38.0977 estimate D2E/DX2 ! ! D19 D(1,4,14,12) 38.1364 estimate D2E/DX2 ! ! D20 D(1,4,14,15) -82.144 estimate D2E/DX2 ! ! D21 D(1,4,14,16) 160.9908 estimate D2E/DX2 ! ! D22 D(5,4,14,12) -83.6615 estimate D2E/DX2 ! ! D23 D(5,4,14,15) 156.058 estimate D2E/DX2 ! ! D24 D(5,4,14,16) 39.1928 estimate D2E/DX2 ! ! D25 D(6,4,14,12) 160.9933 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 40.7128 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -76.1523 estimate D2E/DX2 ! ! D28 D(1,7,10,11) -140.688 estimate D2E/DX2 ! ! D29 D(1,7,10,12) 40.051 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 98.4997 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -80.7613 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -18.5731 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 162.1659 estimate D2E/DX2 ! ! D34 D(7,10,12,13) 179.2083 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 0.0053 estimate D2E/DX2 ! ! D36 D(11,10,12,13) -0.0112 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -179.2142 estimate D2E/DX2 ! ! D38 D(10,12,14,4) -40.0683 estimate D2E/DX2 ! ! D39 D(10,12,14,15) 80.7359 estimate D2E/DX2 ! ! D40 D(10,12,14,16) -162.1778 estimate D2E/DX2 ! ! D41 D(13,12,14,4) 140.6862 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -98.5095 estimate D2E/DX2 ! ! D43 D(13,12,14,16) 18.5767 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231500 0.765500 -0.077600 2 1 0 2.021000 1.141200 0.626200 3 1 0 1.517300 1.124500 -1.102800 4 6 0 1.239200 -0.752900 -0.077600 5 1 0 1.528100 -1.109000 -1.102900 6 1 0 2.032700 -1.120600 0.625800 7 6 0 -0.092400 1.406400 0.301200 8 1 0 -0.185000 1.433900 1.422600 9 1 0 -0.103000 2.469700 -0.057100 10 6 0 -1.253500 0.662500 -0.246100 11 1 0 -2.097500 1.252900 -0.627500 12 6 0 -1.246700 -0.675400 -0.245900 13 1 0 -2.084600 -1.274600 -0.626900 14 6 0 -0.078000 -1.407200 0.301800 15 1 0 -0.170100 -1.434900 1.423200 16 1 0 -0.077700 -2.470700 -0.055900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122406 0.000000 3 H 1.123209 1.800954 0.000000 4 C 1.518420 2.166601 2.157083 0.000000 5 H 2.157073 2.880302 2.233526 1.123170 0.000000 6 H 2.166579 2.261830 2.879960 1.122327 1.800877 7 C 1.518866 2.154627 2.154488 2.565000 3.305262 8 H 2.168832 2.363549 3.061241 3.010156 3.972304 9 H 2.164627 2.596765 2.351260 3.490999 4.069555 10 C 2.492835 3.422340 2.936786 2.871464 3.407289 11 H 3.409133 4.306540 3.648174 3.931818 4.353108 12 C 2.871584 3.839070 3.407875 2.492796 2.936320 13 H 3.931953 4.925678 4.353831 3.409039 3.647684 14 C 2.565026 3.317436 3.305660 1.518904 2.154452 15 H 3.009758 3.474539 3.972219 2.168790 3.061254 16 H 3.491055 4.232685 4.070072 2.164609 2.351389 6 7 8 9 10 6 H 0.000000 7 C 3.317702 0.000000 8 H 3.475421 1.125553 0.000000 9 H 4.232945 1.122095 1.808070 0.000000 10 C 3.839110 1.483603 2.126337 2.150661 0.000000 11 H 4.925730 2.215056 2.809507 2.404992 1.098351 12 C 3.422357 2.442461 2.891409 3.351917 1.337917 13 H 4.306406 3.466697 3.891645 4.274482 2.141983 14 C 2.154570 2.813637 3.056058 3.893557 2.442469 15 H 2.363675 3.055799 2.868839 4.176325 2.891264 16 H 2.596396 3.893538 4.176527 4.940465 3.351958 11 12 13 14 15 11 H 0.000000 12 C 2.141920 0.000000 13 H 2.527533 1.098307 0.000000 14 C 3.466715 1.483700 2.215064 0.000000 15 H 3.891595 2.126453 2.809611 1.125517 0.000000 16 H 4.274519 2.150759 2.405066 1.122044 1.808081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759724 -1.200303 -0.169683 2 1 0 1.131626 -2.040009 0.475592 3 1 0 1.117516 -1.413502 -1.212817 4 6 0 -0.758695 -1.200870 -0.169925 5 1 0 -1.116010 -1.413803 -1.213235 6 1 0 -1.130204 -2.041053 0.474816 7 6 0 1.406773 0.089995 0.302981 8 1 0 1.434558 0.101782 1.428129 9 1 0 2.470158 0.121289 -0.053852 10 6 0 0.668396 1.290837 -0.159464 11 1 0 1.262797 2.157247 -0.479457 12 6 0 -0.669521 1.290309 -0.159479 13 1 0 -1.264736 2.156179 -0.479268 14 6 0 -1.406864 0.088771 0.303122 15 1 0 -1.434280 0.100318 1.428245 16 1 0 -2.470306 0.119115 -0.053461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6769794 4.6648976 2.6133708 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2145919117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916674204E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42147 -1.15784 -1.15351 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64909 -0.62439 -0.60059 -0.53206 -0.50182 Alpha occ. eigenvalues -- -0.50071 -0.47877 -0.47295 -0.42307 -0.42024 Alpha occ. eigenvalues -- -0.39660 -0.35164 Alpha virt. eigenvalues -- 0.04863 0.13674 0.14331 0.14440 0.15820 Alpha virt. eigenvalues -- 0.15967 0.16479 0.16617 0.17337 0.17788 Alpha virt. eigenvalues -- 0.18066 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149939 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924562 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149952 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.922199 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924562 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129430 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913166 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917465 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167282 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875948 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167293 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.875937 0.000000 0.000000 0.000000 14 C 0.000000 4.129446 0.000000 0.000000 15 H 0.000000 0.000000 0.913165 0.000000 16 H 0.000000 0.000000 0.000000 0.917458 Mulliken charges: 1 1 C -0.149939 2 H 0.075438 3 H 0.077803 4 C -0.149952 5 H 0.077801 6 H 0.075438 7 C -0.129430 8 H 0.086834 9 H 0.082535 10 C -0.167282 11 H 0.124052 12 C -0.167293 13 H 0.124063 14 C -0.129446 15 H 0.086835 16 H 0.082542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003302 4 C 0.003286 7 C 0.039940 10 C -0.043230 12 C -0.043229 14 C 0.039932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2131 Z= 0.1180 Tot= 0.2436 N-N= 1.452145919117D+02 E-N=-2.460027656305D+02 KE=-2.164048958334D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032676 0.000154255 0.000062287 2 1 -0.000084403 -0.000031416 -0.000058989 3 1 -0.000018701 -0.000026679 0.000091826 4 6 -0.000017052 -0.000152642 0.000054032 5 1 -0.000011569 0.000020545 0.000067536 6 1 -0.000047048 0.000020083 -0.000029107 7 6 -0.000042731 0.000208348 0.000027254 8 1 0.000031607 0.000025461 -0.000297196 9 1 0.000005632 -0.000294890 0.000063415 10 6 -0.000006463 0.000142666 0.000049405 11 1 0.000075663 -0.000034735 0.000053783 12 6 0.000067971 -0.000180544 0.000124190 13 1 0.000057220 0.000032032 0.000035759 14 6 -0.000058559 -0.000124681 -0.000017795 15 1 0.000020415 -0.000030047 -0.000283637 16 1 -0.000004659 0.000272244 0.000057236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297196 RMS 0.000110041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299741 RMS 0.000074686 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00564 0.00938 0.01487 0.01541 0.01978 Eigenvalues --- 0.02983 0.03101 0.03815 0.04601 0.04944 Eigenvalues --- 0.05276 0.05920 0.05971 0.08091 0.08823 Eigenvalues --- 0.08824 0.09428 0.09443 0.10158 0.11901 Eigenvalues --- 0.12619 0.15998 0.15999 0.19778 0.20778 Eigenvalues --- 0.21935 0.28783 0.28999 0.30486 0.31007 Eigenvalues --- 0.31011 0.31241 0.31244 0.31321 0.31329 Eigenvalues --- 0.31352 0.31357 0.32219 0.33713 0.33865 Eigenvalues --- 0.33870 0.55166 RFO step: Lambda=-3.41959234D-06 EMin= 5.63873690D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00174009 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12104 -0.00011 0.00000 -0.00034 -0.00034 2.12070 R2 2.12256 -0.00010 0.00000 -0.00031 -0.00031 2.12225 R3 2.86940 0.00007 0.00000 0.00022 0.00022 2.86962 R4 2.87024 -0.00010 0.00000 -0.00031 -0.00031 2.86993 R5 2.12248 -0.00007 0.00000 -0.00023 -0.00023 2.12226 R6 2.12089 -0.00006 0.00000 -0.00019 -0.00019 2.12070 R7 2.87031 -0.00011 0.00000 -0.00036 -0.00036 2.86995 R8 2.12699 -0.00030 0.00000 -0.00096 -0.00096 2.12603 R9 2.12045 -0.00030 0.00000 -0.00096 -0.00096 2.11950 R10 2.80360 -0.00012 0.00000 -0.00034 -0.00034 2.80326 R11 2.07558 -0.00010 0.00000 -0.00028 -0.00028 2.07530 R12 2.52830 0.00007 0.00000 0.00013 0.00013 2.52843 R13 2.07550 -0.00007 0.00000 -0.00022 -0.00022 2.07528 R14 2.80379 -0.00018 0.00000 -0.00054 -0.00054 2.80324 R15 2.12692 -0.00028 0.00000 -0.00091 -0.00091 2.12600 R16 2.12035 -0.00028 0.00000 -0.00088 -0.00088 2.11947 A1 1.86123 0.00000 0.00000 -0.00009 -0.00009 1.86114 A2 1.90832 0.00003 0.00000 0.00012 0.00012 1.90845 A3 1.89176 -0.00001 0.00000 -0.00014 -0.00014 1.89162 A4 1.89476 -0.00002 0.00000 -0.00029 -0.00029 1.89447 A5 1.89079 0.00001 0.00000 -0.00018 -0.00018 1.89061 A6 2.01128 -0.00001 0.00000 0.00053 0.00053 2.01181 A7 1.89478 -0.00002 0.00000 -0.00029 -0.00029 1.89449 A8 1.90838 0.00003 0.00000 0.00007 0.00007 1.90845 A9 2.01127 -0.00001 0.00000 0.00050 0.00050 2.01177 A10 1.86126 0.00000 0.00000 -0.00008 -0.00008 1.86118 A11 1.89073 0.00001 0.00000 -0.00014 -0.00014 1.89059 A12 1.89172 0.00000 0.00000 -0.00010 -0.00010 1.89162 A13 1.90763 -0.00003 0.00000 -0.00026 -0.00026 1.90736 A14 1.90546 0.00000 0.00000 -0.00012 -0.00012 1.90534 A15 1.95906 0.00003 0.00000 0.00071 0.00071 1.95977 A16 1.86942 0.00001 0.00000 -0.00011 -0.00011 1.86931 A17 1.89168 -0.00002 0.00000 -0.00011 -0.00011 1.89156 A18 1.92832 0.00000 0.00000 -0.00014 -0.00014 1.92818 A19 2.04874 -0.00002 0.00000 -0.00042 -0.00041 2.04833 A20 2.09137 0.00000 0.00000 0.00058 0.00058 2.09194 A21 2.14300 0.00002 0.00000 -0.00015 -0.00015 2.14284 A22 2.14317 0.00001 0.00000 -0.00024 -0.00024 2.14293 A23 2.09126 0.00001 0.00000 0.00062 0.00062 2.09187 A24 2.04868 -0.00002 0.00000 -0.00037 -0.00037 2.04831 A25 1.95888 0.00005 0.00000 0.00080 0.00080 1.95968 A26 1.90756 -0.00002 0.00000 -0.00018 -0.00018 1.90738 A27 1.90544 0.00000 0.00000 -0.00010 -0.00009 1.90535 A28 1.89176 -0.00003 0.00000 -0.00018 -0.00018 1.89157 A29 1.92839 -0.00001 0.00000 -0.00022 -0.00022 1.92817 A30 1.86954 0.00000 0.00000 -0.00016 -0.00016 1.86938 D1 -2.02466 0.00000 0.00000 0.00016 0.00016 -2.02450 D2 -0.00043 0.00000 0.00000 -0.00005 -0.00005 -0.00048 D3 2.13493 0.00001 0.00000 0.00023 0.00023 2.13516 D4 -0.00050 0.00000 0.00000 -0.00004 -0.00004 -0.00054 D5 2.02373 0.00000 0.00000 -0.00025 -0.00025 2.02349 D6 -2.12409 0.00001 0.00000 0.00003 0.00003 -2.12406 D7 2.12314 -0.00001 0.00000 -0.00013 -0.00013 2.12302 D8 -2.13581 -0.00001 0.00000 -0.00034 -0.00034 -2.13614 D9 -0.00045 0.00000 0.00000 -0.00006 -0.00006 -0.00050 D10 -0.70981 0.00001 0.00000 0.00238 0.00238 -0.70743 D11 1.32977 0.00000 0.00000 0.00203 0.00203 1.33180 D12 -2.80916 0.00003 0.00000 0.00224 0.00224 -2.80692 D13 -2.72298 0.00001 0.00000 0.00265 0.00265 -2.72033 D14 -0.68340 0.00000 0.00000 0.00230 0.00230 -0.68110 D15 1.46086 0.00003 0.00000 0.00251 0.00251 1.46337 D16 1.43442 0.00004 0.00000 0.00280 0.00280 1.43722 D17 -2.80919 0.00003 0.00000 0.00245 0.00245 -2.80674 D18 -0.66493 0.00006 0.00000 0.00266 0.00266 -0.66227 D19 0.66561 -0.00005 0.00000 -0.00259 -0.00259 0.66301 D20 -1.43368 -0.00004 0.00000 -0.00275 -0.00275 -1.43644 D21 2.80982 -0.00003 0.00000 -0.00240 -0.00240 2.80742 D22 -1.46017 -0.00002 0.00000 -0.00244 -0.00244 -1.46261 D23 2.72373 -0.00001 0.00000 -0.00260 -0.00260 2.72112 D24 0.68404 0.00000 0.00000 -0.00225 -0.00225 0.68179 D25 2.80986 -0.00002 0.00000 -0.00223 -0.00223 2.80764 D26 0.71057 -0.00001 0.00000 -0.00239 -0.00239 0.70819 D27 -1.32911 0.00000 0.00000 -0.00204 -0.00204 -1.33115 D28 -2.45547 -0.00003 0.00000 -0.00192 -0.00192 -2.45739 D29 0.69902 -0.00005 0.00000 -0.00264 -0.00264 0.69638 D30 1.71914 -0.00001 0.00000 -0.00196 -0.00196 1.71718 D31 -1.40955 -0.00003 0.00000 -0.00269 -0.00269 -1.41224 D32 -0.32416 -0.00001 0.00000 -0.00168 -0.00168 -0.32584 D33 2.83033 -0.00003 0.00000 -0.00240 -0.00240 2.82793 D34 3.12778 0.00002 0.00000 0.00095 0.00095 3.12873 D35 0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D36 -0.00020 0.00000 0.00000 0.00019 0.00019 -0.00001 D37 -3.12788 -0.00002 0.00000 -0.00093 -0.00093 -3.12880 D38 -0.69932 0.00005 0.00000 0.00282 0.00282 -0.69651 D39 1.40911 0.00004 0.00000 0.00297 0.00297 1.41208 D40 -2.83054 0.00003 0.00000 0.00254 0.00254 -2.82799 D41 2.45544 0.00003 0.00000 0.00176 0.00176 2.45720 D42 -1.71932 0.00002 0.00000 0.00191 0.00191 -1.71740 D43 0.32422 0.00000 0.00000 0.00149 0.00149 0.32571 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006465 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-1.711341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231526 0.765560 -0.076989 2 1 0 2.020251 1.141300 0.627370 3 1 0 1.518416 1.124229 -1.101820 4 6 0 1.239214 -0.752958 -0.077027 5 1 0 1.529168 -1.108679 -1.102029 6 1 0 2.032042 -1.120731 0.626935 7 6 0 -0.092337 1.407118 0.300158 8 1 0 -0.184617 1.437321 1.421004 9 1 0 -0.102858 2.469114 -0.060419 10 6 0 -1.253820 0.662509 -0.244869 11 1 0 -2.098142 1.252645 -0.625532 12 6 0 -1.247011 -0.675460 -0.244551 13 1 0 -2.085228 -1.274418 -0.624901 14 6 0 -0.077933 -1.407857 0.300762 15 1 0 -0.169722 -1.438298 1.421630 16 1 0 -0.077649 -2.470094 -0.059223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122225 0.000000 3 H 1.123044 1.800619 0.000000 4 C 1.518537 2.166658 2.156846 0.000000 5 H 2.156866 2.879998 2.232934 1.123049 0.000000 6 H 2.166663 2.262061 2.879627 1.122229 1.800651 7 C 1.518700 2.154242 2.154088 2.565389 3.305245 8 H 2.168111 2.361975 3.059900 3.011430 3.973018 9 H 2.164013 2.596871 2.349843 3.490441 4.068055 10 C 2.493140 3.421927 2.938170 2.871747 3.408350 11 H 3.409522 4.306196 3.650046 3.932079 4.354341 12 C 2.871892 3.838732 3.409014 2.493067 2.937706 13 H 3.932249 4.925327 4.355136 3.409399 3.649518 14 C 2.565370 3.317718 3.305605 1.518714 2.154089 15 H 3.011037 3.475796 3.972928 2.168125 3.060021 16 H 3.490517 4.232583 4.068610 2.164024 2.350054 6 7 8 9 10 6 H 0.000000 7 C 3.318100 0.000000 8 H 3.476744 1.125044 0.000000 9 H 4.232876 1.121590 1.807179 0.000000 10 C 3.838863 1.483421 2.125714 2.150014 0.000000 11 H 4.925445 2.214502 2.807845 2.404227 1.098201 12 C 3.421979 2.442767 2.892507 3.351319 1.337986 13 H 4.306115 3.466697 3.892503 4.273461 2.141810 14 C 2.154257 2.815012 3.059635 3.893839 2.442711 15 H 2.362235 3.059425 2.875658 4.179571 2.892383 16 H 2.596611 3.893860 4.179762 4.939273 3.351275 11 12 13 14 15 11 H 0.000000 12 C 2.141766 0.000000 13 H 2.527097 1.098192 0.000000 14 C 3.466633 1.483413 2.214474 0.000000 15 H 3.892410 2.125708 2.807902 1.125033 0.000000 16 H 4.273393 2.149992 2.404165 1.121577 1.807210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760336 -1.200104 -0.168947 2 1 0 1.132666 -2.038737 0.477161 3 1 0 1.117893 -1.414522 -1.211734 4 6 0 -0.758201 -1.201355 -0.169229 5 1 0 -1.115041 -1.415799 -1.212262 6 1 0 -1.129394 -2.040911 0.476339 7 6 0 1.407447 0.090694 0.301730 8 1 0 1.437926 0.102496 1.426300 9 1 0 2.469515 0.122475 -0.057386 10 6 0 0.667810 1.291297 -0.158735 11 1 0 1.261550 2.158168 -0.478195 12 6 0 -0.670176 1.290135 -0.158635 13 1 0 -1.265546 2.155918 -0.477980 14 6 0 -1.407564 0.088175 0.301869 15 1 0 -1.437730 0.099742 1.426438 16 1 0 -2.469756 0.118109 -0.057002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778928 4.6641474 2.6122271 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2155038946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene IRC Product AM1 Opt to Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000002 -0.000232 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109937895159E-01 A.U. after 9 cycles NFock= 8 Conv=0.23D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028485 -0.000039597 -0.000001352 2 1 0.000011097 -0.000020289 0.000023205 3 1 0.000024306 0.000006558 -0.000026146 4 6 0.000020282 0.000031379 0.000001305 5 1 0.000023948 -0.000005538 -0.000021372 6 1 0.000009637 0.000021570 0.000018845 7 6 -0.000026860 -0.000017734 0.000005829 8 1 -0.000014375 0.000034573 0.000060421 9 1 -0.000001215 0.000043037 -0.000060067 10 6 0.000014760 -0.000095324 -0.000040729 11 1 -0.000044048 0.000012199 0.000035645 12 6 0.000024744 0.000103580 -0.000038583 13 1 -0.000050687 -0.000008562 0.000032413 14 6 -0.000010383 0.000023256 0.000003567 15 1 -0.000011783 -0.000039173 0.000064996 16 1 0.000002091 -0.000049936 -0.000057975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103580 RMS 0.000036226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071228 RMS 0.000023352 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.12D-06 DEPred=-1.71D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0194D-02 Trust test= 1.24D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00470 0.00564 0.01486 0.01588 0.01978 Eigenvalues --- 0.02982 0.03090 0.03811 0.04609 0.04944 Eigenvalues --- 0.05271 0.05902 0.05969 0.08097 0.08828 Eigenvalues --- 0.08860 0.09434 0.09453 0.10161 0.11907 Eigenvalues --- 0.12605 0.15995 0.16024 0.19794 0.20786 Eigenvalues --- 0.21959 0.28782 0.28965 0.30482 0.31008 Eigenvalues --- 0.31158 0.31243 0.31249 0.31322 0.31330 Eigenvalues --- 0.31353 0.32219 0.33297 0.33827 0.33866 Eigenvalues --- 0.45203 0.56622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.86589806D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31886 -0.31886 Iteration 1 RMS(Cart)= 0.00239696 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12070 0.00002 -0.00011 0.00001 -0.00010 2.12060 R2 2.12225 0.00003 -0.00010 0.00009 -0.00001 2.12223 R3 2.86962 -0.00002 0.00007 -0.00004 0.00003 2.86965 R4 2.86993 0.00007 -0.00010 0.00026 0.00016 2.87009 R5 2.12226 0.00003 -0.00007 0.00008 0.00001 2.12226 R6 2.12070 0.00001 -0.00006 0.00002 -0.00004 2.12067 R7 2.86995 0.00006 -0.00011 0.00020 0.00009 2.87004 R8 2.12603 0.00006 -0.00031 0.00012 -0.00019 2.12583 R9 2.11950 0.00006 -0.00030 0.00010 -0.00020 2.11930 R10 2.80326 0.00003 -0.00011 0.00006 -0.00005 2.80321 R11 2.07530 0.00003 -0.00009 0.00007 -0.00002 2.07528 R12 2.52843 -0.00006 0.00004 -0.00011 -0.00007 2.52836 R13 2.07528 0.00003 -0.00007 0.00009 0.00002 2.07530 R14 2.80324 0.00005 -0.00017 0.00010 -0.00007 2.80317 R15 2.12600 0.00007 -0.00029 0.00014 -0.00015 2.12585 R16 2.11947 0.00007 -0.00028 0.00014 -0.00014 2.11933 A1 1.86114 0.00000 -0.00003 -0.00003 -0.00005 1.86109 A2 1.90845 0.00000 0.00004 -0.00032 -0.00028 1.90817 A3 1.89162 0.00001 -0.00005 -0.00009 -0.00014 1.89149 A4 1.89447 -0.00002 -0.00009 -0.00022 -0.00031 1.89416 A5 1.89061 0.00001 -0.00006 0.00012 0.00006 1.89067 A6 2.01181 0.00000 0.00017 0.00051 0.00068 2.01248 A7 1.89449 -0.00002 -0.00009 -0.00022 -0.00031 1.89418 A8 1.90845 0.00000 0.00002 -0.00032 -0.00029 1.90816 A9 2.01177 0.00000 0.00016 0.00050 0.00065 2.01242 A10 1.86118 0.00000 -0.00002 -0.00005 -0.00007 1.86111 A11 1.89059 0.00001 -0.00005 0.00012 0.00008 1.89066 A12 1.89162 0.00001 -0.00003 -0.00006 -0.00009 1.89153 A13 1.90736 0.00000 -0.00008 0.00005 -0.00003 1.90734 A14 1.90534 0.00000 -0.00004 -0.00021 -0.00024 1.90509 A15 1.95977 0.00000 0.00023 0.00052 0.00075 1.96052 A16 1.86931 0.00000 -0.00004 -0.00002 -0.00006 1.86925 A17 1.89156 -0.00001 -0.00004 -0.00001 -0.00005 1.89152 A18 1.92818 0.00000 -0.00005 -0.00036 -0.00040 1.92778 A19 2.04833 0.00000 -0.00013 -0.00027 -0.00041 2.04792 A20 2.09194 0.00001 0.00018 0.00055 0.00073 2.09267 A21 2.14284 -0.00001 -0.00005 -0.00028 -0.00033 2.14251 A22 2.14293 -0.00002 -0.00008 -0.00038 -0.00046 2.14247 A23 2.09187 0.00001 0.00020 0.00060 0.00080 2.09267 A24 2.04831 0.00000 -0.00012 -0.00023 -0.00034 2.04797 A25 1.95968 0.00000 0.00025 0.00052 0.00077 1.96045 A26 1.90738 0.00000 -0.00006 0.00006 0.00000 1.90738 A27 1.90535 0.00000 -0.00003 -0.00022 -0.00025 1.90510 A28 1.89157 0.00000 -0.00006 0.00003 -0.00003 1.89154 A29 1.92817 0.00000 -0.00007 -0.00032 -0.00039 1.92778 A30 1.86938 0.00000 -0.00005 -0.00008 -0.00013 1.86925 D1 -2.02450 0.00001 0.00005 0.00031 0.00036 -2.02414 D2 -0.00048 0.00000 -0.00002 -0.00004 -0.00006 -0.00054 D3 2.13516 0.00000 0.00007 -0.00002 0.00005 2.13522 D4 -0.00054 0.00000 -0.00001 -0.00002 -0.00003 -0.00057 D5 2.02349 -0.00001 -0.00008 -0.00037 -0.00045 2.02304 D6 -2.12406 -0.00001 0.00001 -0.00035 -0.00034 -2.12440 D7 2.12302 0.00000 -0.00004 0.00031 0.00027 2.12329 D8 -2.13614 -0.00001 -0.00011 -0.00004 -0.00015 -2.13629 D9 -0.00050 0.00000 -0.00002 -0.00002 -0.00003 -0.00054 D10 -0.70743 0.00002 0.00076 0.00277 0.00353 -0.70390 D11 1.33180 0.00002 0.00065 0.00265 0.00330 1.33510 D12 -2.80692 0.00002 0.00071 0.00241 0.00312 -2.80379 D13 -2.72033 0.00000 0.00084 0.00279 0.00363 -2.71670 D14 -0.68110 0.00001 0.00073 0.00267 0.00341 -0.67770 D15 1.46337 0.00001 0.00080 0.00243 0.00323 1.46659 D16 1.43722 0.00001 0.00089 0.00264 0.00353 1.44075 D17 -2.80674 0.00002 0.00078 0.00253 0.00331 -2.80343 D18 -0.66227 0.00002 0.00085 0.00228 0.00313 -0.65914 D19 0.66301 -0.00002 -0.00083 -0.00228 -0.00311 0.65990 D20 -1.43644 -0.00002 -0.00088 -0.00269 -0.00357 -1.44001 D21 2.80742 -0.00002 -0.00077 -0.00250 -0.00327 2.80415 D22 -1.46261 -0.00001 -0.00078 -0.00243 -0.00320 -1.46582 D23 2.72112 -0.00001 -0.00083 -0.00283 -0.00366 2.71746 D24 0.68179 -0.00001 -0.00072 -0.00264 -0.00336 0.67843 D25 2.80764 -0.00002 -0.00071 -0.00240 -0.00311 2.80453 D26 0.70819 -0.00002 -0.00076 -0.00281 -0.00357 0.70462 D27 -1.33115 -0.00002 -0.00065 -0.00262 -0.00327 -1.33441 D28 -2.45739 -0.00003 -0.00061 -0.00321 -0.00382 -2.46121 D29 0.69638 -0.00002 -0.00084 -0.00236 -0.00320 0.69318 D30 1.71718 -0.00003 -0.00063 -0.00360 -0.00422 1.71296 D31 -1.41224 -0.00002 -0.00086 -0.00275 -0.00361 -1.41584 D32 -0.32584 -0.00003 -0.00054 -0.00336 -0.00390 -0.32974 D33 2.82793 -0.00002 -0.00077 -0.00252 -0.00328 2.82464 D34 3.12873 -0.00001 0.00030 -0.00086 -0.00056 3.12817 D35 -0.00007 0.00000 -0.00005 -0.00002 -0.00007 -0.00015 D36 -0.00001 0.00000 0.00006 0.00003 0.00009 0.00008 D37 -3.12880 0.00001 -0.00030 0.00087 0.00058 -3.12823 D38 -0.69651 0.00001 0.00090 0.00237 0.00327 -0.69323 D39 1.41208 0.00002 0.00095 0.00279 0.00374 1.41582 D40 -2.82799 0.00001 0.00081 0.00253 0.00334 -2.82465 D41 2.45720 0.00003 0.00056 0.00317 0.00374 2.46093 D42 -1.71740 0.00003 0.00061 0.00359 0.00420 -1.71320 D43 0.32571 0.00003 0.00047 0.00333 0.00380 0.32951 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008868 0.001800 NO RMS Displacement 0.002397 0.001200 NO Predicted change in Energy=-9.452772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231776 0.765559 -0.076361 2 1 0 2.019581 1.140979 0.629116 3 1 0 1.520494 1.123909 -1.100783 4 6 0 1.239464 -0.752974 -0.076413 5 1 0 1.531215 -1.108345 -1.101030 6 1 0 2.031437 -1.120440 0.628639 7 6 0 -0.092292 1.408078 0.298774 8 1 0 -0.184498 1.441885 1.419422 9 1 0 -0.102719 2.468834 -0.065112 10 6 0 -1.254279 0.662495 -0.243775 11 1 0 -2.099745 1.252282 -0.622401 12 6 0 -1.247446 -0.675435 -0.243396 13 1 0 -2.086844 -1.274013 -0.621770 14 6 0 -0.077845 -1.408792 0.299393 15 1 0 -0.169502 -1.442895 1.420087 16 1 0 -0.077496 -2.469827 -0.063888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122174 0.000000 3 H 1.123038 1.800536 0.000000 4 C 1.518552 2.166428 2.156618 0.000000 