Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18424. 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 26-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to min PM6 2-1 .chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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=3900000,71=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=3900000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17709 1.94635 0.08765 C -1.87475 3.15486 0.08645 H -0.07741 1.94643 0.08828 H -1.32455 4.107 0.08639 C -1.85487 0.77281 0.08765 H -1.32369 -0.15603 0.08684 H -2.92487 0.77509 0.08846 C -3.22995 3.15478 0.08599 H -3.76867 4.07927 0.08519 H -3.76306 2.22705 0.08642 C -3.773 1.94232 1.81448 H -3.2688 2.88608 1.81367 H -4.84114 1.90844 1.76134 C -3.06338 0.78977 1.88256 H -3.56758 -0.15399 1.88337 H -1.99524 0.82364 1.9357 Add virtual bond connecting atoms C11 and H10 Dist= 3.31D+00. Add virtual bond connecting atoms H12 and C8 Dist= 3.30D+00. Add virtual bond connecting atoms C14 and H7 Dist= 3.40D+00. Add virtual bond connecting atoms H16 and C5 Dist= 3.50D+00. The following ModRedundant input section has been read: B 5 14 F B 8 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,3) 1.0997 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.0997 estimate D2E/DX2 ! ! R5 R(2,8) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,14) 2.1639 Frozen ! ! R9 R(5,16) 1.8541 estimate D2E/DX2 ! ! R10 R(7,14) 1.7995 estimate D2E/DX2 ! ! R11 R(8,9) 1.07 estimate D2E/DX2 ! ! R12 R(8,10) 1.07 estimate D2E/DX2 ! ! R13 R(8,11) 2.1801 Frozen ! ! R14 R(8,12) 1.7489 estimate D2E/DX2 ! ! R15 R(10,11) 1.7514 estimate D2E/DX2 ! ! R16 R(11,12) 1.07 estimate D2E/DX2 ! ! R17 R(11,13) 1.07 estimate D2E/DX2 ! ! R18 R(11,14) 1.3552 estimate D2E/DX2 ! ! R19 R(14,15) 1.07 estimate D2E/DX2 ! ! R20 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.993 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9942 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0128 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.9811 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.994 estimate D2E/DX2 ! ! A6 A(4,2,8) 120.0249 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(1,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(1,5,16) 90.8093 estimate D2E/DX2 ! ! A10 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A11 A(6,5,16) 93.5625 estimate D2E/DX2 ! ! A12 A(7,5,16) 85.6112 estimate D2E/DX2 ! ! A13 A(5,7,14) 94.4592 estimate D2E/DX2 ! ! A14 A(2,8,9) 120.2269 estimate D2E/DX2 ! ! A15 A(2,8,10) 119.8865 estimate D2E/DX2 ! ! A16 A(2,8,12) 91.2539 estimate D2E/DX2 ! ! A17 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! A18 A(9,8,12) 97.0249 estimate D2E/DX2 ! ! A19 A(10,8,12) 81.6813 estimate D2E/DX2 ! ! A20 A(8,10,11) 98.2899 estimate D2E/DX2 ! ! A21 A(10,11,12) 81.5578 estimate D2E/DX2 ! ! A22 A(10,11,13) 87.8117 estimate D2E/DX2 ! ! A23 A(10,11,14) 100.6532 estimate D2E/DX2 ! ! A24 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A25 A(12,11,14) 120.2269 estimate D2E/DX2 ! ! A26 A(13,11,14) 119.8865 estimate D2E/DX2 ! ! A27 A(8,12,11) 98.4375 estimate D2E/DX2 ! ! A28 A(7,14,11) 89.8367 estimate D2E/DX2 ! ! A29 A(7,14,15) 91.7096 estimate D2E/DX2 ! ! A30 A(7,14,16) 88.4485 estimate D2E/DX2 ! ! A31 A(11,14,15) 120.2269 estimate D2E/DX2 ! ! A32 A(11,14,16) 119.8865 estimate D2E/DX2 ! ! A33 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A34 A(5,16,14) 91.4449 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0151 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -179.9846 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -179.9964 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 0.0341 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 179.893 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -0.107 estimate D2E/DX2 ! ! D7 D(2,1,5,16) -85.5097 estimate D2E/DX2 ! ! D8 D(3,1,5,6) -0.0883 estimate D2E/DX2 ! ! D9 D(3,1,5,7) 179.9117 estimate D2E/DX2 ! ! D10 D(3,1,5,16) 94.509 estimate D2E/DX2 ! ! D11 D(1,2,8,9) 179.9924 estimate D2E/DX2 ! ! D12 D(1,2,8,10) -0.0076 estimate D2E/DX2 ! ! D13 D(1,2,8,12) 81.1144 estimate D2E/DX2 ! ! D14 D(4,2,8,9) 0.023 estimate D2E/DX2 ! ! D15 D(4,2,8,10) -179.977 estimate D2E/DX2 ! ! D16 D(4,2,8,12) -98.855 estimate D2E/DX2 ! ! D17 D(1,5,7,14) -89.5158 estimate D2E/DX2 ! ! D18 D(6,5,7,14) 90.4842 estimate D2E/DX2 ! ! D19 D(16,5,7,14) -1.1071 estimate D2E/DX2 ! ! D20 D(1,5,16,14) 121.7721 estimate D2E/DX2 ! ! D21 D(6,5,16,14) -117.8746 estimate D2E/DX2 ! ! D22 D(7,5,16,14) 1.8571 estimate D2E/DX2 ! ! D23 D(5,7,14,11) 121.8175 estimate D2E/DX2 ! ! D24 D(5,7,14,15) -117.9462 estimate D2E/DX2 ! ! D25 D(5,7,14,16) 1.9137 estimate D2E/DX2 ! ! D26 D(2,8,10,11) 85.5546 estimate D2E/DX2 ! ! D27 D(9,8,10,11) -94.4454 estimate D2E/DX2 ! ! D28 D(12,8,10,11) -1.0902 estimate D2E/DX2 ! ! D29 D(2,8,12,11) -118.2479 estimate D2E/DX2 ! ! D30 D(9,8,12,11) 121.0847 estimate D2E/DX2 ! ! D31 D(10,8,12,11) 1.7853 estimate D2E/DX2 ! ! D32 D(8,10,11,12) 1.7827 estimate D2E/DX2 ! ! D33 D(8,10,11,13) 122.4319 estimate D2E/DX2 ! ! D34 D(8,10,11,14) -117.5545 estimate D2E/DX2 ! ! D35 D(10,11,12,8) -1.091 estimate D2E/DX2 ! ! D36 D(13,11,12,8) -83.6317 estimate D2E/DX2 ! ! D37 D(14,11,12,8) 96.3683 estimate D2E/DX2 ! ! D38 D(10,11,14,7) -1.7455 estimate D2E/DX2 ! ! D39 D(10,11,14,15) -93.6289 estimate D2E/DX2 ! ! D40 D(10,11,14,16) 86.3711 estimate D2E/DX2 ! ! D41 D(12,11,14,7) -88.1165 estimate D2E/DX2 ! ! D42 D(12,11,14,15) 180.0 estimate D2E/DX2 ! ! D43 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D44 D(13,11,14,7) 91.8835 estimate D2E/DX2 ! ! D45 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D46 D(13,11,14,16) -180.0 estimate D2E/DX2 ! ! D47 D(7,14,16,5) -1.1013 estimate D2E/DX2 ! ! D48 D(11,14,16,5) -90.0209 estimate D2E/DX2 ! ! D49 D(15,14,16,5) 89.9791 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177094 1.946348 0.087650 2 6 0 -1.874748 3.154857 0.086451 3 1 0 -0.077414 1.946428 0.088284 4 1 0 -1.324548 4.107000 0.086392 5 6 0 -1.854871 0.772812 0.087650 6 1 0 -1.323686 -0.156027 0.086840 7 1 0 -2.924868 0.775092 0.088463 8 6 0 -3.229948 3.154781 0.085986 9 1 0 -3.768666 4.079272 0.085189 10 1 0 -3.763060 2.227047 0.086416 11 6 0 -3.772997 1.942320 1.814475 12 1 0 -3.268797 2.886079 1.813666 13 1 0 -4.841140 1.908444 1.761344 14 6 0 -3.063383 0.789767 1.882564 15 1 0 -3.567583 -0.153993 1.883374 16 1 0 -1.995240 0.823642 1.935696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395427 0.000000 3 H 1.099680 2.165806 0.000000 4 H 2.165678 1.099680 2.494678 0.000000 5 C 1.355200 2.382128 2.129959 3.376100 0.000000 6 H 2.107479 3.356429 2.444076 4.263027 1.070000 7 H 2.103938 2.601160 3.078964 3.696300 1.070000 8 C 2.382126 1.355200 3.376180 2.130087 2.750385 9 H 3.356429 2.107479 4.263141 2.444275 3.820378 10 H 2.601156 2.103938 3.696314 3.079053 2.399163 11 C 3.117797 2.838955 4.078859 3.696893 2.833528 12 H 2.870095 2.235819 3.747641 2.873017 3.073144 13 H 4.028389 3.627436 5.049124 4.472754 3.606760 14 C 2.849119 3.198832 3.670602 4.153771 2.163910 15 H 3.653832 4.128330 4.451448 5.139689 2.648957 16 H 2.311948 2.978051 2.889919 3.827556 1.854066 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.820377 2.399166 0.000000 9 H 4.890366 3.410221 1.070000 0.000000 10 H 3.410218 1.676526 1.070000 1.852234 0.000000 11 C 3.658812 2.249636 2.180055 2.749002 1.751387 12 H 4.002473 2.747886 1.748882 2.158983 1.913638 13 H 4.408910 2.784801 2.637446 2.944858 2.017212 14 C 2.673143 1.799500 2.974682 3.814292 2.404468 15 H 2.874476 2.120846 3.780554 4.603741 2.989417 16 H 2.197499 2.068535 3.221822 4.143493 2.917973 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 1.355200 2.107479 2.103938 0.000000 15 H 2.107479 3.055514 2.427032 1.070000 0.000000 16 H 2.103938 2.427032 3.050630 1.070000 1.852234 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 1.202665 0.854796 -0.215479 2 6 0 1.402341 -0.525987 -0.243452 3 1 0 1.872428 1.518665 -0.781157 4 1 0 2.229337 -0.949838 -0.831436 5 6 0 0.183636 1.377420 0.509098 6 1 0 0.028152 2.435757 0.534555 7 1 0 -0.467691 0.729498 1.057614 8 6 0 0.576774 -1.344152 0.453408 9 1 0 0.726389 -2.403471 0.434495 10 1 0 -0.227428 -0.929392 1.024488 11 6 0 -1.420237 -0.830300 -0.254083 12 1 0 -0.625149 -1.275215 -0.815141 13 1 0 -2.056649 -1.444615 0.347995 14 6 0 -1.623974 0.508590 -0.303418 15 1 0 -2.419062 0.953505 0.257640 16 1 0 -0.987563 1.122905 -0.905496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8348649 3.7039904 2.3787699 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 145.9977514201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.181006249807 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0086 ********************************************************************** 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 -- -1.12490 -0.97461 -0.95392 -0.80872 -0.76593 Alpha occ. eigenvalues -- -0.64631 -0.63767 -0.60809 -0.56236 -0.52126 Alpha occ. eigenvalues -- -0.50911 -0.46560 -0.46235 -0.44722 -0.43023 Alpha occ. eigenvalues -- -0.34542 -0.32375 Alpha virt. eigenvalues -- 0.00695 0.03382 0.08327 0.17778 0.18479 Alpha virt. eigenvalues -- 0.20279 0.21112 0.21375 0.21643 0.21900 Alpha virt. eigenvalues -- 0.22169 0.23172 0.23476 0.23566 0.23973 Alpha virt. eigenvalues -- 0.24441 0.25165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159474 