5 H 2.156647 2.879473 2.232280 1.123054 0.000000 6 H 2.166443 2.261450 2.879074 1.122208 1.800590 7 C 1.518787 2.154177 2.154203 2.566025 3.305694 8 H 2.168090 2.360740 3.059337 3.013734 3.974924 9 H 2.163828 2.597943 2.348672 3.490219 4.066827 10 C 2.493816 3.421848 2.940533 2.872337 3.410240 11 H 3.410878 4.306684 3.653965 3.933125 4.357237 12 C 2.872439 3.838503 3.410901 2.493715 2.940051 13 H 3.933263 4.925406 4.358024 3.410751 3.653421 14 C 2.565950 3.318019 3.306018 1.518760 2.154188 15 H 3.013338 3.477661 3.974841 2.168107 3.059477 16 H 3.490282 4.232719 4.067391 2.163822 2.348883 6 7 8 9 10 6 H 0.000000 7 C 3.318500 0.000000 8 H 3.478681 1.124943 0.000000 9 H 4.233061 1.121483 1.806973 0.000000 10 C 3.838736 1.483397 2.125583 2.149622 0.000000 11 H 4.925604 2.214205 2.805915 2.403890 1.098188 12 C 3.421921 2.443227 2.894455 3.350913 1.337948 13 H 4.306663 3.466879 3.893776 4.272649 2.141520 14 C 2.154210 2.816908 3.064670 3.894800 2.443207 15 H 2.361038 3.064532 2.884820 4.184723 2.894452 16 H 2.597699 3.894855 4.184872 4.938726 3.350914 11 12 13 14 15 11 H 0.000000 12 C 2.141530 0.000000 13 H 2.526328 1.098204 0.000000 14 C 3.466857 1.483374 2.214223 0.000000 15 H 3.893787 2.125591 2.806048 1.124954 0.000000 16 H 4.272648 2.149616 2.403889 1.121503 1.806997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759549 -1.200966 -0.168057 2 1 0 1.131013 -2.038810 0.479483 3 1 0 1.116646 -1.417780 -1.210501 4 6 0 -0.759003 -1.201226 -0.168363 5 1 0 -1.115634 -1.417570 -1.211080 6 1 0 -1.130437 -2.039573 0.478600 7 6 0 1.408462 0.089893 0.300247 8 1 0 1.442545 0.101933 1.424609 9 1 0 2.469312 0.121021 -0.062178 10 6 0 0.668640 1.291172 -0.158074 11 1 0 1.262602 2.158557 -0.475674 12 6 0 -0.669308 1.290854 -0.157924 13 1 0 -1.263726 2.157964 -0.475476 14 6 0 -1.408446 0.089175 0.300380 15 1 0 -1.442274 0.100995 1.424762 16 1 0 -2.469414 0.119859 -0.061800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6774070 4.6626783 2.6103035 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2040967651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene IRC Product AM1 Opt to Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000001 0.000326 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109951923652E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087170 -0.000070990 -0.000009247 2 1 0.000036739 0.000007505 0.000046551 3 1 0.000010250 0.000026871 -0.000034867 4 6 -0.000066505 0.000071585 -0.000005733 5 1 0.000008738 -0.000024011 -0.000024738 6 1 0.000021289 -0.000001595 0.000031468 7 6 0.000037529 -0.000159719 -0.000050996 8 1 -0.000025434 0.000025878 0.000123750 9 1 0.000004790 0.000132649 -0.000078430 10 6 0.000089918 -0.000122518 -0.000000644 11 1 -0.000062595 0.000030729 0.000007820 12 6 0.000068295 0.000131079 -0.000029086 13 1 -0.000055299 -0.000028713 0.000015331 14 6 0.000034690 0.000129846 -0.000034211 15 1 -0.000021935 -0.000025828 0.000116770 16 1 0.000006702 -0.000122769 -0.000073738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159719 RMS 0.000066136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150870 RMS 0.000034442 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.40D-06 DEPred=-9.45D-07 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7886D-02 Trust test= 1.48D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00214 0.00563 0.01486 0.01570 0.01979 Eigenvalues --- 0.02981 0.03094 0.03807 0.04661 0.04944 Eigenvalues --- 0.05284 0.05890 0.05967 0.08104 0.08836 Eigenvalues --- 0.08970 0.09438 0.09459 0.10170 0.11913 Eigenvalues --- 0.12705 0.16000 0.16030 0.19811 0.20805 Eigenvalues --- 0.22071 0.28795 0.29196 0.31006 0.31094 Eigenvalues --- 0.31203 0.31243 0.31319 0.31328 0.31351 Eigenvalues --- 0.31679 0.32250 0.33674 0.33864 0.35604 Eigenvalues --- 0.50468 0.61037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.99330652D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.05894 -1.18586 0.12692 Iteration 1 RMS(Cart)= 0.00315000 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12060 0.00006 -0.00006 0.00018 0.00012 2.12072 R2 2.12223 0.00004 0.00003 0.00005 0.00008 2.12231 R3 2.86965 -0.00004 0.00000 -0.00013 -0.00013 2.86952 R4 2.87009 -0.00004 0.00021 -0.00060 -0.00038 2.86971 R5 2.12226 0.00003 0.00004 0.00003 0.00007 2.12233 R6 2.12067 0.00004 -0.00002 0.00011 0.00009 2.12076 R7 2.87004 -0.00003 0.00014 -0.00050 -0.00037 2.86967 R8 2.12583 0.00013 -0.00008 0.00022 0.00014 2.12598 R9 2.11930 0.00015 -0.00009 0.00038 0.00029 2.11959 R10 2.80321 -0.00002 0.00000 -0.00032 -0.00033 2.80289 R11 2.07528 0.00006 0.00001 0.00017 0.00018 2.07545 R12 2.52836 -0.00009 -0.00009 -0.00015 -0.00025 2.52811 R13 2.07530 0.00005 0.00005 0.00013 0.00018 2.07549 R14 2.80317 0.00000 -0.00001 -0.00035 -0.00036 2.80281 R15 2.12585 0.00012 -0.00004 0.00018 0.00014 2.12600 R16 2.11933 0.00014 -0.00004 0.00033 0.00029 2.11962 A1 1.86109 0.00000 -0.00005 -0.00001 -0.00006 1.86103 A2 1.90817 -0.00001 -0.00031 0.00001 -0.00030 1.90787 A3 1.89149 0.00000 -0.00013 -0.00018 -0.00031 1.89118 A4 1.89416 0.00000 -0.00030 0.00015 -0.00015 1.89401 A5 1.89067 -0.00001 0.00009 -0.00028 -0.00020 1.89047 A6 2.01248 0.00001 0.00065 0.00030 0.00094 2.01342 A7 1.89418 0.00000 -0.00030 0.00014 -0.00015 1.89402 A8 1.90816 0.00000 -0.00032 0.00000 -0.00032 1.90784 A9 2.01242 0.00001 0.00063 0.00033 0.00095 2.01337 A10 1.86111 0.00000 -0.00007 -0.00002 -0.00009 1.86102 A11 1.89066 -0.00001 0.00010 -0.00028 -0.00018 1.89048 A12 1.89153 0.00000 -0.00009 -0.00019 -0.00028 1.89125 A13 1.90734 0.00002 0.00000 0.00023 0.00023 1.90757 A14 1.90509 0.00000 -0.00024 -0.00024 -0.00048 1.90461 A15 1.96052 -0.00002 0.00070 0.00009 0.00079 1.96131 A16 1.86925 0.00000 -0.00005 0.00003 -0.00002 1.86923 A17 1.89152 0.00000 -0.00003 0.00000 -0.00003 1.89149 A18 1.92778 0.00001 -0.00041 -0.00011 -0.00052 1.92726 A19 2.04792 -0.00001 -0.00038 -0.00021 -0.00058 2.04734 A20 2.09267 0.00002 0.00070 0.00034 0.00103 2.09371 A21 2.14251 -0.00001 -0.00033 -0.00013 -0.00046 2.14205 A22 2.14247 -0.00001 -0.00046 -0.00005 -0.00051 2.14197 A23 2.09267 0.00001 0.00077 0.00028 0.00105 2.09372 A24 2.04797 -0.00001 -0.00032 -0.00023 -0.00055 2.04742 A25 1.96045 -0.00003 0.00071 0.00006 0.00077 1.96122 A26 1.90738 0.00002 0.00003 0.00024 0.00027 1.90765 A27 1.90510 0.00000 -0.00025 -0.00020 -0.00045 1.90465 A28 1.89154 0.00000 -0.00001 -0.00001 -0.00002 1.89153 A29 1.92778 0.00001 -0.00039 -0.00014 -0.00052 1.92725 A30 1.86925 0.00000 -0.00012 0.00005 -0.00007 1.86918 D1 -2.02414 0.00000 0.00036 -0.00006 0.00030 -2.02384 D2 -0.00054 0.00000 -0.00006 -0.00001 -0.00006 -0.00060 D3 2.13522 0.00000 0.00003 -0.00003 0.00000 2.13522 D4 -0.00057 0.00000 -0.00003 0.00002 -0.00001 -0.00058 D5 2.02304 0.00000 -0.00044 0.00007 -0.00037 2.02266 D6 -2.12440 0.00000 -0.00036 0.00005 -0.00031 -2.12470 D7 2.12329 0.00000 0.00030 -0.00003 0.00027 2.12356 D8 -2.13629 0.00000 -0.00011 0.00002 -0.00010 -2.13639 D9 -0.00054 0.00000 -0.00003 0.00000 -0.00003 -0.00057 D10 -0.70390 0.00000 0.00343 0.00120 0.00463 -0.69927 D11 1.33510 0.00001 0.00324 0.00123 0.00447 1.33957 D12 -2.80379 0.00001 0.00302 0.00098 0.00400 -2.79980 D13 -2.71670 0.00001 0.00351 0.00145 0.00496 -2.71174 D14 -0.67770 0.00001 0.00331 0.00148 0.00480 -0.67290 D15 1.46659 0.00001 0.00310 0.00123 0.00433 1.47092 D16 1.44075 0.00000 0.00339 0.00127 0.00466 1.44541 D17 -2.80343 0.00001 0.00319 0.00130 0.00449 -2.79894 D18 -0.65914 0.00000 0.00298 0.00105 0.00403 -0.65512 D19 0.65990 0.00000 -0.00296 -0.00100 -0.00397 0.65593 D20 -1.44001 0.00000 -0.00343 -0.00120 -0.00463 -1.44464 D21 2.80415 -0.00001 -0.00316 -0.00128 -0.00444 2.79971 D22 -1.46582 -0.00001 -0.00308 -0.00120 -0.00428 -1.47010 D23 2.71746 -0.00001 -0.00355 -0.00139 -0.00494 2.71252 D24 0.67843 -0.00001 -0.00327 -0.00148 -0.00475 0.67368 D25 2.80453 -0.00001 -0.00301 -0.00092 -0.00394 2.80059 D26 0.70462 0.00000 -0.00348 -0.00112 -0.00459 0.70002 D27 -1.33441 -0.00001 -0.00320 -0.00120 -0.00440 -1.33882 D28 -2.46121 -0.00001 -0.00380 -0.00126 -0.00506 -2.46626 D29 0.69318 0.00000 -0.00306 -0.00112 -0.00418 0.68900 D30 1.71296 -0.00002 -0.00422 -0.00160 -0.00583 1.70713 D31 -1.41584 -0.00001 -0.00348 -0.00147 -0.00495 -1.42079 D32 -0.32974 -0.00002 -0.00392 -0.00158 -0.00550 -0.33524 D33 2.82464 -0.00001 -0.00317 -0.00145 -0.00462 2.82002 D34 3.12817 -0.00001 -0.00071 -0.00024 -0.00095 3.12722 D35 -0.00015 0.00000 -0.00006 0.00008 0.00002 -0.00012 D36 0.00008 0.00000 0.00007 -0.00009 -0.00002 0.00006 D37 -3.12823 0.00001 0.00073 0.00022 0.00095 -3.12728 D38 -0.69323 0.00000 0.00311 0.00103 0.00414 -0.68910 D39 1.41582 0.00001 0.00358 0.00136 0.00495 1.42076 D40 -2.82465 0.00001 0.00321 0.00134 0.00456 -2.82010 D41 2.46093 0.00001 0.00373 0.00133 0.00506 2.46599 D42 -1.71320 0.00002 0.00421 0.00166 0.00587 -1.70733 D43 0.32951 0.00002 0.00384 0.00164 0.00548 0.33499 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.012159 0.001800 NO RMS Displacement 0.003149 0.001200 NO Predicted change in Energy=-7.872456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231886 0.765531 -0.075536 2 1 0 2.018565 1.140636 0.631463 3 1 0 1.522772 1.123757 -1.099433 4 6 0 1.239565 -0.752935 -0.075602 5 1 0 1.533471 -1.108135 -1.099704 6 1 0 2.030446 -1.120099 0.630910 7 6 0 -0.092099 1.409258 0.296996 8 1 0 -0.184376 1.447976 1.417556 9 1 0 -0.102270 2.468570 -0.071546 10 6 0 -1.254556 0.662419 -0.242334 11 1 0 -2.101617 1.251813 -0.618272 12 6 0 -1.247708 -0.675381 -0.241957 13 1 0 -2.088726 -1.273559 -0.617637 14 6 0 -0.077644 -1.409972 0.297629 15 1 0 -0.169333 -1.449001 1.418236 16 1 0 -0.077078 -2.469578 -0.070268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122237 0.000000 3 H 1.123079 1.800582 0.000000 4 C 1.518485 2.166193 2.156481 0.000000 5 H 2.156501 2.879101 2.231918 1.123090 0.000000 6 H 2.166187 2.260766 2.878665 1.122257 1.800598 7 C 1.518585 2.153817 2.153911 2.566561 3.306133 8 H 2.168145 2.359099 3.058546 3.016809 3.977599 9 H 2.163407 2.599148 2.346451 3.489790 4.065166 10 C 2.494163 3.421335 2.942958 2.872572 3.412190 11 H 3.412224 4.306982 3.658430 3.934082 4.360619 12 C 2.872683 3.837880 3.412877 2.494037 2.942442 13 H 3.934237 4.925284 4.361441 3.412092 3.657877 14 C 2.566502 3.318304 3.306493 1.518565 2.153912 15 H 3.016441 3.480248 3.977557 2.168192 3.058717 16 H 3.489891 4.232941 4.065803 2.163433 2.346728 6 7 8 9 10 6 H 0.000000 7 C 3.318786 0.000000 8 H 3.481272 1.125019 0.000000 9 H 4.233257 1.121636 1.807146 0.000000 10 C 3.838120 1.483223 2.125469 2.149212 0.000000 11 H 4.925482 2.213745 2.803370 2.403496 1.098283 12 C 3.421398 2.443691 2.897120 3.350447 1.337818 13 H 4.306971 3.467071 3.895550 4.271738 2.141192 14 C 2.153868 2.819267 3.071400 3.896150 2.443663 15 H 2.359467 3.071284 2.897016 4.191814 2.897119 16 H 2.598923 3.896213 4.191940 4.938212 3.350443 11 12 13 14 15 11 H 0.000000 12 C 2.141227 0.000000 13 H 2.525405 1.098300 0.000000 14 C 3.467051 1.483181 2.213768 0.000000 15 H 3.895572 2.125469 2.803503 1.125029 0.000000 16 H 4.271746 2.149185 2.403498 1.121656 1.807133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759795 -1.201005 -0.166929 2 1 0 1.131138 -2.037523 0.482501 3 1 0 1.116810 -1.420297 -1.208926 4 6 0 -0.758690 -1.201601 -0.167253 5 1 0 -1.115107 -1.420574 -1.209534 6 1 0 -1.129628 -2.038824 0.481534 7 6 0 1.409621 0.090259 0.298328 8 1 0 1.448609 0.102751 1.422602 9 1 0 2.469021 0.121584 -0.068767 10 6 0 0.668273 1.291459 -0.157167 11 1 0 1.261654 2.160271 -0.472272 12 6 0 -0.669545 1.290821 -0.157024 13 1 0 -1.263751 2.159109 -0.472076 14 6 0 -1.409646 0.088903 0.298466 15 1 0 -1.448407 0.101166 1.422760 16 1 0 -2.469191 0.119324 -0.068348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783333 4.6608173 2.6083525 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1942994525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene IRC Product AM1 Opt to Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000001 -0.000114 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109960628035E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007085 -0.000074362 -0.000016906 2 1 0.000045218 0.000005662 0.000021650 3 1 0.000019345 0.000012023 -0.000031126 4 6 0.000026829 0.000075291 -0.000013859 5 1 0.000014682 -0.000011010 -0.000025171 6 1 0.000032670 -0.000003817 0.000014435 7 6 0.000009590 -0.000063862 -0.000007044 8 1 -0.000025102 0.000021362 0.000075617 9 1 -0.000005369 0.000098249 -0.000021276 10 6 -0.000009503 -0.000033416 -0.000005438 11 1 -0.000038256 0.000016143 -0.000011526 12 6 -0.000049005 0.000052218 -0.000035838 13 1 -0.000029287 -0.000017033 -0.000004315 14 6 0.000019939 0.000027919 0.000010935 15 1 -0.000019138 -0.000017061 0.000070052 16 1 0.000000302 -0.000088306 -0.000020191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098249 RMS 0.000036979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099829 RMS 0.000027545 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.70D-07 DEPred=-7.87D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00199 0.00563 0.01485 0.01561 0.01978 Eigenvalues --- 0.02980 0.03077 0.03802 0.04633 0.04942 Eigenvalues --- 0.05278 0.05940 0.05966 0.08114 0.08845 Eigenvalues --- 0.08995 0.09459 0.09486 0.10173 0.11919 Eigenvalues --- 0.12733 0.16005 0.16033 0.19833 0.20821 Eigenvalues --- 0.22057 0.28806 0.29202 0.31010 0.31151 Eigenvalues --- 0.31221 0.31243 0.31325 0.31346 0.31365 Eigenvalues --- 0.31748 0.32268 0.33658 0.33868 0.36440 Eigenvalues --- 0.49679 0.57112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.93666735D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96551 0.34938 -0.57970 0.26481 Iteration 1 RMS(Cart)= 0.00030076 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12072 0.00005 0.00006 0.00009 0.00014 2.12086 R2 2.12231 0.00004 0.00008 0.00002 0.00009 2.12241 R3 2.86952 -0.00002 -0.00005 -0.00004 -0.00008 2.86944 R4 2.86971 0.00008 0.00015 -0.00001 0.00014 2.86985 R5 2.12233 0.00003 0.00006 0.00002 0.00008 2.12241 R6 2.12076 0.00003 0.00003 0.00007 0.00010 2.12086 R7 2.86967 0.00008 0.00013 0.00002 0.00015 2.86983 R8 2.12598 0.00008 0.00019 0.00000 0.00019 2.12617 R9 2.11959 0.00010 0.00018 0.00010 0.00028 2.11986 R10 2.80289 0.00006 0.00009 0.00001 0.00009 2.80298 R11 2.07545 0.00004 0.00006 0.00006 0.00012 2.07557 R12 2.52811 0.00001 -0.00005 0.00005 0.00000 2.52811 R13 2.07549 0.00003 0.00006 0.00003 0.00009 2.07558 R14 2.80281 0.00009 0.00013 0.00003 0.00016 2.80297 R15 2.12600 0.00007 0.00019 -0.00002 0.00017 2.12617 R16 2.11962 0.00009 0.00018 0.00007 0.00025 2.11987 A1 1.86103 0.00000 0.00001 -0.00010 -0.00009 1.86094 A2 1.90787 -0.00001 -0.00011 0.00003 -0.00008 1.90779 A3 1.89118 0.00001 0.00001 0.00008 0.00008 1.89126 A4 1.89401 0.00000 -0.00002 0.00001 -0.00001 1.89400 A5 1.89047 0.00000 0.00007 -0.00008 0.00000 1.89047 A6 2.01342 0.00000 0.00004 0.00004 0.00008 2.01351 A7 1.89402 0.00000 -0.00002 0.00002 0.00000 1.89403 A8 1.90784 -0.00001 -0.00010 0.00004 -0.00006 1.90778 A9 2.01337 0.00000 0.00004 0.00005 0.00009 2.01346 A10 1.86102 0.00000 0.00000 -0.00008 -0.00008 1.86094 A11 1.89048 0.00000 0.00007 -0.00009 -0.00003 1.89046 A12 1.89125 0.00001 0.00001 0.00005 0.00006 1.89130 A13 1.90757 0.00002 0.00005 0.00014 0.00019 1.90776 A14 1.90461 0.00000 -0.00003 0.00002 -0.00001 1.90460 A15 1.96131 0.00000 0.00002 0.00006 0.00008 1.96139 A16 1.86923 -0.00001 0.00001 -0.00017 -0.00016 1.86907 A17 1.89149 -0.00001 0.00002 -0.00009 -0.00007 1.89141 A18 1.92726 0.00000 -0.00007 0.00003 -0.00004 1.92722 A19 2.04734 0.00001 0.00000 -0.00002 -0.00001 2.04733 A20 2.09371 0.00000 0.00004 0.00005 0.00009 2.09379 A21 2.14205 -0.00001 -0.00005 -0.00003 -0.00007 2.14198 A22 2.14197 0.00000 -0.00006 0.00005 -0.00002 2.14195 A23 2.09372 -0.00001 0.00005 0.00001 0.00006 2.09378 A24 2.04742 0.00000 0.00001 -0.00005 -0.00004 2.04737 A25 1.96122 0.00000 0.00000 0.00006 0.00006 1.96128 A26 1.90765 0.00001 0.00004 0.00011 0.00015 1.90780 A27 1.90465 0.00000 -0.00004 0.00001 -0.00003 1.90462 A28 1.89153 -0.00001 0.00004 -0.00009 -0.00006 1.89147 A29 1.92725 0.00000 -0.00005 0.00003 -0.00002 1.92724 A30 1.86918 -0.00001 0.00000 -0.00013 -0.00012 1.86906 D1 -2.02384 0.00001 0.00006 0.00008 0.00014 -2.02370 D2 -0.00060 0.00000 0.00000 0.00002 0.00002 -0.00059 D3 2.13522 0.00001 -0.00004 0.00015 0.00011 2.13532 D4 -0.00058 0.00000 0.00000 -0.00002 -0.00002 -0.00060 D5 2.02266 -0.00001 -0.00006 -0.00008 -0.00014 2.02252 D6 -2.12470 -0.00001 -0.00010 0.00006 -0.00005 -2.12475 D7 2.12356 0.00000 0.00011 -0.00008 0.00003 2.12359 D8 -2.13639 -0.00001 0.00005 -0.00014 -0.00009 -2.13648 D9 -0.00057 0.00000 0.00001 0.00000 0.00000 -0.00057 D10 -0.69927 0.00000 0.00032 0.00009 0.00041 -0.69886 D11 1.33957 0.00000 0.00035 -0.00003 0.00032 1.33989 D12 -2.79980 0.00000 0.00025 0.00006 0.00032 -2.79948 D13 -2.71174 0.00000 0.00027 0.00020 0.00047 -2.71127 D14 -0.67290 0.00000 0.00030 0.00008 0.00038 -0.67252 D15 1.47092 0.00000 0.00020 0.00018 0.00038 1.47130 D16 1.44541 0.00000 0.00021 0.00021 0.00042 1.44583 D17 -2.79894 -0.00001 0.00024 0.00010 0.00033 -2.79860 D18 -0.65512 -0.00001 0.00014 0.00019 0.00033 -0.65479 D19 0.65593 0.00000 -0.00016 -0.00017 -0.00033 0.65561 D20 -1.44464 0.00000 -0.00023 -0.00016 -0.00040 -1.44503 D21 2.79971 0.00001 -0.00024 -0.00008 -0.00032 2.79939 D22 -1.47010 0.00000 -0.00021 -0.00016 -0.00037 -1.47047 D23 2.71252 0.00000 -0.00029 -0.00015 -0.00044 2.71207 D24 0.67368 0.00000 -0.00030 -0.00007 -0.00037 0.67331 D25 2.80059 0.00000 -0.00025 -0.00004 -0.00030 2.80029 D26 0.70002 0.00000 -0.00033 -0.00004 -0.00037 0.69965 D27 -1.33882 0.00000 -0.00034 0.00004 -0.00029 -1.33911 D28 -2.46626 0.00000 -0.00052 0.00008 -0.00044 -2.46670 D29 0.68900 0.00000 -0.00017 -0.00021 -0.00038 0.68862 D30 1.70713 -0.00002 -0.00061 -0.00007 -0.00068 1.70645 D31 -1.42079 -0.00001 -0.00025 -0.00036 -0.00062 -1.42141 D32 -0.33524 0.00000 -0.00059 0.00017 -0.00042 -0.33566 D33 2.82002 0.00001 -0.00024 -0.00012 -0.00036 2.81966 D34 3.12722 0.00000 -0.00040 0.00027 -0.00013 3.12709 D35 -0.00012 0.00000 0.00002 0.00002 0.00004 -0.00008 D36 0.00006 0.00000 -0.00002 -0.00004 -0.00006 0.00000 D37 -3.12728 0.00000 0.00039 -0.00029 0.00011 -3.12717 D38 -0.68910 0.00000 0.00014 0.00019 0.00033 -0.68877 D39 1.42076 0.00001 0.00022 0.00030 0.00052 1.42128 D40 -2.82010 0.00000 0.00022 0.00011 0.00033 -2.81977 D41 2.46599 0.00000 0.00054 -0.00005 0.00048 2.46648 D42 -1.70733 0.00001 0.00061 0.00006 0.00067 -1.70666 D43 0.33499 0.00000 0.00061 -0.00013 0.00049 0.33548 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-7.911884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1222 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1231 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5185 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5186 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.1231 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1223 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5186 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.125 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.4832 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3378 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4832 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.125 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.1217 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 106.6293 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3129 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.3566 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5187 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.316 -DE/DX = 0.0 ! ! A6 A(4,1,7) 115.3606 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.5196 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3111 -DE/DX = 0.0 ! ! A9 A(1,4,14) 115.3576 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6284 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.3167 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.3606 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.2957 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.126 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.3745 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0991 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.3743 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.4238 -DE/DX = 0.0 ! ! A19 A(7,10,11) 117.3041 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.9605 -DE/DX = 0.0 ! ! A21 A(11,10,12) 122.7305 -DE/DX = 0.0 ! ! A22 A(10,12,13) 122.7256 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.9613 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.3083 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.3694 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.3001 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.1282 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.3766 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.4234 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.9575 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0344 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.3389 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.033 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.8901 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.7366 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 121.671 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -122.4059 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0326 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -40.0653 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 76.7516 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -160.4165 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -155.3712 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -38.5543 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 84.2776 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 82.8158 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -160.3673 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -37.5354 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 37.5822 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -82.7715 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 160.4116 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -84.2305 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 155.4157 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 38.5989 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 160.4621 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 40.1083 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -76.7085 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -141.3064 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 39.4768 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 97.8114 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -81.4055 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -19.2079 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 161.5752 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.1763 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.007 