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154903 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856202 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.308593 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855233 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.819916 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.312107 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853427 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.819797 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.334182 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818150 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.857026 0.000000 0.000000 0.000000 14 C 0.000000 4.310005 0.000000 0.000000 15 H 0.000000 0.000000 0.858084 0.000000 16 H 0.000000 0.000000 0.000000 0.826801 Mulliken charges: 1 1 C -0.159474 2 C -0.154903 3 H 0.143798 4 H 0.143900 5 C -0.308593 6 H 0.144767 7 H 0.180084 8 C -0.312107 9 H 0.146573 10 H 0.180203 11 C -0.334182 12 H 0.181850 13 H 0.142974 14 C -0.310005 15 H 0.141916 16 H 0.173199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015676 2 C -0.011003 5 C 0.016259 8 C 0.014669 11 C -0.009358 14 C 0.005110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1295 Y= -0.0067 Z= 0.1189 Tot= 0.1759 N-N= 1.459977514201D+02 E-N=-2.493163684055D+02 KE=-2.114225265579D+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 0.033980140 -0.036512169 -0.011110386 2 6 -0.013122663 0.048086704 -0.012221927 3 1 -0.003486928 0.002058889 0.000256120 4 1 0.000034964 -0.003956357 0.000250272 5 6 0.037660194 -0.000486547 -0.031794110 6 1 -0.001863048 -0.008152922 -0.002203195 7 1 -0.009465831 -0.014924643 -0.036467367 8 6 0.020118835 0.035519003 -0.037732378 9 1 -0.008309478 0.002216108 -0.001471351 10 1 -0.018325673 -0.002031624 -0.038427149 11 6 -0.007326742 -0.035646254 0.052493466 12 1 -0.004199177 0.011481714 0.040972081 13 1 -0.007223735 0.005633511 0.002890893 14 6 -0.028581253 0.013565934 0.038930406 15 1 0.001920111 -0.008316444 0.002902674 16 1 0.008190283 -0.008534902 0.032731952 ------------------------------------------------------------------- Cartesian Forces: Max 0.052493466 RMS 0.022461069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055250188 RMS 0.010752505 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01447 0.02012 0.02412 0.02546 0.02803 Eigenvalues --- 0.03502 0.04114 0.04203 0.04451 0.04861 Eigenvalues --- 0.05068 0.06453 0.07101 0.08522 0.08651 Eigenvalues --- 0.09041 0.09995 0.10622 0.10798 0.11857 Eigenvalues --- 0.12004 0.12146 0.12785 0.16000 0.16000 Eigenvalues --- 0.19354 0.30972 0.31835 0.32871 0.33003 Eigenvalues --- 0.33718 0.33718 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42881 0.49012 0.51134 0.53924 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.66053174D-02 EMin= 1.44672278D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.04660866 RMS(Int)= 0.00182080 Iteration 2 RMS(Cart)= 0.00122072 RMS(Int)= 0.00083840 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00083839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083839 Iteration 1 RMS(Cart)= 0.00010407 RMS(Int)= 0.00011951 Iteration 2 RMS(Cart)= 0.00005514 RMS(Int)= 0.00013356 Iteration 3 RMS(Cart)= 0.00002926 RMS(Int)= 0.00015035 Iteration 4 RMS(Cart)= 0.00001556 RMS(Int)= 0.00016109 Iteration 5 RMS(Cart)= 0.00000830 RMS(Int)= 0.00016721 Iteration 6 RMS(Cart)= 0.00000443 RMS(Int)= 0.00017056 Iteration 7 RMS(Cart)= 0.00000238 RMS(Int)= 0.00017238 Iteration 8 RMS(Cart)= 0.00000128 RMS(Int)= 0.00017336 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.00017388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 0.05525 0.00000 0.09555 0.09533 2.73230 R2 2.07809 -0.00349 0.00000 -0.00778 -0.00778 2.07031 R3 2.56096 0.01277 0.00000 0.01974 0.01955 2.58051 R4 2.07809 -0.00341 0.00000 -0.00761 -0.00761 2.07048 R5 2.56096 0.01480 0.00000 0.02318 0.02313 2.58409 R6 2.02201 0.00615 0.00000 0.01256 0.01256 2.03457 R7 2.02201 0.01337 0.00000 0.00457 0.00503 2.02704 R8 4.08920 0.03323 0.00000 0.00000 0.00000 4.08920 R9 3.50368 0.02619 0.00000 0.08260 0.08307 3.58674 R10 3.40056 0.02751 0.00000 0.09553 0.09694 3.49750 R11 2.02201 0.00610 0.00000 0.01245 0.01245 2.03446 R12 2.02201 0.01425 0.00000 0.00258 0.00353 2.02553 R13 4.11971 0.03538 0.00000 0.00000 -0.00001 4.11970 R14 3.30491 0.03356 0.00000 0.11160 0.11292 3.41783 R15 3.30964 0.03004 0.00000 0.09824 0.09921 3.40885 R16 2.02201 0.01533 0.00000 0.00304 0.00420 2.02620 R17 2.02201 0.00689 0.00000 0.01406 0.01406 2.03607 R18 2.56096 0.01675 0.00000 0.02131 0.02151 2.58246 R19 2.02201 0.00643 0.00000 0.01313 0.01313 2.03514 R20 2.02201 0.01459 0.00000 0.00837 0.00870 2.03071 A1 2.09427 -0.00291 0.00000 -0.02127 -0.02106 2.07322 A2 2.09429 0.00155 0.00000 0.02441 0.02295 2.11725 A3 2.09462 0.00136 0.00000 -0.00312 -0.00298 2.09164 A4 2.09407 -0.00315 0.00000 -0.02257 -0.02250 2.07156 A5 2.09429 0.00211 0.00000 0.02738 0.02607 2.12036 A6 2.09483 0.00103 0.00000 -0.00484 -0.00473 2.09010 A7 2.09836 0.00557 0.00000 0.02483 0.02396 2.12231 A8 2.09241 -0.00016 0.00000 0.00258 0.00104 2.09345 A9 1.58492 0.00385 0.00000 0.02504 0.02478 1.60970 A10 2.09241 -0.00541 0.00000 -0.02741 -0.02897 2.06344 A11 1.63297 0.00174 0.00000 0.00627 0.00646 1.63943 A12 1.49420 -0.00063 0.00000 0.05139 0.05089 1.54508 A13 1.64862 0.00109 0.00000 -0.05111 -0.05101 1.59761 A14 2.09836 0.00502 0.00000 0.02133 0.02028 2.11864 A15 2.09241 0.00073 0.00000 0.01211 0.01005 2.10247 A16 1.59268 0.00423 0.00000 0.03696 0.03656 1.62924 A17 2.09241 -0.00575 0.00000 -0.03344 -0.03472 2.05770 A18 1.69340 0.00033 0.00000 -0.00513 -0.00438 1.68902 A19 1.42561 0.00012 0.00000 0.05436 0.05323 1.47883 A20 1.71548 0.00029 0.00000 -0.05439 -0.05412 1.66136 A21 1.42345 0.00148 0.00000 0.06027 0.05943 1.48288 A22 1.53260 -0.00208 0.00000 -0.01482 -0.01416 1.51844 A23 1.75673 0.00356 0.00000 0.02069 0.02054 1.77727 A24 2.09241 -0.00563 0.00000 -0.02616 -0.02733 2.06509 A25 2.09836 0.00117 0.00000 0.00285 0.00185 2.10021 A26 2.09241 0.00446 0.00000 0.02331 0.02259 2.11501 A27 1.71806 -0.00205 0.00000 -0.06196 -0.06161 1.65645 A28 1.56795 0.01088 0.00000 0.06992 0.06940 1.63735 A29 1.60063 -0.00328 0.00000 -0.02561 -0.02573 1.57491 A30 1.54372 -0.00196 0.00000 0.04537 0.04422 1.58794 A31 2.09836 0.00333 0.00000 0.01774 0.01685 2.11520 A32 2.09241 0.00340 0.00000 0.01605 0.01298 2.10540 A33 2.09241 -0.00672 0.00000 -0.03379 -0.03439 2.05802 A34 1.59601 0.00169 0.00000 -0.04395 -0.04355 1.55247 D1 -0.00026 0.00076 0.00000 0.00826 0.00779 0.00753 D2 -3.14132 0.00640 0.00000 0.06007 0.05912 -3.08220 D3 -3.14153 -0.00453 0.00000 -0.04234 -0.04255 3.09911 D4 0.00060 0.00111 0.00000 0.00947 0.00878 0.00938 D5 3.13972 0.00395 0.00000 0.02925 0.02856 -3.11491 D6 -0.00187 0.01006 0.00000 0.12632 0.12601 0.12414 D7 -1.49243 0.00856 0.00000 0.05270 0.05304 -1.43939 D8 -0.00154 -0.00134 0.00000 -0.02136 -0.02230 -0.02385 D9 3.14005 0.00476 0.00000 0.07571 0.07515 -3.06798 D10 1.64949 0.00327 0.00000 0.00209 0.00218 1.65167 D11 3.14146 -0.00360 0.00000 -0.02024 -0.01965 3.12181 D12 -0.00013 -0.00959 0.00000 -0.12197 -0.12227 -0.12241 D13 1.41571 -0.00706 0.00000 -0.03862 -0.03970 1.37602 D14 0.00040 0.00204 0.00000 0.03159 0.03222 0.03263 D15 -3.14119 -0.00395 0.00000 -0.07014 -0.07040 3.07159 D16 -1.72535 -0.00142 0.00000 0.01322 0.01217 -1.71317 D17 -1.56235 -0.00113 0.00000 -0.03219 -0.03160 -1.59394 D18 1.57925 0.00495 0.00000 0.06454 0.06260 1.64185 D19 -0.01932 0.00298 0.00000 0.02619 0.02627 0.00695 D20 2.12532 -0.00543 0.00000 -0.04393 -0.04436 2.08096 D21 -2.05730 0.00056 0.00000 -0.01667 -0.01754 -2.07484 D22 0.03241 -0.00497 0.00000 -0.04308 -0.04438 -0.01196 D23 2.12612 -0.00207 0.00000 -0.03164 -0.03026 2.09586 D24 -2.05855 0.00157 0.00000 -0.01195 -0.01190 -2.07045 D25 0.03340 -0.00514 0.00000 -0.04455 -0.04567 -0.01227 D26 1.49321 0.00226 0.00000 0.04495 0.04469 1.53790 D27 -1.64838 -0.00372 0.00000 -0.05643 -0.05443 -1.70281 D28 -0.01903 -0.00262 0.00000 -0.02778 -0.02768 -0.04671 D29 -2.06382 0.00425 0.00000 0.04308 0.04270 -2.02112 D30 2.11333 -0.00152 0.00000 0.01621 0.01656 2.12989 D31 0.03116 0.00432 0.00000 0.04634 0.04744 0.07860 D32 0.03111 0.00435 0.00000 0.04641 0.04770 0.07881 D33 2.13684 -0.00118 0.00000 0.01465 0.01515 2.15199 D34 -2.05171 0.00319 0.00000 0.03686 0.03668 -2.01503 D35 -0.01904 -0.00260 0.00000 -0.02775 -0.02761 -0.04665 D36 -1.45965 -0.00231 0.00000 -0.05232 -0.05042 -1.51007 D37 1.68194 0.00229 0.00000 0.03027 0.03017 1.71212 D38 -0.03046 0.00065 0.00000 0.00138 0.00108 -0.02938 D39 -1.63413 -0.00194 0.00000 -0.01002 -0.01123 -1.64536 D40 1.50746 0.00458 0.00000 0.09358 0.09342 1.60088 D41 -1.53792 -0.00329 0.00000 -0.08123 -0.08088 -1.61880 D42 3.14159 -0.00589 0.00000 -0.09263 -0.09319 3.04841 D43 0.00000 0.00064 0.00000 0.01097 0.01146 0.01146 D44 1.60367 0.00130 0.00000 0.00137 0.00206 1.60572 D45 0.00000 -0.00129 0.00000 -0.01003 -0.01025 -0.01025 D46 3.14159 0.00523 0.00000 0.09356 0.09439 -3.04720 D47 -0.01922 0.00298 0.00000 0.02598 0.02615 0.00693 D48 -1.57116 -0.00832 0.00000 -0.08020 -0.08026 -1.65142 D49 1.57043 -0.00182 0.00000 0.02305 0.02103 1.59146 Item Value Threshold Converged? Maximum Force 0.052705 0.000450 NO RMS Force 0.008303 0.000300 NO Maximum Displacement 0.163718 0.001800 NO RMS Displacement 