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0035 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.1798 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -39.4823 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 81.4038 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -161.5796 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 141.291 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -97.8229 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 19.1936 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231886 0.765531 -0.075536 2 1 0 2.018565 1.140636 0.631463 3 1 0 1.522772 1.123757 -1.099433 4 6 0 1.239565 -0.752935 -0.075602 5 1 0 1.533471 -1.108135 -1.099704 6 1 0 2.030446 -1.120099 0.630910 7 6 0 -0.092099 1.409258 0.296996 8 1 0 -0.184376 1.447976 1.417556 9 1 0 -0.102270 2.468570 -0.071546 10 6 0 -1.254556 0.662419 -0.242334 11 1 0 -2.101617 1.251813 -0.618272 12 6 0 -1.247708 -0.675381 -0.241957 13 1 0 -2.088726 -1.273559 -0.617637 14 6 0 -0.077644 -1.409972 0.297629 15 1 0 -0.169333 -1.449001 1.418236 16 1 0 -0.077078 -2.469578 -0.070268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122237 0.000000 3 H 1.123079 1.800582 0.000000 4 C 1.518485 2.166193 2.156481 0.000000 5 H 2.156501 2.879101 2.231918 1.123090 0.000000 6 H 2.166187 2.260766 2.878665 1.122257 1.800598 7 C 1.518585 2.153817 2.153911 2.566561 3.306133 8 H 2.168145 2.359099 3.058546 3.016809 3.977599 9 H 2.163407 2.599148 2.346451 3.489790 4.065166 10 C 2.494163 3.421335 2.942958 2.872572 3.412190 11 H 3.412224 4.306982 3.658430 3.934082 4.360619 12 C 2.872683 3.837880 3.412877 2.494037 2.942442 13 H 3.934237 4.925284 4.361441 3.412092 3.657877 14 C 2.566502 3.318304 3.306493 1.518565 2.153912 15 H 3.016441 3.480248 3.977557 2.168192 3.058717 16 H 3.489891 4.232941 4.065803 2.163433 2.346728 6 7 8 9 10 6 H 0.000000 7 C 3.318786 0.000000 8 H 3.481272 1.125019 0.000000 9 H 4.233257 1.121636 1.807146 0.000000 10 C 3.838120 1.483223 2.125469 2.149212 0.000000 11 H 4.925482 2.213745 2.803370 2.403496 1.098283 12 C 3.421398 2.443691 2.897120 3.350447 1.337818 13 H 4.306971 3.467071 3.895550 4.271738 2.141192 14 C 2.153868 2.819267 3.071400 3.896150 2.443663 15 H 2.359467 3.071284 2.897016 4.191814 2.897119 16 H 2.598923 3.896213 4.191940 4.938212 3.350443 11 12 13 14 15 11 H 0.000000 12 C 2.141227 0.000000 13 H 2.525405 1.098300 0.000000 14 C 3.467051 1.483181 2.213768 0.000000 15 H 3.895572 2.125469 2.803503 1.125029 0.000000 16 H 4.271746 2.149185 2.403498 1.121656 1.807133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759795 -1.201005 -0.166929 2 1 0 1.131138 -2.037523 0.482501 3 1 0 1.116810 -1.420297 -1.208926 4 6 0 -0.758690 -1.201601 -0.167253 5 1 0 -1.115107 -1.420574 -1.209534 6 1 0 -1.129628 -2.038824 0.481534 7 6 0 1.409621 0.090259 0.298328 8 1 0 1.448609 0.102751 1.422602 9 1 0 2.469021 0.121584 -0.068767 10 6 0 0.668273 1.291459 -0.157167 11 1 0 1.261654 2.160271 -0.472272 12 6 0 -0.669545 1.290821 -0.157024 13 1 0 -1.263751 2.159109 -0.472076 14 6 0 -1.409646 0.088903 0.298466 15 1 0 -1.448407 0.101166 1.422760 16 1 0 -2.469191 0.119324 -0.068348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783333 4.6608173 2.6083525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42122 -1.15811 -1.15427 -0.88322 -0.83655 Alpha occ. eigenvalues -- -0.64858 -0.62435 -0.60066 -0.53231 -0.50163 Alpha occ. eigenvalues -- -0.50148 -0.47882 -0.47295 -0.42288 -0.42033 Alpha occ. eigenvalues -- -0.39665 -0.35150 Alpha virt. eigenvalues -- 0.04863 0.13674 0.14325 0.14437 0.15822 Alpha virt. eigenvalues -- 0.15987 0.16474 0.16617 0.17326 0.17803 Alpha virt. eigenvalues -- 0.18071 0.18464 0.18971 0.19435 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149843 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924627 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149837 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.922320 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924623 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129244 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913177 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917526 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167144 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876125 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167145 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.876129 0.000000 0.000000 0.000000 14 C 0.000000 4.129236 0.000000 0.000000 15 H 0.000000 0.000000 0.913173 0.000000 16 H 0.000000 0.000000 0.000000 0.917527 Mulliken charges: 1 1 C -0.149843 2 H 0.075373 3 H 0.077675 4 C -0.149837 5 H 0.077680 6 H 0.075377 7 C -0.129244 8 H 0.086823 9 H 0.082474 10 C -0.167144 11 H 0.123875 12 C -0.167145 13 H 0.123871 14 C -0.129236 15 H 0.086827 16 H 0.082473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003205 4 C 0.003220 7 C 0.040053 10 C -0.043270 12 C -0.043274 14 C 0.040064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2125 Z= 0.1185 Tot= 0.2433 N-N= 1.451942994525D+02 E-N=-2.459579259933D+02 KE=-2.164162118249D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C6H10|AM5713|02-Feb-2016| 0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Cyclohexe ne IRC Product AM1 Opt to Minimum||0,1|C,1.2318858478,0.7655305947,-0. 0755359031|H,2.0185651187,1.1406359445,0.631462546|H,1.5227719427,1.12 37572357,-1.0994332285|C,1.2395654067,-0.7529350897,-0.0756024291|H,1. 533471357,-1.1081347815,-1.0997037946|H,2.0304461706,-1.1200992402,0.6 309101305|C,-0.0920986534,1.4092579234,0.2969958112|H,-0.1843758976,1. 4479759308,1.4175555789|H,-0.1022696741,2.4685697858,-0.0715460867|C,- 1.2545561388,0.662419378,-0.2423338196|H,-2.1016167178,1.2518133502,-0 .6182717278|C,-1.247708328,-0.6753811399,-0.2419565737|H,-2.0887258861 ,-1.2735587333,-0.6176369978|C,-0.0776438932,-1.4099722867,0.297628734 1|H,-0.1693327973,-1.4490010351,1.418235733|H,-0.0770778572,-2.4695778 367,-0.0702679726||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0109961|RM SD=4.131e-009|RMSF=3.698e-005|Dipole=0.0801105,0.0004304,0.0524113|PG= C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 14:55:07 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene IRC Product AM1 Opt to Minimum.chk" ------------------------------------------ Cyclohexene IRC Product AM1 Opt to Minimum ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2318858478,0.7655305947,-0.0755359031 H,0,2.0185651187,1.1406359445,0.631462546 H,0,1.5227719427,1.1237572357,-1.0994332285 C,0,1.2395654067,-0.7529350897,-0.0756024291 H,0,1.533471357,-1.1081347815,-1.0997037946 H,0,2.0304461706,-1.1200992402,0.6309101305 C,0,-0.0920986534,1.4092579234,0.2969958112 H,0,-0.1843758976,1.4479759308,1.4175555789 H,0,-0.1022696741,2.4685697858,-0.0715460867 C,0,-1.2545561388,0.662419378,-0.2423338196 H,0,-2.1016167178,1.2518133502,-0.6182717278 C,0,-1.247708328,-0.6753811399,-0.2419565737 H,0,-2.0887258861,-1.2735587333,-0.6176369978 C,0,-0.0776438932,-1.4099722867,0.2976287341 H,0,-0.1693327973,-1.4490010351,1.418235733 H,0,-0.0770778572,-2.4695778367,-0.0702679726 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1222 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1231 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5185 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5186 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1231 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1223 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.5186 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.125 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1216 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4832 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3378 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4832 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.125 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1217 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.6293 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.3129 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.3566 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5187 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.316 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 115.3606 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 108.5196 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.3111 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 115.3576 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.6284 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 108.3167 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 108.3606 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.2957 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.126 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 112.3745 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0991 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.3743 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.4238 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 117.3041 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.9605 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 122.7305 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 122.7256 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.9613 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.3083 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 112.3694 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.3001 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.1282 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.3766 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.4234 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.096 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.9575 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0344 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 122.3389 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.033 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.8901 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -121.7366 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 121.671 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -122.4059 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.0326 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -40.0653 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 76.7516 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -160.4165 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -155.3712 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -38.5543 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 84.2776 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 82.8158 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -160.3673 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -37.5354 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 37.5822 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -82.7715 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 160.4116 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -84.2305 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 155.4157 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 38.5989 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 160.4621 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 40.1083 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -76.7085 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -141.3064 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 39.4768 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 97.8114 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -81.4055 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -19.2079 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 161.5752 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 179.1763 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.007 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0035 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -179.1798 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -39.4823 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 81.4038 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -161.5796 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 141.291 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -97.8229 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 19.1936 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231886 0.765531 -0.075536 2 1 0 2.018565 1.140636 0.631463 3 1 0 1.522772 1.123757 -1.099433 4 6 0 1.239565 -0.752935 -0.075602 5 1 0 1.533471 -1.108135 -1.099704 6 1 0 2.030446 -1.120099 0.630910 7 6 0 -0.092099 1.409258 0.296996 8 1 0 -0.184376 1.447976 1.417556 9 1 0 -0.102270 2.468570 -0.071546 10 6 0 -1.254556 0.662419 -0.242334 11 1 0 -2.101617 1.251813 -0.618272 12 6 0 -1.247708 -0.675381 -0.241957 13 1 0 -2.088726 -1.273559 -0.617637 14 6 0 -0.077644 -1.409972 0.297629 15 1 0 -0.169333 -1.449001 1.418236 16 1 0 -0.077078 -2.469578 -0.070268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122237 0.000000 3 H 1.123079 1.800582 0.000000 4 C 1.518485 2.166193 2.156481 0.000000 5 H 2.156501 2.879101 2.231918 1.123090 0.000000 6 H 2.166187 2.260766 2.878665 1.122257 1.800598 7 C 1.518585 2.153817 2.153911 2.566561 3.306133 8 H 2.168145 2.359099 3.058546 3.016809 3.977599 9 H 2.163407 2.599148 2.346451 3.489790 4.065166 10 C 2.494163 3.421335 2.942958 2.872572 3.412190 11 H 3.412224 4.306982 3.658430 3.934082 4.360619 12 C 2.872683 3.837880 3.412877 2.494037 2.942442 13 H 3.934237 4.925284 4.361441 3.412092 3.657877 14 C 2.566502 3.318304 3.306493 1.518565 2.153912 15 H 3.016441 3.480248 3.977557 2.168192 3.058717 16 H 3.489891 4.232941 4.065803 2.163433 2.346728 6 7 8 9 10 6 H 0.000000 7 C 3.318786 0.000000 8 H 3.481272 1.125019 0.000000 9 H 4.233257 1.121636 1.807146 0.000000 10 C 3.838120 1.483223 2.125469 2.149212 0.000000 11 H 4.925482 2.213745 2.803370 2.403496 1.098283 12 C 3.421398 2.443691 2.897120 3.350447 1.337818 13 H 4.306971 3.467071 3.895550 4.271738 2.141192 14 C 2.153868 2.819267 3.071400 3.896150 2.443663 15 H 2.359467 3.071284 2.897016 4.191814 2.897119 16 H 2.598923 3.896213 4.191940 4.938212 3.350443 11 12 13 14 15 11 H 0.000000 12 C 2.141227 0.000000 13 H 2.525405 1.098300 0.000000 14 C 3.467051 1.483181 2.213768 0.000000 15 H 3.895572 2.125469 2.803503 1.125029 0.000000 16 H 4.271746 2.149185 2.403498 1.121656 1.807133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759795 -1.201005 -0.166929 2 1 0 1.131138 -2.037523 0.482501 3 1 0 1.116810 -1.420297 -1.208926 4 6 0 -0.758690 -1.201601 -0.167253 5 1 0 -1.115107 -1.420574 -1.209534 6 1 0 -1.129628 -2.038824 0.481534 7 6 0 1.409621 0.090259 0.298328 8 1 0 1.448609 0.102751 1.422602 9 1 0 2.469021 0.121584 -0.068767 10 6 0 0.668273 1.291459 -0.157167 11 1 0 1.261654 2.160271 -0.472272 12 6 0 -0.669545 1.290821 -0.157024 13 1 0 -1.263751 2.159109 -0.472076 14 6 0 -1.409646 0.088903 0.298466 15 1 0 -1.448407 0.101166 1.422760 16 1 0 -2.469191 0.119324 -0.068348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783333 4.6608173 2.6083525 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1942994525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexene IRC Product AM1 Opt to Minimum.chk" B after Tr= 0.000000 0.000000 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109960628032E-01 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.83D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.15 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42122 -1.15811 -1.15427 -0.88322 -0.83655 Alpha occ. eigenvalues -- -0.64858 -0.62435 -0.60066 -0.53231 -0.50163 Alpha occ. eigenvalues -- -0.50148 -0.47882 -0.47295 -0.42288 -0.42033 Alpha occ. eigenvalues -- -0.39665 -0.35150 Alpha virt. eigenvalues -- 0.04863 0.13674 0.14325 0.14437 0.15822 Alpha virt. eigenvalues -- 0.15987 0.16474 0.16617 0.17326 0.17803 Alpha virt. eigenvalues -- 0.18071 0.18464 0.18971 0.19435 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149843 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924627 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149837 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.922320 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924623 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129244 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913177 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917526 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167144 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876125 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167145 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.876129 0.000000 0.000000 0.000000 14 C 0.000000 4.129236 0.000000 0.000000 15 H 0.000000 0.000000 0.913173 0.000000 16 H 0.000000 0.000000 0.000000 0.917527 Mulliken charges: 1 1 C -0.149843 2 H 0.075373 3 H 0.077675 4 C -0.149837 5 H 0.077680 6 H 0.075377 7 C -0.129244 8 H 0.086823 9 H 0.082474 10 C -0.167144 11 H 0.123875 12 C -0.167145 13 H 0.123871 14 C -0.129236 15 H 0.086827 16 H 0.082473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003205 4 C 0.003220 7 C 0.040053 10 C -0.043270 12 C -0.043274 14 C 0.040064 APT charges: 1 1 C -0.023172 2 H 0.010968 3 H 0.014314 4 C -0.023165 5 H 0.014315 6 H 0.010975 7 C -0.015432 8 H 0.020211 9 H 0.024760 10 C -0.128713 11 H 0.097060 12 C -0.128723 13 H 0.097055 14 C -0.015428 15 H 0.020219 16 H 0.024760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002110 4 C 0.002125 7 C 0.029539 10 C -0.031653 12 C -0.031668 14 C 0.029550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2125 Z= 0.1185 Tot= 0.2433 N-N= 1.451942994525D+02 E-N=-2.459579259957D+02 KE=-2.164162118203D+01 Exact polarizability: 63.511 0.009 44.285 -0.001 -3.808 36.647 Approx polarizability: 43.796 0.008 27.361 -0.001 -2.668 24.153 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -54.5173 -10.0161 -8.7644 -7.4359 -0.0026 0.0081 Low frequencies --- 0.0574 151.4056 380.6050 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7894094 0.3977150 2.1368424 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -54.5082 151.4055 380.6049 Red. masses -- 1.5934 1.7325 1.9372 Frc consts -- 0.0028 0.0234 0.1653 IR Inten -- 0.0567 0.0170 0.3327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.14 0.00 -0.02 0.06 -0.05 0.02 0.00 2 1 -0.17 0.09 0.40 -0.02 0.05 0.16 -0.05 0.02 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.18 0.08 -0.06 -0.01 0.00 4 6 0.00 0.04 -0.14 0.00 -0.02 0.06 -0.05 -0.02 0.00 5 1 0.16 0.33 -0.25 0.02 -0.18 0.08 -0.06 0.01 0.00 6 1 -0.17 -0.09 -0.40 0.02 0.05 0.16 -0.05 -0.02 -0.01 7 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.00 -0.03 8 1 0.15 0.11 -0.06 0.39 0.01 -0.14 0.34 -0.09 -0.04 9 1 -0.02 0.00 -0.17 -0.01 0.01 -0.41 -0.06 0.02 -0.31 10 6 -0.02 0.00 -0.04 0.00 0.02 0.08 0.00 0.06 0.18 11 1 -0.04 0.00 -0.08 -0.03 0.10 0.22 -0.01 0.16 0.45 12 6 -0.02 0.00 0.04 0.00 0.02 0.08 0.00 -0.06 -0.18 13 1 -0.04 0.00 0.08 0.03 0.10 0.22 -0.01 -0.16 -0.45 14 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 0.00 0.03 15 1 0.15 -0.11 0.06 -0.39 0.01 -0.14 0.34 0.09 0.04 16 1 -0.02 0.00 0.17 0.01 0.01 -0.41 -0.06 -0.02 0.31 4 5 6 A A A Frequencies -- 485.1817 549.6221 727.4871 Red. masses -- 2.6385 4.5156 1.6293 Frc consts -- 0.3659 0.8037 0.5080 IR Inten -- 2.8855 0.0078 0.2579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.00 0.20 -0.20 -0.06 -0.01 0.04 0.06 2 1 -0.01 -0.02 -0.19 0.12 -0.22 -0.05 0.00 -0.10 -0.15 3 1 -0.07 0.30 -0.08 0.17 -0.29 -0.04 -0.02 0.30 -0.01 4 6 -0.01 0.12 0.00 0.20 0.20 0.06 -0.01 -0.04 -0.06 5 1 0.07 0.30 -0.08 0.17 0.29 0.04 -0.02 -0.30 0.01 6 1 0.01 -0.02 -0.19 0.12 0.22 0.05 0.00 0.10 0.15 7 6 0.18 0.01 0.07 -0.04 -0.14 -0.03 0.05 -0.01 0.09 8 1 0.37 0.01 0.05 -0.03 -0.26 -0.03 0.43 0.07 0.05 9 1 0.13 0.02 -0.10 -0.05 0.14 -0.04 -0.06 0.00 -0.25 10 6 0.00 -0.14 -0.01 -0.17 -0.14 0.09 -0.06 -0.10 -0.01 11 1 -0.09 -0.18 -0.30 -0.05 -0.17 0.20 0.00 -0.21 -0.22 12 6 0.00 -0.14 -0.01 -0.17 0.14 -0.09 -0.06 0.10 0.01 13 1 0.09 -0.18 -0.30 -0.05 0.17 -0.20 0.00 0.21 0.22 14 6 -0.18 0.01 0.07 -0.04 0.14 0.03 0.05 0.01 -0.09 15 1 -0.37 0.01 0.05 -0.04 0.26 0.03 0.43 -0.07 -0.05 16 1 -0.13 0.02 -0.10 -0.05 -0.14 0.04 -0.06 0.00 0.25 7 8 9 A A A Frequencies -- 769.0770 786.8325 957.4914 Red. masses -- 1.3236 1.1954 1.3544 Frc consts -- 0.4613 0.4360 0.7316 IR Inten -- 13.0974 28.0497 0.3339 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 0.00 0.00 0.05 -0.01 0.03 -0.05 2 1 -0.20 0.18 0.27 0.14 -0.11 -0.19 -0.03 0.16 0.14 3 1 0.17 -0.28 0.09 -0.15 0.24 -0.07 -0.01 -0.20 0.01 4 6 -0.02 0.05 -0.05 0.00 0.00 0.05 -0.01 -0.03 0.05 5 1 -0.17 -0.28 0.09 0.15 0.24 -0.07 -0.01 0.20 -0.01 6 1 0.20 0.18 0.27 -0.13 -0.11 -0.19 -0.03 -0.16 -0.14 7 6 0.07 0.01 -0.02 0.02 -0.01 -0.01 0.02 0.01 0.01 8 1 -0.23 -0.02 0.01 -0.07 0.15 -0.01 -0.01 -0.23 0.01 9 1 0.16 0.03 0.28 0.04 -0.06 0.06 0.03 0.10 0.05 10 6 0.00 -0.06 -0.01 0.00 -0.03 -0.07 -0.01 0.02 0.10 11 1 -0.06 0.08 0.24 0.00 0.19 0.52 -0.01 -0.21 -0.54 12 6 0.00 -0.06 -0.01 0.00 -0.03 -0.07 -0.01 -0.02 -0.10 13 1 0.06 0.08 0.24 0.00 0.19 0.52 -0.01 0.21 0.54 14 6 -0.07 0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 15 1 0.23 -0.02 0.01 0.07 0.15 -0.01 -0.01 0.23 -0.01 16 1 -0.16 0.03 0.28 -0.04 -0.06 0.06 0.03 -0.10 -0.05 10 11 12 A A A Frequencies -- 965.5562 983.1693 1048.8603 Red. masses -- 1.7165 2.4265 2.2239 Frc consts -- 0.9429 1.3819 1.4414 IR Inten -- 5.9683 0.2157 2.9320 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.04 0.06 -0.11 0.04 -0.13 0.13 0.06 2 1 0.28 -0.08 -0.13 0.09 -0.25 -0.19 -0.05 0.13 0.03 3 1 -0.20 0.02 -0.07 0.09 0.12 -0.01 -0.33 0.05 -0.02 4 6 -0.05 -0.07 0.04 0.06 0.11 -0.04 0.13 0.13 0.06 5 1 0.20 0.02 -0.07 0.08 -0.12 0.01 0.34 0.05 -0.02 6 1 -0.28 -0.08 -0.13 0.09 0.25 0.19 0.06 0.11 0.03 7 6 0.10 0.03 -0.08 -0.14 0.00 0.02 -0.04 -0.08 -0.09 8 1 -0.30 -0.05 -0.05 0.15 0.06 -0.01 -0.24 -0.07 -0.06 9 1 0.21 0.11 0.30 -0.23 -0.07 -0.30 0.01 -0.45 0.06 10 6 0.01 0.04 0.06 0.08 0.15 0.02 0.01 -0.02 0.05 11 1 -0.10 0.00 -0.27 0.04 0.02 -0.36 0.08 -0.13 -0.12 12 6 -0.01 0.04 0.06 0.08 -0.15 -0.02 -0.01 -0.01 0.05 13 1 0.10 0.00 -0.27 0.04 -0.02 0.36 -0.06 -0.12 -0.13 14 6 -0.10 0.03 -0.08 -0.14 0.00 -0.02 0.04 -0.07 -0.09 15 1 0.30 -0.05 -0.05 0.15 -0.06 0.01 0.25 -0.07 -0.06 16 1 -0.21 0.11 0.30 -0.23 0.07 0.30 -0.02 -0.45 0.07 13 14 15 A A A Frequencies -- 1049.1772 1116.3424 1124.3606 Red. masses -- 1.6910 1.5365 1.7105 Frc consts -- 1.0967 1.1282 1.2740 IR Inten -- 0.5751 0.2862 1.4633 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.04 0.01 0.04 0.02 -0.01 -0.02 -0.09 2 1 0.24 0.33 0.18 0.24 0.18 0.06 -0.24 -0.02 0.06 3 1 0.12 -0.08 0.03 -0.17 -0.01 -0.03 0.05 -0.22 0.00 4 6 0.03 -0.09 0.04 -0.01 0.04 0.02 -0.01 0.02 0.09 5 1 0.11 0.08 -0.03 0.17 -0.01 -0.03 0.05 0.22 0.00 6 1 0.24 -0.33 -0.18 -0.24 0.18 0.06 -0.24 0.02 -0.06 7 6 -0.12 -0.01 0.00 -0.08 0.03 -0.03 0.00 0.02 0.11 8 1 0.10 -0.03 -0.01 -0.10 -0.24 -0.02 0.24 -0.34 0.08 9 1 -0.17 -0.01 -0.21 -0.12 0.49 -0.10 -0.08 0.30 -0.12 10 6 0.04 -0.06 -0.02 -0.04 -0.11 0.02 0.02 0.02 -0.10 11 1 0.33 -0.18 0.16 -0.14 -0.02 0.05 -0.14 0.20 0.10 12 6 0.04 0.06 0.02 0.04 -0.11 0.02 0.02 -0.02 0.10 13 1 0.33 0.18 -0.16 0.14 -0.02 0.05 -0.14 -0.20 -0.10 14 6 -0.12 0.01 0.00 0.08 0.03 -0.03 0.00 -0.02 -0.11 15 1 0.09 0.04 0.01 0.09 -0.24 -0.02 0.25 0.33 -0.08 16 1 -0.17 0.03 0.21 0.12 0.49 -0.10 -0.08 -0.30 0.12 16 17 18 A A A Frequencies -- 1161.7375 1178.3405 1198.8852 Red. masses -- 1.2875 1.1812 1.1968 Frc consts -- 1.0238 0.9663 1.0135 IR Inten -- 0.9208 1.0168 0.