0.046426 0.001200 NO Predicted change in Energy=-2.194066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159164 1.921195 0.055836 2 6 0 -1.886779 3.170644 0.054178 3 1 0 -0.064003 1.948471 0.067265 4 1 0 -1.320944 4.108875 0.057176 5 6 0 -1.809519 0.721347 0.101835 6 1 0 -1.271909 -0.211108 0.127738 7 1 0 -2.878739 0.688457 0.022529 8 6 0 -3.252749 3.201772 0.109445 9 1 0 -3.792177 4.133316 0.126280 10 1 0 -3.820113 2.294835 0.042662 11 6 0 -3.788105 1.951617 1.813304 12 1 0 -3.293260 2.899544 1.892190 13 1 0 -4.864710 1.938834 1.772850 14 6 0 -3.068021 0.791112 1.860757 15 1 0 -3.556653 -0.168573 1.868492 16 1 0 -2.001202 0.813531 1.987902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445873 0.000000 3 H 1.095561 2.194627 0.000000 4 H 2.193654 1.095653 2.499470 0.000000 5 C 1.365545 2.450978 2.133977 3.422872 0.000000 6 H 2.136492 3.437982 2.475172 4.320838 1.076647 7 H 2.116055 2.673245 3.084214 3.758615 1.072661 8 C 2.454760 1.367442 3.426462 2.134815 2.869752 9 H 3.439651 2.135996 4.321610 2.472320 3.946272 10 H 2.687085 2.122488 3.772126 3.088170 2.553792 11 C 3.162428 2.862794 4.113101 3.718149 2.890933 12 H 2.980558 2.330230 3.829229 2.952929 3.186126 13 H 4.084056 3.652295 5.094693 4.495652 3.689005 14 C 2.859819 3.212668 3.685135 4.160858 2.163909 15 H 3.660711 4.150974 4.463732 5.155175 2.639226 16 H 2.380930 3.050960 2.954602 3.879400 1.898022 6 7 8 9 10 6 H 0.000000 7 H 1.844502 0.000000 8 C 3.946113 2.542477 0.000000 9 H 5.022527 3.565416 1.076588 0.000000 10 H 3.574959 1.861999 1.071866 1.840594 0.000000 11 C 3.721526 2.372635 2.180052 2.757875 1.803884 12 H 4.107956 2.925127 1.808635 2.211232 2.015937 13 H 4.498540 2.927652 2.638247 2.945720 2.052186 14 C 2.689576 1.850797 2.985381 3.834467 2.476347 15 H 2.872645 2.145145 3.813899 4.647259 3.077571 16 H 2.245431 2.156016 3.286132 4.206447 3.047402 11 12 13 14 15 11 C 0.000000 12 H 1.072221 0.000000 13 H 1.077441 1.845714 0.000000 14 C 1.366581 2.120661 2.133796 0.000000 15 H 2.133500 3.079493 2.482201 1.076948 0.000000 16 H 2.125735 2.455611 3.084191 1.074603 1.843425 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 1.231460 0.863597 -0.202013 2 6 0 1.408476 -0.571279 -0.220576 3 1 0 1.916213 1.487253 -0.787179 4 1 0 2.227377 -0.992626 -0.814145 5 6 0 0.199446 1.442520 0.479536 6 1 0 0.049086 2.508611 0.476600 7 1 0 -0.431035 0.842978 1.106947 8 6 0 0.545041 -1.405973 0.433383 9 1 0 0.667985 -2.475103 0.403609 10 1 0 -0.220562 -1.006687 1.068458 11 6 0 -1.443091 -0.823371 -0.245245 12 1 0 -0.709147 -1.299208 -0.865377 13 1 0 -2.091546 -1.445907 0.348753 14 6 0 -1.607855 0.532587 -0.287399 15 1 0 -2.396206 1.016084 0.264460 16 1 0 -1.013026 1.136119 -0.948232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5811975 3.6922795 2.2974643 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 144.5631048498 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.002357 -0.000144 0.008667 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.158543145324 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0075 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 0.000593209 -0.013357523 -0.005650073 2 6 -0.012652209 0.007573017 -0.005774442 3 1 -0.003808839 0.002837698 -0.000045308 4 1 0.000438674 -0.004628813 -0.000060649 5 6 0.034451402 0.017358404 -0.033876198 6 1 -0.001593299 -0.002473563 -0.000629576 7 1 -0.006568302 -0.010983889 -0.027261249 8 6 0.036095590 0.024140985 -0.039398362 9 1 -0.003145516 -0.000174273 0.000313242 10 1 -0.012962430 -0.001244560 -0.029574967 11 6 0.001775882 -0.044083106 0.045955423 12 1 -0.002937394 0.007592386 0.032080564 13 1 -0.001689187 0.002737936 0.000680838 14 6 -0.033552156 0.022822061 0.037574183 15 1 0.001709118 -0.002954763 0.000010357 16 1 0.003845456 -0.005161996 0.025656216 ------------------------------------------------------------------- Cartesian Forces: Max 0.045955423 RMS 0.019085352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028573999 RMS 0.007021290 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.25D-02 DEPred=-2.19D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3905D+00 Trust test= 1.02D+00 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01500 0.02208 0.02415 0.02555 0.02774 Eigenvalues --- 0.03549 0.03716 0.04156 0.04483 0.04852 Eigenvalues --- 0.05030 0.06294 0.06865 0.07717 0.08324 Eigenvalues --- 0.08683 0.09590 0.09951 0.10663 0.11883 Eigenvalues --- 0.11991 0.12126 0.12996 0.15959 0.15974 Eigenvalues --- 0.19235 0.31440 0.32181 0.32833 0.33294 Eigenvalues --- 0.33678 0.33718 0.37205 0.37230 0.37230 Eigenvalues --- 0.37235 0.45156 0.49235 0.51043 0.71003 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.89925056D-02 EMin= 1.49969179D-02 Quartic linear search produced a step of 1.33044. Iteration 1 RMS(Cart)= 0.06411586 RMS(Int)= 0.01447422 Iteration 2 RMS(Cart)= 0.01042708 RMS(Int)= 0.00470443 Iteration 3 RMS(Cart)= 0.00008333 RMS(Int)= 0.00470280 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00470280 Iteration 1 RMS(Cart)= 0.00065528 RMS(Int)= 0.00073802 Iteration 2 RMS(Cart)= 0.00034663 RMS(Int)= 0.00082477 Iteration 3 RMS(Cart)= 0.00018353 RMS(Int)= 0.00092827 Iteration 4 RMS(Cart)= 0.00009730 RMS(Int)= 0.00099424 Iteration 5 RMS(Cart)= 0.00005166 RMS(Int)= 0.00103167 Iteration 6 RMS(Cart)= 0.00002748 RMS(Int)= 0.00105213 Iteration 7 RMS(Cart)= 0.00001465 RMS(Int)= 0.00106316 Iteration 8 RMS(Cart)= 0.00000783 RMS(Int)= 0.00106906 Iteration 9 RMS(Cart)= 0.00000420 RMS(Int)= 0.00107221 Iteration 10 RMS(Cart)= 0.00000226 RMS(Int)= 0.00107389 Iteration 11 RMS(Cart)= 0.00000122 RMS(Int)= 0.00107479 Iteration 12 RMS(Cart)= 0.00000066 RMS(Int)= 0.00107526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73230 0.00287 0.12683 -0.08001 0.04599 2.77829 R2 2.07031 -0.00374 -0.01036 -0.01397 -0.02433 2.04598 R3 2.58051 -0.00904 0.02601 -0.05352 -0.02855 2.55195 R4 2.07048 -0.00374 -0.01012 -0.01413 -0.02425 2.04623 R5 2.58409 -0.01058 0.03078 -0.06165 -0.03074 2.55335 R6 2.03457 0.00133 0.01671 -0.00440 0.01231 2.04688 R7 2.02704 0.00970 0.00669 -0.00041 0.00911 2.03614 R8 4.08920 0.02571 0.00000 0.00000 0.00000 4.08920 R9 3.58674 0.02347 0.11051 0.13007 0.24434 3.83108 R10 3.49750 0.02321 0.12897 0.12951 0.26601 3.76351 R11 2.03446 0.00143 0.01656 -0.00380 0.01276 2.04722 R12 2.02553 0.01079 0.00469 -0.00127 0.00933 2.03486 R13 4.11970 0.02775 -0.00001 0.00000 0.00000 4.11970 R14 3.41783 0.02857 0.15023 0.14972 0.30750 3.72533 R15 3.40885 0.02522 0.13199 0.13387 0.27232 3.68117 R16 2.02620 0.01028 0.00558 -0.00395 0.00688 2.03308 R17 2.03607 0.00163 0.01871 -0.00422 0.01449 2.05056 R18 2.58246 -0.01246 0.02861 -0.05844 -0.02903 2.55343 R19 2.03514 0.00186 0.01747 -0.00222 0.01524 2.05038 R20 2.03071 0.00811 0.01157 -0.00670 0.00629 2.03700 A1 2.07322 -0.00383 -0.02801 -0.02176 -0.04861 2.02461 A2 2.11725 0.00140 0.03054 -0.00895 0.01620 2.13345 A3 2.09164 0.00236 -0.00396 0.03001 0.02609 2.11772 A4 2.07156 -0.00360 -0.02994 -0.01858 -0.04857 2.02299 A5 2.12036 0.00135 0.03469 -0.01098 0.01973 2.14009 A6 2.09010 0.00218 -0.00629 0.02902 0.02279 2.11289 A7 2.12231 0.00177 0.03187 -0.00889 0.01730 2.13961 A8 2.09345 0.00130 0.00138 0.02911 0.02095 2.11440 A9 1.60970 0.00385 0.03297 0.02649 0.05618 1.66588 A10 2.06344 -0.00333 -0.03855 -0.02694 -0.07264 1.99080 A11 1.63943 -0.00044 0.00860 -0.01603 -0.00447 1.63497 A12 1.54508 -0.00076 0.06770 0.06113 0.12404 1.66913 A13 1.59761 0.00030 -0.06787 -0.06479 -0.13064 1.46697 A14 2.11864 0.00156 0.02698 -0.00934 0.01109 2.12973 A15 2.10247 0.00160 0.01338 0.02923 0.03001 2.13247 A16 1.62924 0.00400 0.04864 0.03516 0.08041 1.70965 A17 2.05770 -0.00343 -0.04619 -0.02699 -0.07835 1.97935 A18 1.68902 -0.00153 -0.00583 -0.02957 -0.02970 1.65932 A19 1.47883 0.00002 0.07081 0.06702 0.12887 1.60771 A20 1.66136 -0.00022 -0.07201 -0.06950 -0.13862 1.52274 A21 1.48288 0.00170 0.07906 0.07529 0.14766 1.63054 A22 1.51844 -0.00076 -0.01884 -0.01649 -0.02980 1.48864 A23 1.77727 -0.00102 0.02732 -0.02294 0.00390 1.78117 A24 2.06509 -0.00265 -0.03636 -0.01789 -0.06017 2.00492 A25 2.10021 -0.00050 0.00246 0.01514 0.01461 2.11481 A26 2.11501 0.00312 0.03006 -0.00031 0.02574 2.14075 A27 1.65645 -0.00176 -0.08196 -0.07660 -0.15433 1.50212 A28 1.63735 0.00284 0.09234 0.00385 0.09513 1.73248 A29 1.57491 -0.00164 -0.03423 -0.02796 -0.06053 1.51437 A30 1.58794 -0.00039 0.05883 0.06474 0.11639 1.70433 A31 2.11520 0.00302 0.02242 0.00382 0.02239 2.13759 A32 2.10540 -0.00021 0.01727 0.00756 0.01038 2.11578 A33 2.05802 -0.00291 -0.04576 -0.01554 -0.06282 1.99520 A34 1.55247 0.00081 -0.05793 -0.06159 -0.11696 1.43551 D1 0.00753 0.00035 0.01037 0.00454 0.01290 0.02043 D2 -3.08220 0.00193 0.07866 0.01582 0.08865 -2.99355 D3 3.09911 -0.00115 -0.05661 -0.01060 -0.06598 3.03312 D4 0.00938 0.00043 0.01168 0.00068 0.00977 0.01915 D5 -3.11491 0.00059 0.03799 -0.00455 0.03002 -3.08489 D6 0.12414 0.00404 0.16765 0.07897 0.24416 0.36831 D7 -1.43939 0.00265 0.07057 -0.00788 0.06316 -1.37623 D8 -0.02385 -0.00110 -0.02967 -0.02133 -0.05512 -0.07897 D9 -3.06798 0.00234 0.09998 0.06219 0.15902 -2.90896 D10 1.65167 0.00096 0.00290 -0.02465 -0.02198 1.62969 D11 3.12181 -0.00058 -0.02614 0.00817 -0.01494 3.10688 D12 -0.12241 -0.00395 -0.16268 -0.07624 -0.23858 -0.36099 D13 1.37602 -0.00156 -0.05281 0.02257 -0.03385 1.34217 D14 0.03263 0.00118 0.04287 0.02097 0.06670 0.09933 D15 