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 -0.01 0.02 0.05 0.01 0.04 -0.08 2 1 0.08 0.06 0.03 -0.19 -0.14 -0.06 -0.37 -0.07 0.02 3 1 0.13 0.06 0.00 0.20 0.27 0.06 0.47 0.11 0.07 4 6 0.00 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 -0.04 0.08 5 1 -0.13 0.06 0.00 0.20 -0.27 -0.06 0.47 -0.11 -0.07 6 1 -0.08 0.06 0.03 -0.19 0.14 0.06 -0.37 0.07 -0.02 7 6 -0.04 0.04 -0.02 -0.01 0.01 -0.06 0.00 -0.02 -0.01 8 1 -0.07 0.54 -0.02 -0.12 -0.29 -0.05 0.02 0.15 -0.01 9 1 -0.04 -0.18 -0.04 0.00 0.41 0.01 0.01 -0.29 -0.01 10 6 -0.02 -0.07 0.06 0.02 -0.01 0.00 -0.01 0.01 0.01 11 1 -0.32 0.08 -0.11 0.18 -0.10 0.03 -0.04 0.01 -0.02 12 6 0.02 -0.07 0.06 0.02 0.01 0.00 -0.01 -0.01 -0.01 13 1 0.32 0.08 -0.11 0.18 0.10 -0.03 -0.05 -0.01 0.02 14 6 0.04 0.04 -0.02 -0.01 -0.01 0.06 0.00 0.02 0.01 15 1 0.07 0.54 -0.02 -0.12 0.29 0.05 0.02 -0.15 0.01 16 1 0.04 -0.19 -0.04 0.00 -0.41 -0.01 0.01 0.29 0.01 19 20 21 A A A Frequencies -- 1207.3840 1213.3001 1219.7374 Red. masses -- 1.0876 1.1757 1.2011 Frc consts -- 0.9341 1.0197 1.0528 IR Inten -- 0.4170 1.0813 0.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 -0.03 -0.01 -0.03 -0.01 -0.04 -0.05 2 1 0.38 0.25 0.08 0.24 0.15 0.04 -0.20 -0.09 -0.02 3 1 -0.12 -0.14 -0.05 -0.20 -0.20 -0.05 -0.10 -0.14 -0.05 4 6 -0.04 0.00 -0.04 0.03 -0.01 -0.03 -0.01 0.04 0.05 5 1 0.12 -0.14 -0.05 0.20 -0.20 -0.05 -0.10 0.14 0.05 6 1 -0.38 0.25 0.08 -0.24 0.15 0.04 -0.20 0.09 0.02 7 6 0.00 0.00 0.02 0.01 0.01 0.06 0.00 0.06 0.01 8 1 0.07 0.18 0.02 0.12 -0.22 0.05 0.00 0.46 0.01 9 1 0.01 -0.11 0.01 -0.01 -0.25 -0.02 -0.01 0.28 -0.01 10 6 0.01 0.00 0.00 0.01 0.02 -0.03 0.01 -0.01 0.02 11 1 0.37 -0.23 0.08 -0.35 0.27 -0.02 0.28 -0.19 0.04 12 6 -0.01 0.00 0.00 -0.01 0.02 -0.03 0.01 0.01 -0.02 13 1 -0.37 -0.23 0.08 0.35 0.27 -0.02 0.28 0.19 -0.04 14 6 0.00 0.00 0.02 -0.01 0.01 0.06 0.00 -0.06 -0.01 15 1 -0.07 0.18 0.02 -0.12 -0.22 0.05 0.00 -0.47 -0.01 16 1 -0.01 -0.11 0.01 0.01 -0.25 -0.02 -0.01 -0.28 0.01 22 23 24 A A A Frequencies -- 1291.6416 1356.4450 1388.3532 Red. masses -- 1.0636 1.3308 1.1079 Frc consts -- 1.0455 1.4427 1.2583 IR Inten -- 0.0187 0.0966 0.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 0.00 -0.01 0.05 0.01 0.00 2 1 0.22 0.15 0.10 0.11 0.13 0.09 -0.22 0.02 0.16 3 1 0.42 0.34 0.09 0.11 0.11 0.01 -0.22 0.11 -0.10 4 6 -0.03 0.00 0.02 -0.02 0.00 0.01 0.05 -0.01 0.00 5 1 -0.42 0.34 0.09 0.11 -0.11 -0.01 -0.22 -0.11 0.10 6 1 -0.22 0.15 0.10 0.11 -0.13 -0.09 -0.22 -0.02 -0.16 7 6 -0.01 0.00 -0.03 -0.01 -0.08 0.00 0.03 0.01 0.03 8 1 0.01 -0.27 -0.02 -0.10 0.29 0.00 -0.40 -0.06 0.03 9 1 0.02 -0.21 0.02 -0.06 0.35 -0.10 -0.13 -0.10 -0.40 10 6 0.01 0.00 0.00 0.06 -0.05 0.03 0.00 -0.01 0.00 11 1 0.00 0.01 0.00 -0.38 0.21 -0.09 -0.02 0.00 0.00 12 6 -0.01 0.00 0.00 0.06 0.05 -0.03 0.00 0.01 0.00 13 1 0.00 0.01 0.00 -0.38 -0.21 0.09 -0.02 0.00 0.00 14 6 0.01 0.00 -0.03 -0.01 0.08 0.00 0.03 -0.01 -0.03 15 1 -0.01 -0.27 -0.02 -0.10 -0.29 0.00 -0.40 0.06 -0.02 16 1 -0.02 -0.21 0.02 -0.06 -0.35 0.09 -0.13 0.10 0.40 25 26 27 A A A Frequencies -- 1391.7041 1395.6196 1397.0425 Red. masses -- 1.1952 1.1289 3.5622 Frc consts -- 1.3640 1.2955 4.0963 IR Inten -- 0.1096 0.0154 0.3229 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.04 -0.04 -0.01 0.27 0.15 0.05 2 1 -0.05 0.07 0.11 -0.19 0.17 0.35 0.03 -0.21 -0.27 3 1 -0.08 0.10 -0.05 -0.22 0.34 -0.16 0.03 -0.35 0.07 4 6 -0.02 0.01 0.00 0.04 0.04 0.01 -0.27 0.15 0.05 5 1 0.08 0.09 -0.05 -0.22 -0.34 0.16 -0.04 -0.36 0.07 6 1 0.04 0.07 0.11 -0.19 -0.16 -0.35 -0.03 -0.21 -0.27 7 6 -0.06 -0.06 -0.03 -0.03 -0.02 -0.02 -0.05 -0.13 -0.01 8 1 0.46 0.08 -0.03 0.25 0.00 -0.02 -0.09 0.00 0.00 9 1 0.13 0.12 0.44 0.06 0.01 0.23 -0.09 -0.18 -0.17 10 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 11 1 -0.08 0.06 -0.04 0.01 0.01 0.00 -0.18 0.12 -0.08 12 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 13 1 0.08 0.06 -0.04 0.01 -0.01 0.00 0.18 0.12 -0.08 14 6 0.06 -0.06 -0.03 -0.03 0.02 0.02 0.05 -0.13 -0.01 15 1 -0.46 0.08 -0.03 0.25 0.00 0.02 0.09 0.00 0.00 16 1 -0.13 0.12 0.45 0.06 -0.01 -0.23 0.09 -0.18 -0.17 28 29 30 A A A Frequencies -- 1409.5734 1422.9677 1441.2638 Red. masses -- 1.2428 2.0946 1.9986 Frc consts -- 1.4549 2.4988 2.4461 IR Inten -- 0.7405 0.1417 0.7601 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 0.09 0.16 0.05 0.10 -0.03 0.00 2 1 -0.19 0.19 0.38 -0.31 -0.24 -0.19 -0.33 -0.13 0.07 3 1 -0.24 0.33 -0.17 -0.32 -0.33 -0.01 -0.27 0.03 -0.12 4 6 -0.06 -0.03 -0.02 0.09 -0.16 -0.05 -0.10 -0.03 0.00 5 1 0.24 0.33 -0.17 -0.32 0.33 0.01 0.27 0.03 -0.12 6 1 0.19 0.19 0.38 -0.31 0.24 0.19 0.33 -0.13 0.07 7 6 0.03 -0.06 0.02 -0.05 -0.10 -0.02 -0.05 0.16 -0.02 8 1 -0.17 0.05 0.02 0.12 0.09 -0.01 0.11 -0.24 -0.02 9 1 -0.06 0.05 -0.19 0.00 0.09 0.11 0.01 -0.37 0.09 10 6 0.01 0.03 -0.01 0.01 0.01 0.00 -0.01 -0.06 0.02 11 1 -0.04 0.06 -0.03 -0.09 0.07 -0.03 0.09 -0.11 0.06 12 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.02 -0.06 0.02 13 1 0.04 0.06 -0.03 -0.09 -0.07 0.03 -0.09 -0.11 0.06 14 6 -0.03 -0.06 0.02 -0.05 0.10 0.02 0.05 0.16 -0.02 15 1 0.17 0.05 0.02 0.12 -0.09 0.01 -0.11 -0.24 -0.02 16 1 0.06 0.05 -0.19 0.00 -0.09 -0.11 -0.01 -0.37 0.08 31 32 33 A A A Frequencies -- 1470.3544 1867.2025 2993.4908 Red. masses -- 3.7348 9.1615 1.0842 Frc consts -- 4.7573 18.8191 5.7242 IR Inten -- 0.3206 0.3483 0.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.17 -0.17 -0.11 -0.03 -0.02 -0.02 0.13 -0.29 0.21 3 1 -0.10 -0.08 -0.02 -0.01 -0.01 0.00 -0.14 0.10 0.40 4 6 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.10 0.08 0.02 0.01 -0.01 0.00 -0.14 -0.10 -0.41 6 1 -0.17 0.17 0.11 0.03 -0.02 -0.02 0.13 0.29 -0.21 7 6 -0.10 0.22 -0.05 -0.06 0.04 -0.02 -0.01 0.00 0.03 8 1 0.13 -0.17 -0.03 0.00 0.06 0.01 -0.02 0.00 -0.34 9 1 -0.01 -0.24 0.12 -0.04 0.18 -0.09 0.20 0.00 -0.06 10 6 0.12 -0.20 0.07 0.60 -0.08 0.03 0.00 0.00 0.00 11 1 -0.38 0.14 -0.05 0.10 0.25 -0.09 -0.01 -0.01 0.00 12 6 0.12 0.20 -0.07 -0.60 -0.08 0.03 0.00 0.00 0.00 13 1 -0.38 -0.14 0.05 -0.10 0.25 -0.09 -0.01 0.01 0.00 14 6 -0.10 -0.22 0.05 0.06 0.04 -0.02 -0.02 0.00 -0.03 15 1 0.13 0.17 0.03 0.00 0.06 0.01 -0.02 0.00 0.34 16 1 -0.01 0.24 -0.12 0.04 0.18 -0.09 0.20 0.00 0.06 34 35 36 A A A Frequencies -- 3002.4075 3014.2676 3029.1647 Red. masses -- 1.0863 1.0919 1.0975 Frc consts -- 5.7696 5.8453 5.9332 IR Inten -- 0.7327 0.1181 1.4760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.06 2 1 0.06 -0.13 0.09 0.10 -0.22 0.16 0.16 -0.34 0.24 3 1 -0.08 0.05 0.22 -0.09 0.06 0.24 -0.16 0.11 0.42 4 6 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.08 0.05 0.22 -0.09 -0.06 -0.25 0.15 0.10 0.42 6 1 -0.06 -0.13 0.09 0.10 0.23 -0.16 -0.16 -0.34 0.24 7 6 -0.02 0.00 0.05 0.02 0.00 -0.05 0.01 0.00 -0.02 8 1 -0.03 0.00 -0.54 0.03 0.01 0.48 0.02 0.01 0.23 9 1 0.33 0.01 -0.09 -0.32 -0.01 0.09 -0.18 -0.01 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 14 6 0.02 0.00 0.05 0.02 0.00 0.05 -0.01 0.00 -0.02 15 1 0.03 0.00 -0.54 0.03 -0.01 -0.47 -0.02 0.01 0.22 16 1 -0.33 0.01 -0.09 -0.32 0.01 -0.09 0.17 -0.01 0.05 37 38 39 A A A Frequencies -- 3085.7828 3085.8984 3086.8537 Red. masses -- 1.0483 1.0485 1.0499 Frc consts -- 5.8809 5.8826 5.8945 IR Inten -- 0.5841 1.3928 0.2582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.03 0.01 0.01 -0.02 -0.01 2 1 0.06 -0.14 0.12 0.16 -0.37 0.30 -0.08 0.19 -0.16 3 1 0.05 -0.03 -0.16 0.13 -0.07 -0.41 -0.08 0.04 0.25 4 6 0.02 0.03 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.01 5 1 -0.14 -0.07 -0.44 0.02 0.01 0.05 0.10 0.06 0.32 6 1 -0.17 -0.39 0.32 0.02 0.05 -0.04 0.11 0.24 -0.20 7 6 -0.01 0.00 0.00 -0.04 0.00 -0.01 -0.03 0.00 -0.01 8 1 0.00 0.00 0.04 -0.01 0.00 0.36 0.00 0.00 0.31 9 1 0.08 0.00 -0.03 0.55 0.02 -0.20 0.40 0.01 -0.15 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.04 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 -0.01 15 1 0.01 0.00 0.33 0.00 0.00 -0.15 0.00 0.00 0.35 16 1 -0.52 0.02 -0.19 0.21 -0.01 0.08 -0.45 0.01 -0.17 40 41 42 A A A Frequencies -- 3087.3636 3189.5641 3202.2949 Red. masses -- 1.0524 1.0750 1.0867 Frc consts -- 5.9101 6.4434 6.5655 IR Inten -- 0.5499 28.9851 14.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 0.31 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 0.07 0.39 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.11 -0.06 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.11 -0.27 0.22 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.29 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.35 0.01 -0.13 -0.01 0.00 0.00 0.02 0.00 -0.01 10 6 0.00 0.00 0.00 0.03 0.04 -0.02 -0.03 -0.05 0.02 11 1 0.00 0.00 0.00 -0.38 -0.55 0.20 0.39 0.56 -0.20 12 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.03 -0.05 0.02 13 1 0.00 0.00 0.00 -0.38 0.56 -0.20 -0.38 0.55 -0.20 14 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.24 0.00 0.00 -0.02 0.00 0.00 -0.01 16 1 0.29 -0.01 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 385.76585 387.21561 691.90848 X 1.00000 0.00261 0.00000 Y -0.00261 0.99999 -0.00353 Z -0.00001 0.00353 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22452 0.22368 0.12518 Rotational constants (GHZ): 4.67833 4.66082 2.60835 1 imaginary frequencies ignored. Zero-point vibrational energy 388091.4 (Joules/Mol) 92.75606 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.84 547.60 698.07 790.78 1046.69 (Kelvin) 1106.53 1132.08 1377.61 1389.22 1414.56 1509.07 1509.53 1606.17 1617.70 1671.48 1695.37 1724.93 1737.15 1745.67 1754.93 1858.38 1951.62 1997.53 2002.35 2007.98 2010.03 2028.06 2047.33 2073.65 2115.51 2686.48 4306.96 4319.79 4336.85 4358.29 4439.75 4439.91 4441.29 4442.02 4589.07 4607.38 Zero-point correction= 0.147816 (Hartree/Particle) Thermal correction to Energy= 0.152728 Thermal correction to Enthalpy= 0.153672 Thermal correction to Gibbs Free Energy= 0.119483 Sum of electronic and zero-point Energies= 0.136820 Sum of electronic and thermal Energies= 0.141732 Sum of electronic and thermal Enthalpies= 0.142676 Sum of electronic and thermal Free Energies= 0.108487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.838 18.718 71.955 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.139 Vibrational 94.061 12.757 6.687 Vibration 1 0.619 1.901 2.654 Vibration 2 0.750 1.512 1.037 Vibration 3 0.841 1.283 0.696 Vibration 4 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.110034D-54 -54.958474 -126.546562 Total V=0 0.107674D+14 13.032110 30.007541 Vib (Bot) 0.327130D-67 -67.485280 -155.390600 Vib (Bot) 1 0.133870D+01 0.126683 0.291698 Vib (Bot) 2 0.474847D+00 -0.323446 -0.744763 Vib (Bot) 3 0.343174D+00 -0.464486 -1.069518 Vib (Bot) 4 0.285632D+00 -0.544194 -1.253052 Vib (V=0) 0.320113D+01 0.505303 1.163504 Vib (V=0) 1 0.192903D+01 0.285338 0.657015 Vib (V=0) 2 0.118955D+01 0.075383 0.173575 Vib (V=0) 3 0.110644D+01 0.043928 0.101147 Vib (V=0) 4 0.107583D+01 0.031745 0.073097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115082D+06 5.061009 11.653404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007084 -0.000074362 -0.000016906 2 1 0.000045218 0.000005662 0.000021650 3 1 0.000019345 0.000012023 -0.000031126 4 6 0.000026829 0.000075290 -0.000013858 5 1 0.000014682 -0.000011009 -0.000025171 6 1 0.000032670 -0.000003817 0.000014435 7 6 0.000009591 -0.000063862 -0.000007043 8 1 -0.000025102 0.000021362 0.000075617 9 1 -0.000005369 0.000098249 -0.000021276 10 6 -0.000009504 -0.000033416 -0.000005437 11 1 -0.000038256 0.000016143 -0.000011526 12 6 -0.000049004 0.000052218 -0.000035839 13 1 -0.000029287 -0.000017033 -0.000004315 14 6 0.000019939 0.000027919 0.000010935 15 1 -0.000019138 -0.000017061 0.000070052 16 1 0.000000302 -0.000088306 -0.000020191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098249 RMS 0.000036979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099829 RMS 0.000027545 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00014 0.00203 0.00816 0.01666 0.01807 Eigenvalues --- 0.03074 0.03415 0.03687 0.03844 0.03939 Eigenvalues --- 0.04159 0.04403 0.04846 0.07165 0.07992 Eigenvalues --- 0.08248 0.08486 0.08512 0.09301 0.10075 Eigenvalues --- 0.11160 0.11274 0.11376 0.17119 0.17973 Eigenvalues --- 0.18974 0.31330 0.31885 0.31889 0.31931 Eigenvalues --- 0.31952 0.31999 0.33952 0.34581 0.35936 Eigenvalues --- 0.36578 0.39708 0.40896 0.42207 0.44547 Eigenvalues --- 0.51560 0.77207 Eigenvalue 1 is -1.39D-04 should be greater than 0.000000 Eigenvector: D4 D5 D1 D6 D7 1 0.24378 0.23764 0.23763 0.23722 0.23722 D2 D8 D3 D9 D15 1 0.23150 0.23108 0.23108 0.23066 -0.16957 Angle between quadratic step and forces= 77.