3.07159 -0.00218 -0.09367 -0.06345 -0.15694 2.91465 D16 -1.71317 0.00021 0.01620 0.03537 0.04778 -1.66539 D17 -1.59394 -0.00219 -0.04204 -0.04447 -0.08655 -1.68049 D18 1.64185 0.00086 0.08329 0.03539 0.10607 1.74792 D19 0.00695 0.00181 0.03495 0.02104 0.05529 0.06224 D20 2.08096 -0.00189 -0.05902 -0.00597 -0.06541 2.01556 D21 -2.07484 0.00026 -0.02334 -0.01355 -0.04163 -2.11647 D22 -0.01196 -0.00314 -0.05904 -0.03675 -0.10365 -0.11561 D23 2.09586 -0.00329 -0.04026 -0.02417 -0.05818 2.03768 D24 -2.07045 -0.00026 -0.01583 -0.02242 -0.03894 -2.10939 D25 -0.01227 -0.00322 -0.06076 -0.03768 -0.10547 -0.11774 D26 1.53790 0.00295 0.05946 0.05476 0.11638 1.65428 D27 -1.70281 -0.00002 -0.07241 -0.02589 -0.08512 -1.78793 D28 -0.04671 -0.00158 -0.03682 -0.02302 -0.05780 -0.10451 D29 -2.02112 0.00152 0.05680 0.01429 0.06620 -1.95492 D30 2.12989 -0.00056 0.02204 0.02181 0.04528 2.17517 D31 0.07860 0.00283 0.06311 0.04201 0.11166 0.19025 D32 0.07881 0.00291 0.06346 0.04247 0.11373 0.19254 D33 2.15199 0.00015 0.02016 0.01839 0.04244 2.19443 D34 -2.01503 0.00312 0.04880 0.01306 0.06282 -1.95221 D35 -0.04665 -0.00158 -0.03674 -0.02302 -0.05819 -0.10484 D36 -1.51007 -0.00203 -0.06708 -0.04828 -0.10265 -1.61272 D37 1.71212 -0.00178 0.04014 -0.00570 0.03833 1.75045 D38 -0.02938 0.00034 0.00144 0.00233 0.00233 -0.02705 D39 -1.64536 0.00025 -0.01494 0.03242 0.01143 -1.63393 D40 1.60088 0.00156 0.12429 0.08093 0.20240 1.80328 D41 -1.61880 -0.00095 -0.10760 -0.07628 -0.18094 -1.79973 D42 3.04841 -0.00104 -0.12398 -0.04619 -0.17184 2.87657 D43 0.01146 0.00027 0.01525 0.00232 0.01913 0.03059 D44 1.60572 -0.00041 0.00273 -0.03167 -0.02478 1.58094 D45 -0.01025 -0.00050 -0.01364 -0.00158 -0.01569 -0.02594 D46 -3.04720 0.00080 0.12558 0.04693 0.17528 -2.87192 D47 0.00693 0.00181 0.03480 0.02106 0.05577 0.06271 D48 -1.65142 -0.00125 -0.10679 -0.02253 -0.13149 -1.78291 D49 1.59146 -0.00033 0.02798 0.02335 0.04030 1.63176 Item Value Threshold Converged? Maximum Force 0.014350 0.000450 NO RMS Force 0.004521 0.000300 NO Maximum Displacement 0.358163 0.001800 NO RMS Displacement 0.070401 0.001200 NO Predicted change in Energy=-1.993595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157857 1.897986 0.003449 2 6 0 -1.904514 3.164482 0.002830 3 1 0 -0.078894 1.983110 0.031721 4 1 0 -1.305799 4.066685 0.010837 5 6 0 -1.771100 0.700270 0.117836 6 1 0 -1.223600 -0.232847 0.170499 7 1 0 -2.815603 0.584015 -0.119779 8 6 0 -3.247855 3.218075 0.137850 9 1 0 -3.785164 4.158306 0.167746 10 1 0 -3.879350 2.370887 -0.069495 11 6 0 -3.792563 1.959613 1.832606 12 1 0 -3.339488 2.903086 2.081721 13 1 0 -4.876903 1.970287 1.793196 14 6 0 -3.074525 0.815001 1.841327 15 1 0 -3.540238 -0.164948 1.833123 16 1 0 -2.034594 0.809859 2.124973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470207 0.000000 3 H 1.082685 2.174711 0.000000 4 H 2.173752 1.082818 2.418061 0.000000 5 C 1.350435 2.470499 2.125242 3.400104 0.000000 6 H 2.138382 3.468948 2.498014 4.303281 1.083161 7 H 2.118921 2.739329 3.077336 3.798100 1.077480 8 C 2.475639 1.351172 3.402751 2.123171 2.918998 9 H 3.469695 2.133477 4.299584 2.486014 4.002119 10 H 2.763237 2.129553 3.821528 3.083074 2.696437 11 C 3.208004 2.892147 4.127357 3.733978 2.934739 12 H 3.176312 2.539540 3.959840 3.127045 3.342018 13 H 4.127921 3.669687 5.111150 4.508267 3.750438 14 C 2.867799 3.204537 3.689574 4.129471 2.163909 15 H 3.644056 4.136504 4.454223 5.120562 2.611640 16 H 2.540384 3.172484 3.095639 3.950649 2.027322 6 7 8 9 10 6 H 0.000000 7 H 1.812732 0.000000 8 C 4.000942 2.681695 0.000000 9 H 5.083684 3.714603 1.083342 0.000000 10 H 3.726934 2.080144 1.076803 1.805553 0.000000 11 C 3.764180 2.580413 2.180053 2.757909 1.947991 12 H 4.238375 3.240239 1.971357 2.331846 2.280881 13 H 4.564380 3.135312 2.636464 2.936224 2.150631 14 C 2.704732 1.991566 2.950701 3.805728 2.592251 15 H 2.852322 2.213565 3.795297 4.639395 3.188324 16 H 2.359007 2.387444 3.349650 4.255270 3.264295 11 12 13 14 15 11 C 0.000000 12 H 1.075861 0.000000 13 H 1.085109 1.821265 0.000000 14 C 1.351218 2.118512 2.141394 0.000000 15 H 2.139492 3.084628 2.519423 1.085014 0.000000 16 H 2.120817 2.467026 3.087942 1.077932 1.817247 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 1.314822 0.773664 -0.191097 2 6 0 1.362596 -0.695762 -0.195095 3 1 0 2.041595 1.273896 -0.818612 4 1 0 2.133537 -1.142403 -0.810445 5 6 0 0.332590 1.460789 0.430798 6 1 0 0.263115 2.541104 0.394346 7 1 0 -0.254216 1.008940 1.213393 8 6 0 0.419309 -1.456780 0.402173 9 1 0 0.447004 -2.539175 0.366372 10 1 0 -0.225481 -1.070619 1.173296 11 6 0 -1.529327 -0.709820 -0.228303 12 1 0 -0.986844 -1.273025 -0.967213 13 1 0 -2.212025 -1.293872 0.380192 14 6 0 -1.549211 0.641003 -0.254240 15 1 0 -2.265718 1.224130 0.314826 16 1 0 -1.045637 1.192460 -1.031572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4893148 3.6657083 2.2543871 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 143.6368909556 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 0.004032 -0.006070 0.042019 Ang= 4.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133121310585 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0063 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 -0.008290516 0.013291190 0.002037684 2 6 0.006451670 -0.013577948 0.002224791 3 1 0.003093412 0.000750879 0.000309378 4 1 0.002252664 0.002434000 0.000242344 5 6 0.017191491 -0.000382777 -0.037465713 6 1 -0.000500240 0.000957443 0.002876280 7 1 -0.004597917 -0.005370492 -0.011274323 8 6 0.010094711 0.017248675 -0.041317116 9 1 0.000287036 -0.000700810 0.004150634 10 1 -0.006277917 -0.001767358 -0.013148917 11 6 -0.005967776 -0.020159098 0.035591056 12 1 -0.000947604 0.004759037 0.015628261 13 1 0.002050342 0.000436624 -0.004019899 14 6 -0.018975678 0.002968055 0.036997844 15 1 0.001199427 0.001268350 -0.004990539 16 1 0.002936895 -0.002155769 0.012158237 ------------------------------------------------------------------- Cartesian Forces: Max 0.041317116 RMS 0.013425153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018075674 RMS 0.004547096 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.54D-02 DEPred=-1.99D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.92D-01 DXNew= 8.4853D-01 2.9769D+00 Trust test= 1.28D+00 RLast= 9.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01572 0.02105 0.02431 0.02566 0.02748 Eigenvalues --- 0.03068 0.03695 0.04236 0.04616 0.04999 Eigenvalues --- 0.05194 0.05656 0.06880 0.08486 0.08523 Eigenvalues --- 0.08804 0.09232 0.09849 0.10334 0.11694 Eigenvalues --- 0.11810 0.11952 0.12616 0.15836 0.15923 Eigenvalues --- 0.18767 0.31889 0.32585 0.33458 0.33717 Eigenvalues --- 0.33904 0.34741 0.37227 0.37230 0.37233 Eigenvalues --- 0.37271 0.46072 0.49075 0.51662 0.71135 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.54649237D-03 EMin= 1.57205304D-02 Quartic linear search produced a step of 0.59955. Iteration 1 RMS(Cart)= 0.04827956 RMS(Int)= 0.00963557 Iteration 2 RMS(Cart)= 0.00698024 RMS(Int)= 0.00405900 Iteration 3 RMS(Cart)= 0.00003387 RMS(Int)= 0.00405880 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00405880 Iteration 1 RMS(Cart)= 0.00053813 RMS(Int)= 0.00059142 Iteration 2 RMS(Cart)= 0.00028442 RMS(Int)= 0.00066094 Iteration 3 RMS(Cart)= 0.00015052 RMS(Int)= 0.00074381 Iteration 4 RMS(Cart)= 0.00007979 RMS(Int)= 0.00079659 Iteration 5 RMS(Cart)= 0.00004237 RMS(Int)= 0.00082652 Iteration 6 RMS(Cart)= 0.00002256 RMS(Int)= 0.00084289 Iteration 7 RMS(Cart)= 0.00001204 RMS(Int)= 0.00085170 Iteration 8 RMS(Cart)= 0.00000645 RMS(Int)= 0.00085642 Iteration 9 RMS(Cart)= 0.00000346 RMS(Int)= 0.00085894 Iteration 10 RMS(Cart)= 0.00000187 RMS(Int)= 0.00086029 Iteration 11 RMS(Cart)= 0.00000101 RMS(Int)= 0.00086101 Iteration 12 RMS(Cart)= 0.00000055 RMS(Int)= 0.00086139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77829 -0.01284 0.02757 -0.02784 -0.00203 2.77626 R2 2.04598 0.00315 -0.01459 0.01727 0.00268 2.04866 R3 2.55195 0.00323 -0.01712 0.01894 0.00063 2.55258 R4 2.04623 0.00328 -0.01454 0.01789 0.00335 2.04958 R5 2.55335 0.00174 -0.01843 0.01618 -0.00297 2.55037 R6 2.04688 -0.00094 0.00738 -0.00205 0.00533 2.05221 R7 2.03614 0.00571 0.00546 0.00267 0.01030 2.04644 R8 4.08920 0.01672 0.00000 0.00000 0.00000 4.08920 R9 3.83108 0.01580 0.14650 0.08085 0.22961 4.06069 R10 3.76351 0.01483 0.15949 0.07797 0.24351 4.00703 R11 2.04722 -0.00064 0.00765 -0.00096 0.00669 2.05391 R12 2.03486 0.00644 0.00559 0.00170 0.01168 2.04654 R13 4.11970 0.01808 0.00000 0.00000 0.00000 4.11970 R14 3.72533 0.01764 0.18436 0.09014 0.27928 4.00460 R15 3.68117 0.01624 0.16327 0.08490 0.25479 3.93595 R16 2.03308 0.00540 0.00412 -0.00004 0.00815 2.04124 R17 2.05056 -0.00190 0.00869 -0.00596 0.00272 2.05328 R18 2.55343 -0.00097 -0.01741 0.02104 0.00539 2.55883 R19 2.05038 -0.00162 0.00914 -0.00537 0.00377 2.05415 R20 2.03700 0.00370 0.00377 -0.00025 0.00525 2.04224 A1 2.02461 -0.00086 -0.02914 0.00613 -0.02213 2.00248 A2 2.13345 0.00101 0.00971 -0.00715 -0.00032 2.13313 A3 2.11772 -0.00005 0.01564 0.00236 0.01797 2.13569 A4 2.02299 -0.00075 -0.02912 0.00707 -0.02178 2.00121 A5 2.14009 0.00066 0.01183 -0.01106 -0.00145 2.13864 A6 2.11289 0.00019 0.01366 0.00521 0.01901 2.13190 A7 2.13961 -0.00027 0.01037 -0.00546 0.00112 2.14073 A8 2.11440 0.00130 0.01256 0.02073 0.02902 2.14342 A9 1.66588 0.00071 0.03368 -0.03674 -0.00627 1.65961 A10 1.99080 -0.00027 -0.04355 -0.00168 -0.04842 1.94238 A11 1.63497 -0.00197 -0.00268 -0.04118 -0.04003 1.59494 A12 1.66913 -0.00145 0.07437 0.03376 0.10272 1.77184 A13 1.46697 0.00083 -0.07833 -0.03692 -0.11265 1.35432 A14 2.12973 0.00016 0.00665 0.00137 0.00386 2.13358 A15 2.13247 0.00086 0.01799 0.01103 0.02238 2.15485 A16 1.70965 0.00052 0.04821 -0.03959 0.00568 1.71534 A17 1.97935 -0.00013 -0.04698 0.00476 -0.04324 1.93610 A18 1.65932 -0.00256 -0.01781 -0.05184 -0.06415 1.59517 A19 1.60771 -0.00097 0.07727 0.03802 0.10676 1.71447 A20 1.52274 0.00057 -0.08311 -0.04108 -0.12084 1.40189 A21 1.63054 -0.00003 0.08853 0.04171 0.12259 1.75313 A22 1.48864 -0.00100 -0.01787 -0.05017 -0.06265 1.42599 A23 1.78117 -0.00179 0.00234 -0.01222 -0.01154 1.76963 A24 2.00492 -0.00049 -0.03607 -0.01168 -0.04964 1.95528 A25 2.11481 0.00046 0.00876 0.02990 0.03704 2.15185 A26 2.14075 0.00067 0.01543 -0.01424 -0.00247 2.13828 A27 1.50212 0.00021 -0.09253 -0.04277 -0.13029 1.37182 A28 1.73248 -0.00152 0.05704 -0.01926 0.03689 1.76937 A29 1.51437 -0.00147 -0.03629 -0.05625 -0.08946 1.42492 A30 1.70433 -0.00040 0.06978 0.03691 0.09885 1.80317 A31 2.13759 0.00121 0.01342 -0.00780 0.00308 2.14067 A32 2.11578 0.00001 0.00623 0.02510 0.02196 2.13774 A33 1.99520 -0.00025 -0.03767 -0.00719 -0.04321 1.95199 A34 1.43551 0.00085 -0.07012 -0.03714 -0.10447 1.33105 D1 0.02043 -0.00015 0.00773 -0.00387 0.00283 0.02325 D2 -2.99355 -0.00103 0.05315 -0.01503 0.03407 -2.95948 D3 3.03312 0.00075 -0.03956 0.00801 -0.02978 3.00334 D4 0.01915 -0.00014 0.00586 -0.00315 0.00147 0.02062 D5 -3.08489 0.00024 0.01800 0.01717 0.03239 -3.05249 D6 0.36831 -0.00272 0.14639 -0.03642 0.10720 0.47550 D7 -1.37623 -0.00171 0.03787 -0.05750 -0.01951 -1.39574 D8 -0.07897 0.00113 -0.03305 0.02990 -0.00572 -0.08469 D9 -2.90896 -0.00183 0.09534 -0.02370 0.06909 -2.83987 D10 1.62969 -0.00082 -0.01318 -0.04478 -0.05762 1.57207 D11 3.10688 -0.00082 -0.00895 -0.03040 -0.03694 3.06994 D12 -0.36099 0.00252 -0.14304 0.03589 -0.10493 -0.46591 D13 1.34217 0.00188 -0.02030 0.05822 0.03574 1.37790 D14 0.09933 -0.00169 0.03999 -0.04217 -0.00035 0.09898 D15 2.91465 0.00165 -0.09410 0.02411 -0.06834 2.84631 D16 -1.66539 0.00102 0.02865 0.04645 0.07233 -1.59306 D17 -1.68049 0.00043 -0.05189 0.03193 -0.02423 -1.70472 D18 1.74792 -0.00226 0.06359 -0.01634 0.03644 1.78436 D19 0.06224 0.00063 0.03315 0.01388 0.04526 0.10750 D20 2.01556 -0.00022 -0.03921 -0.00786 -0.04749 1.96807 D21 -2.11647 -0.00070 -0.02496 -0.02495 -0.05263 -2.16910 D22 -0.11561 -0.00141 -0.06214 -0.02842 -0.09766 -0.21328 D23 2.03768 -0.00199 -0.03488 0.00259 -0.02661 2.01108 D24 -2.10939 -0.00105 -0.02335 -0.01487 -0.03723 -2.14662 D25 -0.11774 -0.00147 -0.06323 -0.02904 -0.09877 -0.21651 D26 1.65428 -0.00032 0.06978 -0.03022 0.04451 1.69879 D27 -1.78793 0.00279 -0.05103 0.03014 -0.01013 -1.79806 D28 -0.10451 -0.00044 -0.03465 -0.00939 -0.04097 -0.14548 D29 -1.95492 0.00039 0.03969 0.00871 0.04531 -1.90961 D30 2.17517 0.00070 0.02715 0.02685 0.05374 2.22892 D31 0.19025 0.00115 0.06694 0.02187 0.09468 0.28493 D32 0.19254 0.00123 0.06819 0.02238 0.09773 0.29027 D33 2.19443 0.00071 0.02545 0.00662 0.03334 2.22778 D34 -1.95221 0.00113 0.03766 -0.01849 0.02000 -1.93221 D35 -0.10484 -0.00050 -0.03489 -0.00972 -0.04278 -0.14762 D36 -1.61272 0.00063 -0.06154 0.02674 -0.02192 -1.63464 D37 1.75045 -0.00254 0.02298 0.00987 0.04246 1.79291 D38 -0.02705 -0.00001 0.00140 0.00061 0.00065 -0.02640 D39 -1.63393 0.00250 0.00685 0.08193 0.08392 -1.55001 D40 1.80328 -0.00151 0.12135 0.04082 0.15984 1.96312 D41 -1.79973 0.00105 -0.10848 -0.05232 -0.15888 -1.95861 D42 2.87657 0.00356 -0.10303 0.02900 -0.07561 2.80096 D43 0.03059 -0.00044 0.01147 -0.01211 0.00031 0.03090 D44 1.58094 -0.00222 -0.01486 -0.07147 -0.08268 1.49826 D45 -0.02594 0.00029 -0.00940 0.00985 0.00059 -0.02535 D46 -2.87192 -0.00372 0.10509 -0.03126 0.07651 -2.79541 D47 0.06271 0.00070 0.03344 0.01425 0.04636 0.10906 D48 -1.78291 0.00279 -0.07883 0.00511 -0.08053 -1.86344 D49 1.63176 -0.00114 0.02416 -0.03222 -0.01803 1.61373 Item Value Threshold Converged? Maximum Force 0.014605 0.000450 NO RMS Force 0.002902 0.000300 NO Maximum Displacement 0.255727 0.001800 NO RMS Displacement 0.052119 0.001200 NO Predicted change in Energy=-7.684624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169830 1.887314 -0.011783 2 6 0 -1.917289 3.152088 -0.012465 3 1 0 -0.093281 1.996696 0.054239 4 1 0 -1.299787 4.042703 0.030320 5 6 0 -1.782850 0.688542 0.096511 6 1 0 -1.234035 -0.244925 0.178968 7 1 0 -2.801020 0.518465 -0.230810 8 6 0 -3.259640 3.201970 0.118015 9 1 0 -3.801485 4.141958 0.182402 10 1 0 -3.918719 2.394931 -0.177203 11 6 0 -3.761421 1.991080 1.860023 12 1 0 -3.372472 2.933435 2.217046 13 1 0 -4.845352 1.999694 1.785127 14 6 0 -3.040287 0.845048 1.850609 15 1 0 -3.501355 -0.137514 1.790802 16 1 0 -2.029224 0.792383 2.228639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469131 0.000000 3 H 1.084105 2.160181 0.000000 4 H 2.159714 1.084590 2.375368 0.000000 5 C 1.350768 2.469617 2.137217 3.389414 0.000000 6 H 2.141716 3.470328 2.518282 4.290708 1.085982 7 H 2.140678 2.786508 3.098108 3.839551 1.082929 8 C 2.472341 1.349600 3.388596 2.134373 2.915252 9 H 3.470840 2.137291 4.285948 2.508281 4.001043 10 H 2.800255 2.146195 3.853068 3.101133 2.747475 11 C 3.198557 2.873147 4.088538 3.690070 2.953189 12 H 3.303586 2.671346 4.038355 3.210650 3.473199 13 H 4.092796 3.623935 5.057486 4.452445 3.734899 14 C 2.837857 3.170899 3.638418 4.070355 2.163909 15 H 3.575647 4.072164 4.380123 5.041867 2.550736 16 H 2.637598 3.256268 3.150597 3.991148 2.148826 6 7 8 9 10 6 H 0.000000 7 H 1.790565 0.000000 8 C 3.998484 2.744670 0.000000 9 H 5.082966 3.781716 1.086884 0.000000 10 H 3.781960 2.184777 1.082983 1.787502 0.000000 11 C 3.770059 2.731767 2.180053 2.728057 2.082817 12 H 4.339198 3.485777 2.119145 2.405070 2.514121 13 H 4.545291 3.230687 2.596000 2.871878 2.205811 14 C 2.691648 2.120427 2.933442 3.772526 2.699222 15 H 2.783934 2.237788 3.742833 4.581584 3.234272 16 H 2.430943 2.592217 3.431438 4.306697 3.453466 11 12 13 14 15 11 C 0.000000 12 H 1.080176 0.000000 13 H 1.086550 1.796608 0.000000 14 C 1.354072 2.146155 2.143771 0.000000 15 H 2.145539 3.103066 2.524682 1.087009 0.000000 16 H 2.138518 2.527558 3.095946 1.080708 1.795433 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 1.338797 0.711496 -0.210044 2 6 0 1.313987 -0.757423 -0.207552 3 1 0 2.054628 1.151895 -0.894820 4 1 0 2.030972 -1.223271 -0.874824 5 6 0 0.412133 1.448537 0.440063 6 1 0 0.375690 2.532084 0.377181 7 1 0 -0.118956 1.087181 1.311901 8 6 0 0.353818 -1.466080 0.422768 9 1 0 0.302637 -2.550348 0.367432 10 1 0 -0.196818 -1.095957 1.278723 11 6 0 -1.556915 -0.646839 -0.233414 12 1 0 -1.175582 -1.267940 -1.030659 13 1 0 -2.227821 -1.193402 0.423659 14 6 0 -1.498739 0.705850 -0.252387 15 1 0 -2.134865 1.329018 0.370985 16 1 0 -1.088379 1.257503 -1.086181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4220393 3.6785079 2.2729295 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 143.2152939423 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.001979 -0.007023 0.023714 Ang= 2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121863393727 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0058 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 -0.010875722 0.017735528 0.003335380 2 6 0.011267498 -0.017752046 0.003590543 3 1 0.002607680 -0.001740664 0.000509492 4 1 -0.000186277 0.003069479 0.000555078 5 6 0.010544325 -0.006292609 -0.032384569 6 1 0.000395511 0.002435736 0.003540740 7 1 -0.002437129 -0.000070750 -0.003877488 8 6 -0.001482036 0.013676526 -0.034502375 9 1 0.002233359 -0.001096765 0.004388432 10 1 -0.000775543 -0.001933004 -0.005124388 11 6 -0.004676000 -0.012542197 0.027317968 12 1 0.001928116 0.000526885 0.007170808 13 1 0.002372858 -0.000773262 -0.005537769 14 6 -0.012734672 0.000676622 0.031392807 15 1 0.000019234 0.002785969 -0.005899502 16 1 0.001798797 0.001294553 0.005524845 ------------------------------------------------------------------- Cartesian Forces: Max 0.034502375 RMS 0.011027934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015676606 RMS 0.003452457 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.13D-02 DEPred=-7.68D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 1.4270D+00 2.2947D+00 Trust test= 1.46D+00 RLast= 7.