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035163 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12072 0.00005 0.00000 0.00015 0.00015 2.12087 R2 2.12231 0.00004 0.00000 0.00011 0.00011 2.12243 R3 2.86952 -0.00002 0.00000 -0.00012 -0.00012 2.86940 R4 2.86971 0.00008 0.00000 0.00010 0.00010 2.86981 R5 2.12233 0.00003 0.00000 0.00009 0.00009 2.12242 R6 2.12076 0.00003 0.00000 0.00010 0.00010 2.12086 R7 2.86967 0.00008 0.00000 0.00012 0.00012 2.86979 R8 2.12598 0.00008 0.00000 0.00022 0.00022 2.12619 R9 2.11959 0.00010 0.00000 0.00030 0.00030 2.11989 R10 2.80289 0.00006 0.00000 0.00007 0.00007 2.80296 R11 2.07545 0.00004 0.00000 0.00012 0.00012 2.07558 R12 2.52811 0.00001 0.00000 -0.00002 -0.00002 2.52809 R13 2.07549 0.00003 0.00000 0.00008 0.00008 2.07557 R14 2.80281 0.00009 0.00000 0.00016 0.00016 2.80297 R15 2.12600 0.00007 0.00000 0.00018 0.00018 2.12618 R16 2.11962 0.00009 0.00000 0.00026 0.00026 2.11988 A1 1.86103 0.00000 0.00000 -0.00014 -0.00014 1.86089 A2 1.90787 -0.00001 0.00000 -0.00008 -0.00008 1.90779 A3 1.89118 0.00001 0.00000 0.00008 0.00008 1.89126 A4 1.89401 0.00000 0.00000 0.00002 0.00002 1.89403 A5 1.89047 0.00000 0.00000 0.00001 0.00001 1.89048 A6 2.01342 0.00000 0.00000 0.00009 0.00009 2.01351 A7 1.89402 0.00000 0.00000 0.00005 0.00005 1.89408 A8 1.90784 -0.00001 0.00000 -0.00005 -0.00005 1.90779 A9 2.01337 0.00000 0.00000 0.00005 0.00005 2.01342 A10 1.86102 0.00000 0.00000 -0.00010 -0.00010 1.86092 A11 1.89048 0.00000 0.00000 -0.00003 -0.00003 1.89045 A12 1.89125 0.00001 0.00000 0.00007 0.00007 1.89132 A13 1.90757 0.00002 0.00000 0.00023 0.00023 1.90780 A14 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A15 1.96131 0.00000 0.00000 0.00012 0.00012 1.96143 A16 1.86923 -0.00001 0.00000 -0.00025 -0.00025 1.86898 A17 1.89149 -0.00001 0.00000 -0.00008 -0.00008 1.89141 A18 1.92726 0.00000 0.00000 -0.00003 -0.00003 1.92722 A19 2.04734 0.00001 0.00000 0.00000 0.00000 2.04734 A20 2.09371 0.00000 0.00000 0.00009 0.00009 2.09379 A21 2.14205 -0.00001 0.00000 -0.00009 -0.00009 2.14196 A22 2.14197 0.00000 0.00000 0.00002 0.00002 2.14199 A23 2.09372 -0.00001 0.00000 0.00001 0.00001 2.09373 A24 2.04742 0.00000 0.00000 -0.00003 -0.00003 2.04738 A25 1.96122 0.00000 0.00000 -0.00002 -0.00002 1.96120 A26 1.90765 0.00001 0.00000 0.00020 0.00020 1.90785 A27 1.90465 0.00000 0.00000 -0.00001 -0.00001 1.90463 A28 1.89153 -0.00001 0.00000 -0.00002 -0.00002 1.89150 A29 1.92725 0.00000 0.00000 0.00001 0.00001 1.92726 A30 1.86918 -0.00001 0.00000 -0.00016 -0.00016 1.86902 D1 -2.02384 0.00001 0.00000 -0.00041 -0.00041 -2.02425 D2 -0.00060 0.00000 0.00000 -0.00053 -0.00053 -0.00113 D3 2.13522 0.00001 0.00000 -0.00045 -0.00045 2.13477 D4 -0.00058 0.00000 0.00000 -0.00061 -0.00061 -0.00119 D5 2.02266 -0.00001 0.00000 -0.00073 -0.00073 2.02193 D6 -2.12470 -0.00001 0.00000 -0.00065 -0.00065 -2.12535 D7 2.12356 0.00000 0.00000 -0.00052 -0.00052 2.12304 D8 -2.13639 -0.00001 0.00000 -0.00064 -0.00064 -2.13703 D9 -0.00057 0.00000 0.00000 -0.00056 -0.00056 -0.00113 D10 -0.69927 0.00000 0.00000 0.00076 0.00076 -0.69851 D11 1.33957 0.00000 0.00000 0.00059 0.00059 1.34015 D12 -2.79980 0.00000 0.00000 0.00062 0.00062 -2.79917 D13 -2.71174 0.00000 0.00000 0.00088 0.00088 -2.71086 D14 -0.67290 0.00000 0.00000 0.00071 0.00071 -0.67219 D15 1.47092 0.00000 0.00000 0.00074 0.00074 1.47167 D16 1.44541 0.00000 0.00000 0.00078 0.00078 1.44619 D17 -2.79894 -0.00001 0.00000 0.00061 0.00061 -2.79833 D18 -0.65512 -0.00001 0.00000 0.00065 0.00065 -0.65447 D19 0.65593 0.00000 0.00000 0.00017 0.00017 0.65610 D20 -1.44464 0.00000 0.00000 0.00007 0.00007 -1.44456 D21 2.79971 0.00001 0.00000 0.00016 0.00016 2.79987 D22 -1.47010 0.00000 0.00000 0.00009 0.00009 -1.47001 D23 2.71252 0.00000 0.00000 -0.00001 -0.00001 2.71251 D24 0.67368 0.00000 0.00000 0.00008 0.00008 0.67376 D25 2.80059 0.00000 0.00000 0.00019 0.00019 2.80078 D26 0.70002 0.00000 0.00000 0.00009 0.00009 0.70012 D27 -1.33882 0.00000 0.00000 0.00018 0.00018 -1.33864 D28 -2.46626 0.00000 0.00000 -0.00054 -0.00054 -2.46680 D29 0.68900 0.00000 0.00000 -0.00036 -0.00036 0.68864 D30 1.70713 -0.00002 0.00000 -0.00085 -0.00085 1.70628 D31 -1.42079 -0.00001 0.00000 -0.00067 -0.00067 -1.42147 D32 -0.33524 0.00000 0.00000 -0.00048 -0.00048 -0.33572 D33 2.82002 0.00001 0.00000 -0.00030 -0.00030 2.81972 D34 3.12722 0.00000 0.00000 -0.00025 -0.00025 3.12696 D35 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D36 0.00006 0.00000 0.00000 -0.00007 -0.00007 -0.00001 D37 -3.12728 0.00000 0.00000 0.00015 0.00015 -3.12712 D38 -0.68910 0.00000 0.00000 0.00016 0.00016 -0.68894 D39 1.42076 0.00001 0.00000 0.00039 0.00039 1.42115 D40 -2.82010 0.00000 0.00000 0.00018 0.00018 -2.81992 D41 2.46599 0.00000 0.00000 0.00037 0.00037 2.46636 D42 -1.70733 0.00001 0.00000 0.00060 0.00060 -1.70673 D43 0.33499 0.00000 0.00000 0.00039 0.00039 0.33539 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-9.749476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1222 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1231 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5185 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5186 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.1231 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1223 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5186 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.125 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.4832 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3378 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4832 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.125 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.1217 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 106.6293 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3129 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.3566 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5187 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.316 -DE/DX = 0.0 ! ! A6 A(4,1,7) 115.3606 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.5196 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3111 -DE/DX = 0.0 ! ! A9 A(1,4,14) 115.3576 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6284 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.3167 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.3606 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.2957 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.126 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.3745 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0991 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.3743 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.4238 -DE/DX = 0.0 ! ! A19 A(7,10,11) 117.3041 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.9605 -DE/DX = 0.0 ! ! A21 A(11,10,12) 122.7305 -DE/DX = 0.0 ! ! A22 A(10,12,13) 122.7256 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.9613 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.3083 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.3694 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.3001 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.1282 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.3766 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.4234 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.9575 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0344 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.3389 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.033 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.8901 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.7366 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 121.671 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -122.4059 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0326 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -40.0653 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 76.7516 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -160.4165 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -155.3712 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -38.5543 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 84.2776 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 82.8158 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -160.3673 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -37.5354 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 37.5822 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -82.7715 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 160.4116 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -84.2305 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 155.4157 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 38.5989 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 160.4621 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 40.1083 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -76.7085 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -141.3064 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 39.4768 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 97.8114 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -81.4055 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -19.2079 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 161.5752 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.1763 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.007 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0035 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.1798 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -39.4823 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 81.4038 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -161.5796 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 141.291 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -97.8229 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 14:55:12 2016.