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01335 0.01587 0.02440 0.02574 0.02743 Eigenvalues --- 0.02858 0.03783 0.04036 0.04717 0.05012 Eigenvalues --- 0.05109 0.05531 0.06671 0.08378 0.08808 Eigenvalues --- 0.09146 0.09195 0.10041 0.10731 0.11527 Eigenvalues --- 0.11816 0.11854 0.12343 0.15743 0.16149 Eigenvalues --- 0.18516 0.31849 0.32155 0.33717 0.33777 Eigenvalues --- 0.34378 0.35930 0.37230 0.37231 0.37237 Eigenvalues --- 0.37269 0.45136 0.49029 0.51359 0.71134 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.93682838D-03 EMin= 1.33453333D-02 Quartic linear search produced a step of 1.17040. Iteration 1 RMS(Cart)= 0.06544769 RMS(Int)= 0.02566276 Iteration 2 RMS(Cart)= 0.01949209 RMS(Int)= 0.00572667 Iteration 3 RMS(Cart)= 0.00017039 RMS(Int)= 0.00572408 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00572408 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00572408 Iteration 1 RMS(Cart)= 0.00028580 RMS(Int)= 0.00030569 Iteration 2 RMS(Cart)= 0.00015325 RMS(Int)= 0.00034150 Iteration 3 RMS(Cart)= 0.00008255 RMS(Int)= 0.00038493 Iteration 4 RMS(Cart)= 0.00004469 RMS(Int)= 0.00041316 Iteration 5 RMS(Cart)= 0.00002433 RMS(Int)= 0.00042953 Iteration 6 RMS(Cart)= 0.00001332 RMS(Int)= 0.00043868 Iteration 7 RMS(Cart)= 0.00000734 RMS(Int)= 0.00044374 Iteration 8 RMS(Cart)= 0.00000407 RMS(Int)= 0.00044652 Iteration 9 RMS(Cart)= 0.00000227 RMS(Int)= 0.00044805 Iteration 10 RMS(Cart)= 0.00000127 RMS(Int)= 0.00044889 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00044935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77626 -0.01568 -0.00238 -0.02577 -0.03395 2.74231 R2 2.04866 0.00244 0.00314 0.00475 0.00789 2.05655 R3 2.55258 0.00202 0.00074 0.00597 0.00386 2.55644 R4 2.04958 0.00244 0.00392 0.00439 0.00830 2.05788 R5 2.55037 0.00248 -0.00348 0.01079 0.00403 2.55440 R6 2.05221 -0.00162 0.00624 -0.00383 0.00241 2.05462 R7 2.04644 0.00140 0.01205 -0.00913 0.00460 2.05104 R8 4.08920 0.01122 0.00000 0.00000 0.00000 4.08920 R9 4.06069 0.01090 0.26873 0.05504 0.32161 4.38230 R10 4.00703 0.00934 0.28501 0.04179 0.33136 4.33838 R11 2.05391 -0.00180 0.00784 -0.00565 0.00219 2.05610 R12 2.04654 0.00164 0.01367 -0.01040 0.00587 2.05241 R13 4.11970 0.01170 0.00000 0.00000 0.00000 4.11970 R14 4.00460 0.01125 0.32687 0.05589 0.38181 4.38641 R15 3.93595 0.01029 0.29820 0.04682 0.35191 4.28786 R16 2.04124 0.00097 0.00954 -0.01033 0.00447 2.04570 R17 2.05328 -0.00199 0.00319 -0.00309 0.00010 2.05338 R18 2.55883 -0.00426 0.00631 -0.00560 0.00652 2.56534 R19 2.05415 -0.00220 0.00441 -0.00523 -0.00082 2.05333 R20 2.04224 0.00068 0.00614 -0.00548 0.00442 2.04666 A1 2.00248 0.00186 -0.02590 0.02990 0.00568 2.00815 A2 2.13313 0.00083 -0.00037 -0.00127 -0.00542 2.12771 A3 2.13569 -0.00255 0.02103 -0.02796 -0.00583 2.12986 A4 2.00121 0.00193 -0.02549 0.03001 0.00619 2.00740 A5 2.13864 0.00031 -0.00170 -0.00559 -0.01149 2.12715 A6 2.13190 -0.00211 0.02225 -0.02424 -0.00050 2.13139 A7 2.14073 -0.00115 0.00131 -0.00817 -0.01105 2.12968 A8 2.14342 0.00054 0.03397 -0.00262 0.03326 2.17669 A9 1.65961 -0.00035 -0.00734 -0.03474 -0.04679 1.61282 A10 1.94238 0.00185 -0.05667 0.02850 -0.02761 1.91477 A11 1.59494 -0.00173 -0.04685 -0.03135 -0.07373 1.52121 A12 1.77184 -0.00156 0.12022 0.01824 0.13257 1.90442 A13 1.35432 0.00136 -0.13185 -0.01726 -0.14578 1.20854 A14 2.13358 -0.00070 0.00451 -0.00231 -0.00267 2.13091 A15 2.15485 0.00024 0.02619 -0.00696 0.01961 2.17446 A16 1.71534 -0.00090 0.00665 -0.04619 -0.04355 1.67179 A17 1.93610 0.00187 -0.05061 0.03172 -0.01560 1.92051 A18 1.59517 -0.00177 -0.07508 -0.03337 -0.10312 1.49205 A19 1.71447 -0.00120 0.12495 0.02203 0.13914 1.85360 A20 1.40189 0.00113 -0.14143 -0.01937 -0.15646 1.24543 A21 1.75313 -0.00051 0.14348 0.02765 0.16107 1.91420 A22 1.42599 -0.00129 -0.07333 -0.05199 -0.12009 1.30590 A23 1.76963 -0.00116 -0.01350 -0.00580 -0.02388 1.74575 A24 1.95528 0.00152 -0.05810 0.02141 -0.03043 1.92485 A25 2.15185 -0.00012 0.04335 -0.00168 0.03684 2.18869 A26 2.13828 -0.00049 -0.00289 -0.01135 -0.01975 2.11854 A27 1.37182 0.00081 -0.15250 -0.02351 -0.16886 1.20296 A28 1.76937 -0.00221 0.04318 -0.02465 0.01546 1.78483 A29 1.42492 -0.00114 -0.10470 -0.04716 -0.14758 1.27734 A30 1.80317 -0.00048 0.11569 0.02482 0.12954 1.93271 A31 2.14067 -0.00064 0.00360 -0.01727 -0.01694 2.12372 A32 2.13774 0.00046 0.02570 0.01149 0.02739 2.16513 A33 1.95199 0.00156 -0.05057 0.02123 -0.02046 1.93152 A34 1.33105 0.00077 -0.12227 -0.02370 -0.14134 1.18970 D1 0.02325 -0.00030 0.00331 -0.00752 -0.00467 0.01858 D2 -2.95948 -0.00103 0.03988 -0.00671 0.03106 -2.92841 D3 3.00334 0.00042 -0.03485 -0.00547 -0.03916 2.96418 D4 0.02062 -0.00031 0.00172 -0.00466 -0.00343 0.01719 D5 -3.05249 0.00055 0.03791 0.02437 0.05906 -2.99344 D6 0.47550 -0.00391 0.12546 -0.03976 0.08255 0.55805 D7 -1.39574 -0.00191 -0.02284 -0.03694 -0.05913 -1.45487 D8 -0.08469 0.00176 -0.00669 0.03210 0.02322 -0.06147 D9 -2.83987 -0.00270 0.08086 -0.03203 0.04671 -2.79316 D10 1.57207 -0.00070 -0.06744 -0.02921 -0.09497 1.47710 D11 3.06994 -0.00120 -0.04324 -0.03889 -0.07967 2.99027 D12 -0.46591 0.00373 -0.12281 0.04047 -0.07870 -0.54462 D13 1.37790 0.00167 0.04183 0.03196 0.07135 1.44925 D14 0.09898 -0.00237 -0.00041 -0.04302 -0.04189 0.05709 D15 2.84631 0.00257 -0.07998 0.03633 -0.04092 2.80538 D16 -1.59306 0.00050 0.08465 0.02783 0.10913 -1.48393 D17 -1.70472 0.00100 -0.02836 0.02561 -0.01323 -1.71795 D18 1.78436 -0.00244 0.04265 -0.02556 0.00638 1.79074 D19 0.10750 -0.00034 0.05298 -0.00561 0.04396 0.15147 D20 1.96807 0.00031 -0.05558 -0.00100 -0.05934 1.90872 D21 -2.16910 -0.00110 -0.06160 -0.01606 -0.07682 -2.24593 D22 -0.21328 0.00023 -0.11431 0.00798 -0.11478 -0.32806 D23 2.01108 -0.00056 -0.03114 0.01985 -0.00435 2.00673 D24 -2.14662 -0.00127 -0.04357 -0.00347 -0.04033 -2.18695 D25 -0.21651 0.00014 -0.11560 0.00738 -0.11600 -0.33251 D26 1.69879 -0.00133 0.05210 -0.03095 0.02979 1.72859 D27 -1.79806 0.00264 -0.01185 0.03477 0.03218 -1.76588 D28 -0.14548 0.00058 -0.04795 0.01287 -0.03082 -0.17629 D29 -1.90961 -0.00018 0.05303 -0.00622 0.04800 -1.86161 D30 2.22892 0.00098 0.06290 0.00813 0.06601 2.29493 D31 0.28493 -0.00052 0.11081 -0.02034 0.09762 0.38255 D32 0.29027 -0.00046 0.11438 -0.01999 0.10332 0.39359 D33 2.22778 0.00096 0.03902 -0.00786 0.02511 2.25288 D34 -1.93221 0.00032 0.02341 -0.02681 -0.00370 -1.93592 D35 -0.14762 0.00052 -0.05007 0.01257 -0.03562 -0.18324 D36 -1.63464 0.00190 -0.02566 0.05516 0.04561 -1.58903 D37 1.79291 -0.00141 0.04969 0.02584 0.09636 1.88927 D38 -0.02640 -0.00007 0.00076 0.00036 -0.00048 -0.02688 D39 -1.55001 0.00280 0.09822 0.07549 0.16770 -1.38231 D40 1.96312 -0.00220 0.18708 0.01873 0.20473 2.16784 D41 -1.95861 0.00154 -0.18595 -0.02982 -0.21558 -2.17420 D42 2.80096 0.00441 -0.08849 0.04531 -0.04739 2.75356 D43 0.03090 -0.00059 0.00036 -0.01145 -0.01037 0.02053 D44 1.49826 -0.00243 -0.09677 -0.06753 -0.15938 1.33888 D45 -0.02535 0.00044 0.00069 0.00759 0.00881 -0.01655 D46 -2.79541 -0.00456 0.08955 -0.04917 0.04583 -2.74958 D47 0.10906 -0.00028 0.05426 -0.00543 0.04545 0.15451 D48 -1.86344 0.00273 -0.09425 0.00083 -0.11144 -1.97488 D49 1.61373 -0.00139 -0.02110 -0.04315 -0.07730 1.53643 Item Value Threshold Converged? Maximum Force 0.016991 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.303524 0.001800 NO RMS Displacement 0.077167 0.001200 NO Predicted change in Energy=-5.629729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203397 1.875133 -0.015133 2 6 0 -1.940398 3.125220 -0.016584 3 1 0 -0.128493 1.973935 0.123343 4 1 0 -1.330540 4.019465 0.102932 5 6 0 -1.828015 0.676885 0.049323 6 1 0 -1.280181 -0.252166 0.186681 7 1 0 -2.806114 0.466277 -0.371368 8 6 0 -3.289181 3.158795 0.066103 9 1 0 -3.836884 4.088718 0.204312 10 1 0 -3.950303 2.392619 -0.328211 11 6 0 -3.688431 2.048451 1.899233 12 1 0 -3.386670 2.971455 2.377664 13 1 0 -4.762515 2.042957 1.734869 14 6 0 -2.964039 0.900564 1.877416 15 1 0 -3.431381 -0.066048 1.710394 16 1 0 -2.001507 0.781608 2.359465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451168 0.000000 3 H 1.088281 2.151287 0.000000 4 H 2.151341 1.088984 2.372663 0.000000 5 C 1.352812 2.451798 2.139204 3.379822 0.000000 6 H 2.138230 3.447309 2.507174 4.272749 1.087256 7 H 2.163443 2.818743 3.112464 3.876523 1.085364 8 C 2.450486 1.351732 3.375962 2.139716 2.880132 9 H 3.447227 2.138641 4.269781 2.509350 3.962345 10 H 2.812705 2.161836 3.871103 3.113788 2.755065 11 C 3.141692 2.808096 3.979007 3.559669 2.960491 12 H 3.419661 2.801387 4.085673 3.240432 3.621550 13 H 3.969634 3.493311 4.906724 4.283486 3.649453 14 C 2.762497 3.095831 3.502745 3.942672 2.163910 15 H 3.421920 3.922967 4.193963 4.867123 2.425260 16 H 2.733403 3.337942 3.151201 4.003231 2.319013 6 7 8 9 10 6 H 0.000000 7 H 1.776528 0.000000 8 C 3.960464 2.770268 0.000000 9 H 5.037888 3.809983 1.088043 0.000000 10 H 3.793357 2.240943 1.086090 1.781347 0.000000 11 C 3.745043 2.904718 2.180052 2.656592 2.269039 12 H 4.430512 3.764325 2.321189 2.484840 2.823915 13 H 4.448722 3.278667 2.490097 2.717450 2.244605 14 C 2.650048 2.295774 2.913105 3.704789 2.839672 15 H 2.642727 2.237870 3.622641 4.437882 3.235774 16 H 2.511970 2.864311 3.545226 4.353191 3.690090 11 12 13 14 15 11 C 0.000000 12 H 1.082540 0.000000 13 H 1.086601 1.779956 0.000000 14 C 1.357521 2.171970 2.135391 0.000000 15 H 2.138421 3.110253 2.494077 1.086574 0.000000 16 H 2.159263 2.591223 3.099078 1.083046 1.784475 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 1.347786 0.604029 -0.256819 2 6 0 1.213637 -0.840915 -0.251252 3 1 0 2.004435 1.003019 -1.027518 4 1 0 1.799858 -1.360724 -1.007579 5 6 0 0.538568 1.400126 0.479046 6 1 0 0.545404 2.482421 0.375523 7 1 0 0.107218 1.126761 1.436764 8 6 0 0.260215 -1.466521 0.474545 9 1 0 0.065805 -2.532587 0.376846 10 1 0 -0.136166 -1.100840 1.417282 11 6 0 -1.578252 -0.539789 -0.242280 12 1 0 -1.435610 -1.200427 -1.087918 13 1 0 -2.189802 -1.023351 0.514606 14 6 0 -1.407257 0.806820 -0.258695 15 1 0 -1.886133 1.451820 0.472944 16 1 0 -1.123201 1.371403 -1.138211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3582924 3.7496380 2.3511940 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 143.2860384995 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999184 0.000850 -0.014429 0.037708 Ang= 4.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113697956166 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0054 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 -0.005838705 0.015946810 0.002104845 2 6 0.012033717 -0.012169664 0.002891865 3 1 0.001210359 -0.002273973 0.000056360 4 1 -0.001718191 0.001907591 0.000144046 5 6 0.006195993 -0.012501409 -0.021189420 6 1 0.000907743 0.002273806 0.002401248 7 1 -0.001530303 0.004294491 0.001214302 8 6 -0.009969017 0.011693780 -0.020637840 9 1 0.002669646 -0.000810596 0.002002088 10 1 0.002943592 -0.002482065 0.000520286 11 6 -0.006373938 -0.005211923 0.016304929 12 1 0.005307276 -0.002182466 0.000525971 13 1 0.001421756 -0.000742854 -0.004531038 14 6 -0.007449537 -0.004204984 0.021823239 15 1 -0.000745414 0.001852642 -0.003815192 16 1 0.000935022 0.004610813 0.000184312 ------------------------------------------------------------------- Cartesian Forces: Max 0.021823239 RMS 0.007844933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009919978 RMS 0.002299311 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.17D-03 DEPred=-5.63D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 2.4000D+00 3.0494D+00 Trust test= 1.45D+00 RLast= 1.02D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01023 0.01539 0.02444 0.02576 0.02733 Eigenvalues --- 0.02824 0.03515 0.03861 0.04556 0.04712 Eigenvalues --- 0.05064 0.05534 0.06701 0.08288 0.08753 Eigenvalues --- 0.09309 0.09536 0.10398 0.11186 0.11487 Eigenvalues --- 0.11978 0.12060 0.12122 0.15630 0.15976 Eigenvalues --- 0.18384 0.31181 0.31362 0.33714 0.33742 Eigenvalues --- 0.34932 0.36477 0.37230 0.37233 0.37249 Eigenvalues --- 0.37294 0.44395 0.49086 0.50919 0.71246 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.26880396D-03 EMin= 1.02322898D-02 Quartic linear search produced a step of 0.22761. Iteration 1 RMS(Cart)= 0.02814581 RMS(Int)= 0.00100847 Iteration 2 RMS(Cart)= 0.00067337 RMS(Int)= 0.00085657 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00085657 Iteration 1 RMS(Cart)= 0.00002230 RMS(Int)= 0.00002465 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00003125 Iteration 4 RMS(Cart)= 0.00000433 RMS(Int)= 0.00003391 Iteration 5 RMS(Cart)= 0.00000251 RMS(Int)= 0.00003557 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003657 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00003716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74231 -0.00992 -0.00773 -0.01364 -0.02244 2.71987 R2 2.05655 0.00100 0.00180 0.00238 0.00418 2.06073 R3 2.55644 0.00474 0.00088 0.01272 0.01306 2.56950 R4 2.05788 0.00062 0.00189 0.00106 0.00295 2.06084 R5 2.55440 0.00501 0.00092 0.01209 0.01242 2.56682 R6 2.05462 -0.00118 0.00055 -0.00210 -0.00155 2.05307 R7 2.05104 -0.00050 0.00105 -0.00085 0.00028 2.05132 R8 4.08920 0.00737 0.00000 0.00000 0.00000 4.08920 R9 4.38230 0.00574 0.07320 0.01239 0.08500 4.46730 R10 4.33838 0.00373 0.07542 -0.00025 0.07545 4.41384 R11 2.05610 -0.00178 0.00050 -0.00393 -0.00343 2.05268 R12 2.05241 -0.00072 0.00134 -0.00253 -0.00098 2.05143 R13 4.11970 0.00714 0.00000 0.00000 0.00000 4.11970 R14 4.38641 0.00488 0.08690 0.00816 0.09465 4.48106 R15 4.28786 0.00413 0.08010 0.00554 0.08618 4.37404 R16 2.04570 -0.00098 0.00102 -0.00096 0.00073 2.04643 R17 2.05338 -0.00072 0.00002 -0.00040 -0.00037 2.05301 R18 2.56534 -0.00195 0.00148 0.00256 0.00513 2.57048 R19 2.05333 -0.00074 -0.00019 -0.00042 -0.00061 2.05272 R20 2.04666 -0.00094 0.00101 -0.00021 0.00132 2.04798 A1 2.00815 0.00222 0.00129 0.01717 0.01892 2.02707 A2 2.12771 0.00067 -0.00123 -0.00120 -0.00345 2.12426 A3 2.12986 -0.00282 -0.00133 -0.01447 -0.01539 2.11447 A4 2.00740 0.00228 0.00141 0.01917 0.02099 2.02839 A5 2.12715 0.00054 -0.00262 -0.00458 -0.00827 2.11888 A6 2.13139 -0.00274 -0.00011 -0.01364 -0.01325 2.11814 A7 2.12968 -0.00121 -0.00252 -0.00361 -0.00711 2.12256 A8 2.17669 -0.00064 0.00757 -0.01165 -0.00352 2.17316 A9 1.61282 -0.00007 -0.01065 -0.01534 -0.02670 1.58612 A10 1.91477 0.00279 -0.00629 0.02448 0.01835 1.93312 A11 1.52121 -0.00055 -0.01678 -0.01154 -0.02810 1.49311 A12 1.90442 -0.00201 0.03017 0.00397 0.03357 1.93799 A13 1.20854 0.00203 -0.03318 0.00016 -0.03275 1.17579 A14 2.13091 -0.00135 -0.00061 -0.00136 -0.00341 2.12750 A15 2.17446 -0.00022 0.00446 -0.01366 -0.00850 2.16596 A16 1.67179 -0.00112 -0.00991 -0.03429 -0.04464 1.62714 A17 1.92051 0.00249 -0.00355 0.02628 0.02295 1.94346 A18 1.49205 0.00012 -0.02347 -0.00215 -0.02539 1.46666 A19 1.85360 -0.00148 0.03167 0.01127 0.04189 1.89549 A20 1.24543 0.00179 -0.03561 -0.00221 -0.03742 1.20802 A21 1.91420 -0.00098 0.03666 0.01275 0.04823 1.96243 A22 1.30590 -0.00124 -0.02733 -0.02816 -0.05503 1.25088 A23 1.74575 0.00047 -0.00543 -0.00057 -0.00661 1.73914 A24 1.92485 0.00255 -0.00692 0.02479 0.01972 1.94457 A25 2.18869 -0.00139 0.00839 -0.02184 -0.01453 2.17416 A26 2.11854 -0.00044 -0.00449 0.00427 -0.00150 2.11704 A27 1.20296 0.00144 -0.03843 -0.00350 -0.04128 1.16168 A28 1.78483 -0.00163 0.00352 -0.02485 -0.02179 1.76304 A29 1.27734 -0.00028 -0.03359 -0.01343 -0.04680 1.23053 A30 1.93271 -0.00065 0.02948 0.01149 0.03976 1.97247 A31 2.12372 -0.00105 -0.00386 0.00069 -0.00435 2.11938 A32 2.16513 -0.00004 0.00623 -0.01299 -0.00813 2.15700 A33 1.93152 0.00221 -0.00466 0.02592 0.02298 1.95450 A34 1.18970 0.00117 -0.03217 -0.00538 -0.03701 1.15270 D1 0.01858 -0.00033 -0.00106 -0.00623 -0.00746 0.01112 D2 -2.92841 -0.00047 0.00707 -0.01018 -0.00314 -2.93155 D3 2.96418 -0.00025 -0.00891 0.00052 -0.00865 2.95553 D4 0.01719 -0.00039 -0.00078 -0.00344 -0.00433 0.01285 D5 -2.99344 0.00061 0.01344 0.00880 0.02195 -2.97149 D6 0.55805 -0.00296 0.01879 -0.02584 -0.00716 0.55089 D7 -1.45487 -0.00010 -0.01346 -0.01447 -0.02763 -1.48249 D8 -0.06147 0.00129 0.00528 0.01966 0.02460 -0.03687 D9 -2.79316 -0.00228 0.01063 -0.01499 -0.00452 -2.79768 D10 1.47710 0.00058 -0.02162 -0.00361 -0.02498 1.45212 D11 2.99027 -0.00089 -0.01813 -0.01722 -0.03532 2.95495 D12 -0.54462 0.00267 -0.01791 0.02561 0.00768 -0.53693 D13 1.44925 -0.00022 0.01624 0.00684 0.02253 1.47179 D14 0.05709 -0.00163 -0.00953 -0.02517 -0.03460 0.02249 D15 2.80538 0.00194 -0.00931 0.01766 0.00840 2.81379 D16 -1.48393 -0.00095 0.02484 -0.00110 0.02325 -1.46068 D17 -1.71795 0.00108 -0.00301 0.00791 0.00385 -1.71409 D18 1.79074 -0.00141 0.00145 -0.01852 -0.01795 1.77279 D19 0.15147 -0.00106 0.01001 -0.01615 -0.00638 0.14509 D20 1.90872 0.00042 -0.01351 0.01636 0.00180 1.91053 D21 -2.24593 -0.00080 -0.01749 0.01303 -0.00364 -2.24956 D22 -0.32806 0.00182 -0.02612 0.03524 0.00790 -0.32016 D23 2.00673 -0.00005 -0.00099 0.00749 0.00696 2.01369 D24 -2.18695 -0.00081 -0.00918 0.01273 0.00570 -2.18125 D25 -0.33251 0.00164 -0.02640 0.03449 0.00698 -0.32553 D26 1.72859 -0.00166 0.00678 -0.02046 -0.01335 1.71523 D27 -1.76588 0.00086 0.00732 0.01371 0.02135 -1.74453 D28 -0.17629 0.00118 -0.00701 0.02333 0.01639 -0.15990 D29 -1.86161 -0.00079 0.01093 -0.02523 -0.01297 -1.87458 D30 2.29493 0.00053 0.01502 -0.02474 -0.01126 2.28366 D31 0.38255 -0.00207 0.02222 -0.05174 -0.02841 0.35414 D32 0.39359 -0.00206 0.02352 -0.05287 -0.02801 0.36558 D33 2.25288 0.00050 0.00571 -0.03668 -0.03339 2.21949 D34 -1.93592 -0.00012 -0.00084 -0.03347 -0.03479 -1.97070 D35 -0.18324 0.00118 -0.00811 0.02406 0.01569 -0.16755 D36 -1.58903 0.00209 0.01038 0.04377 0.05563 -1.53340 D37 1.88927 -0.00022 0.02193 0.01864 0.04303 1.93230 D38 -0.02688 0.00011 -0.00011 0.00728 0.00687 -0.02002 D39 -1.38231 0.00149 0.03817 0.03756 0.07478 -1.30753 D40 2.16784 -0.00246 0.04660 -0.01075 0.03569 2.20353 D41 -2.17420 0.00196 -0.04907 0.00468 -0.04434 -2.21854 D42 2.75356 0.00334 -0.01079 0.03497 0.02357 2.77713 D43 0.02053 -0.00061 -0.00236 -0.01335 -0.01552 0.00501 D44 1.33888 -0.00109 -0.03628 -0.02584 -0.06149 1.27739 D45 -0.01655 0.00029 0.00200 0.00444 0.00642 -0.01013 D46 -2.74958 -0.00366 0.01043 -0.04388 -0.03267 -2.78225 D47 0.15451 -0.00093 0.01034 -0.01572 -0.00564 0.14887 D48 -1.97488 0.00221 -0.02536 0.02065 -0.00714 -1.98201 D49 1.53643 -0.00076 -0.01759 -0.01897 -0.03811 1.49832 Item Value Threshold Converged? Maximum Force 0.010843 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.082269 0.001800 NO RMS Displacement 0.028555 0.001200 NO Predicted change in Energy=-1.465468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218221 1.878330 -0.005386 2 6 0 -1.948124 3.118808 -0.009337 3 1 0 -0.142248 1.954465 0.154787 4 1 0 -1.359152 4.024836 0.137352 5 6 0 -1.852188 0.676162 0.036122 6 1 0 -1.307049 -0.249946 0.195784 7 1 0 -2.825981 0.478945 -0.401111 8 6 0 -3.305218 3.141633 0.043244 9 1 0 -3.857667 4.061520 0.212068 10 1 0 -3.943469 2.367762 -0.371746 11 6 0 -3.657602 2.063380 1.904917 12 1 0 -3.350115 2.971726 2.407997 13 1 0 -4.722937 2.068969 1.692069 14 6 0 -2.940507 0.907589 1.892064 15 1 0 -3.410280 -0.048151 1.678008 16 1 0 -1.987290 0.787839 2.393608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439291 0.000000 3 H 1.090491 2.154953 0.000000 4 H 2.155858 1.090547 2.401582 0.000000 5 C 1.359722 2.444951 2.138232 3.386288 0.000000 6 H 2.139607 3.435339 2.493566 4.275499 1.086437 7 H 2.167895 2.809448 3.112653 3.874903 1.085514 8 C 2.440052 1.358303 3.380265 2.139176 2.861799 9 H 3.432242 2.141047 4.271687 2.499901 3.938725 10 H 2.792981 2.162594 3.859707 3.111876 2.720537 11 C 3.103882 2.774998 3.928427 3.500638 2.945554 12 H 3.400721 2.798342 4.049962 3.198250 3.624802 13 H 3.898811 3.420019 4.833121 4.190180 3.594895 14 C 2.740241 3.080526 3.456058 3.911128 2.163913 15 H 3.369016 3.874876 4.124404 4.813520 2.376567 16 H 2.745143 3.347998 3.126902 3.995422 2.363993 6 7 8 9 10 6 H 0.000000 7 H 1.787379 0.000000 8 C 3.939386 2.741720 0.000000 9 H 5.009457 3.778255 1.086229 0.000000 10 H 3.758351 2.194828 1.085569 1.793605 0.000000 11 C 3.714528 2.918869 2.180053 2.626466 2.314641 12 H 4.409895 3.792066 2.371274 2.503470 2.905824 13 H 4.391415 3.241608 2.424698 2.628565 2.226248 14 C 2.624012 2.335702 2.922688 3.689289 2.874522 15 H 2.580947 2.223054 3.585836 4.386175 3.212852 16 H 2.523917 2.934156 3.577917 4.355963 3.737643 11 12 13 14 15 11 C 0.000000 12 H 1.082926 0.000000 13 H 1.086404 1.792250 0.000000 14 C 1.360237 2.166708 2.136787 0.000000 15 H 2.138042 3.107437 2.491077 1.086254 0.000000 16 H 2.157722 2.574269 3.101163 1.083747 1.798850 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 1.302189 0.651917 -0.276191 2 6 0 1.232142 -0.785665 -0.272923 3 1 0 1.907056 1.101700 -1.064228 4 1 0 1.798534 -1.297396 -1.051784 5 6 0 0.481222 1.409252 0.499245 6 1 0 0.424609 2.488103 0.384258 7 1 0 0.096141 1.104769 1.467410 8 6 0 0.330083 -1.448552 0.496401 9 1 0 0.151436 -2.513900 0.382333 10 1 0 -0.039056 -1.085828 1.450669 11 6 0 -1.536691 -0.602667 -0.246744 12 1 0 -1.398571 -1.237667 -1.113015 13 1 0 -2.071933 -1.121099 0.543836 14 6 0 -1.436112 0.753780 -0.260165 15 1 0 -1.894864 1.363486 0.512980 16 1 0 -1.210357 1.329443 -1.150196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3453970 3.7852938 2.3906334 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 143.4941365127 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.001138 -0.004841 -0.020878 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111710293020 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0053 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 -0.003202392 0.005894722 0.000998590 2 6 0.004371738 -0.005714650 0.002136819 3 1 0.000069875 -0.001218847 -0.000180164 4 1 -0.001176506 0.000539960 -0.000170004 5 6 0.008379728 -0.007108370 -0.016991921 6 1 0.000551900 0.001761257 0.000918239 7 1 -0.000646946 0.003819749 0.001567579 8 6 -0.003996512 0.010268129 -0.015469851 9 1 0.001895887 -0.000474169 0.000093642 10 1 0.002376903 -0.001545507 0.000796960 11 6 -0.005890449 -0.005807388 0.013625177 12 1 0.004119758 -0.002094068 -0.000313631 13 1 0.001222888 -0.000667107 -0.002078074 14 6 -0.007638594 -0.002532503 0.016713913 15 1 -0.000417242 0.001337149 -0.001339934 16 1 -0.000020034 0.003541644 -0.000307342 ------------------------------------------------------------------- Cartesian Forces: Max 0.016991921 RMS 0.005686741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007422069 RMS 0.001712637 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.99D-03 DEPred=-1.47D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 4.0363D+00 8.9625D-01 Trust test= 1.36D+00 RLast= 2.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01243 0.01482 0.02096 0.02441 0.02593 Eigenvalues --- 0.02727 0.03386 0.03824 0.04025 0.04625 Eigenvalues --- 0.04962 0.05466 0.06695 0.08207 0.08605 Eigenvalues --- 0.09342 0.09401 0.09757 0.10441 0.11547 Eigenvalues --- 0.11996 0.12166 0.12288 0.15588 0.15629 Eigenvalues --- 0.18471 0.30907 0.31162 0.33715 0.33787 Eigenvalues --- 0.35015 0.36512 0.37156 0.37230 0.37234 Eigenvalues --- 0.37262 0.43074 0.49152 0.50674 0.71274 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.22131590D-04 EMin= 1.24307473D-02 Quartic linear search produced a step of 0.58397. Iteration 1 RMS(Cart)= 0.01809837 RMS(Int)= 0.00040751 Iteration 2 RMS(Cart)= 0.00030210 RMS(Int)= 0.00028480 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00028480 Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00003170 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00003539 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00004004 Iteration 4 RMS(Cart)= 0.00000508 RMS(Int)= 0.00004318 Iteration 5 RMS(Cart)= 0.00000286 RMS(Int)= 0.00004507 Iteration 6 RMS(Cart)= 0.00000162 RMS(Int)= 0.00004617 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71987 -0.00416 -0.01311 -0.00125 -0.01457 2.70530 R2 2.06073 -0.00004 0.00244 -0.00126 0.00118 2.06191 R3 2.56950 0.00031 0.00763 -0.00175 0.00579 2.57529 R4 2.06084 -0.00021 0.00172 -0.00156 0.00017 2.06100 R5 2.56682 0.00118 0.00725 0.00093 0.00804 2.57487 R6 2.05307 -0.00109 -0.00090 -0.00347 -0.00437 2.04870 R7 2.05132 -0.00038 0.00017 -0.00086 -0.00079 2.05054 R8 4.08920 0.00742 0.00000 0.00000 0.00000 4.08920 R9 4.46730 0.00452 0.04964 -0.03607 0.01348 4.48078 R10 4.41384 0.00276 0.04406 -0.05028 -0.00602 4.40782 R11 2.05268 -0.00135 -0.00200 -0.00386 -0.00586 2.04682 R12 2.05143 -0.00044 -0.00058 -0.00099 -0.00137 2.05006 R13 4.11970 0.00687 0.00000 0.00000 0.00000 4.11970 R14 4.48106 0.00395 0.05527 -0.04608 0.00977 4.49083 R15 4.37404 0.00307 0.05032 -0.04516 0.00528 4.37932 R16 2.04643 -0.00092 0.00043 -0.00037 0.00003 2.04647 R17 2.05301 -0.00080 -0.00022 -0.00263 -0.00285 2.05015 R18 2.57048 -0.00207 0.00300 -0.00056 0.00265 2.57312 R19 2.05272 -0.00073 -0.00035 -0.00236 -0.00271 2.05001 R20 2.04798 -0.00097 0.00077 -0.00089 -0.00001 2.04797 A1 2.02707 0.00098 0.01105 0.00767 0.01881 2.04587 A2 2.12426 0.00063 -0.00201 -0.00036 -0.00254 2.12172 A3 2.11447 -0.00158 -0.00899 -0.00562 -0.01459 2.09988 A4 2.02839 0.00080 0.01226 0.00647 0.01876 2.04715 A5 2.11888 0.00101 -0.00483 0.00347 -0.00161 2.11727 A6 2.11814 -0.00174 -0.00774 -0.00722 -0.01485 2.10329 A7 2.12256 -0.00070 -0.00415 -0.00077 -0.00540 2.11716 A8 2.17316 -0.00082 -0.00206 -0.01627 -0.01817 2.15500 A9 1.58612 0.00070 -0.01559 -0.00300 -0.01881 1.56731 A10 1.93312 0.00205 0.01072 0.02190 0.03250 1.96563 A11 1.49311 0.00021 -0.01641 0.00887 -0.00766 1.48545 A12 1.93799 -0.00251 0.01960 -0.01694 0.00214 1.94013 A13 1.17579 0.00245 -0.01912 0.02184 0.00264 1.17844 A14 2.12750 -0.00086 -0.00199 -0.00400 -0.00655 2.12095 A15 2.16596 -0.00041 -0.00496 -0.01058 -0.01536 2.15060 A16 1.62714 -0.00020 -0.02607 -0.01439 -0.04049 1.58666 A17 1.94346 0.00170 0.01340 0.01730 0.03039 1.97385 A18 1.46666 0.00085 -0.01483 0.02239 0.00734 1.47400 A19 1.89549 -0.00194 0.02446 -0.01233 0.01095 1.90643 A20 1.20802 0.00207 -0.02185 0.01969 -0.00222 1.20580 A21 1.96243 -0.00128 0.02816 -0.01369 0.01373 1.97616 A22 1.25088 -0.00036 -0.03213 0.00602 -0.02604 1.22484 A23 1.73914 0.00061 -0.00386 0.00239 -0.00117 1.73797 A24 1.94457 0.00178 0.01152 0.02249 0.03426 1.97884 A25 2.17416 -0.00124 -0.00848 -0.02235 -0.03071 2.14345 A26 2.11704 -0.00005 -0.00087 0.00533 0.00392 2.12096 A27 1.16168 0.00167 -0.02411 0.02010 -0.00426 1.15742 A28 1.76304 -0.00077 -0.01273 -0.01526 -0.02803 1.73501 A29 1.23053 0.00051 -0.02733 0.01938 -0.00806 1.22247 A30 1.97247 -0.00122 0.02322 -0.00844 0.01414 1.98661 A31 2.11938 -0.00053 -0.00254 0.00270 -0.00057 2.11881 A32 2.15700 -0.00013 -0.00475 -0.01503 -0.01993 2.13707 A33 1.95450 0.00130 0.01342 0.01836 0.03181 1.98631 A34 1.15270 0.00169 -0.02161 0.01571 -0.00586 1.14683 D1 0.01112 -0.00013 -0.00435 0.00049 -0.00401 0.00711 D2 -2.93155 -0.00031 -0.00183 -0.01368 -0.01568 -2.94723 D3 2.95553 -0.00010 -0.00505 0.00940 0.00414 2.95967 D4 0.01285 -0.00028 -0.00253 -0.00478 -0.00753 0.00533 D5 -2.97149 0.00018 0.01282 -0.00403 0.00883 -2.96266 D6 0.55089 -0.00205 -0.00418 -0.02506 -0.02902 0.52187 D7 -1.48249 0.00089 -0.01613 0.00458 -0.01144 -1.49393 D8 -0.03687 0.00051 0.01436 0.00684 0.02101 -0.01586 D9 -2.79768 -0.00172 -0.00264 -0.01420 -0.01684 -2.81452 D10 1.45212 0.00121 -0.01459 0.01544 0.00074 1.45286 D11 2.95495 -0.00004 -0.02063 0.01294 -0.00784 2.94712 D12 -0.53693 0.00185 0.00449 0.02626 0.03025 -0.50668 D13 1.47179 -0.00092 0.01316 -0.00450 0.00838 1.48016 D14 0.02249 -0.00054 -0.02020 -0.00359 -0.02374 -0.00126 D15 2.81379 0.00135 0.00491 0.00973 0.01434 2.82813 D16 -1.46068 -0.00142 0.01358 -0.02103 -0.00753 -1.46821 D17 -1.71409 0.00076 0.00225 0.00840 0.01090 -1.70319 D18 1.77279 -0.00081 -0.01048 -0.00734 -0.01789 1.75490 D19 0.14509 -0.00088 -0.00372 -0.01960 -0.02330 0.12179 D20 1.91053 0.00017 0.00105 0.02233 0.02313 1.93366 D21 -2.24956 -0.00059 -0.00212 0.02154 0.01977 -2.22979 D22 -0.32016 0.00154 0.00461 0.04740 0.05188 -0.26828 D23 2.01369 -0.00022 0.00406 0.00995 0.01372 2.02741 D24 -2.18125 -0.00054 0.00333 0.01778 0.02180 -2.15945 D25 -0.32553 0.00137 0.00408 0.04686 0.05112 -0.27440 D26 1.71523 -0.00118 -0.00780 -0.01661 -0.02499 1.69025 D27 -1.74453 0.00013 0.01247 -0.00766 0.00454 -1.73998 D28 -0.15990 0.00090 0.00957 0.01861 0.02820 -0.13170 D29 -1.87458 -0.00043 -0.00758 -0.02434 -0.03139 -1.90598 D30 2.28366 0.00042 -0.00658 -0.02162 -0.02856 2.25511 D31 0.35414 -0.00162 -0.01659 -0.04687 -0.06340 0.29074 D32 0.36558 -0.00158 -0.01636 -0.04861 -0.06498 0.30060 D33 2.21949 0.00055 -0.01950 -0.01866 -0.03886 2.18063 D34 -1.97070 0.00033 -0.02031 -0.01369 -0.03425 -2.00495 D35 -0.16755 0.00088 0.00916 0.02003 0.02924 -0.13832 D36 -1.53340 0.00107 0.03249 0.00990 0.04251 -1.49090 D37 1.93230 -0.00063 0.02513 -0.01032 0.01469 1.94699 D38 -0.02002 0.00027 0.00401 0.00402 0.00768 -0.01234 D39 -1.30753 0.00013 0.04367 -0.00991 0.03348 -1.27405 D40 2.20353 -0.00231 0.02084 -0.03428 -0.01338 2.19015 D41 -2.21854 0.00235 -0.02590 0.03683 0.01097 -2.20757 D42 2.77713 0.00221 0.01376 0.02289 0.03678 2.81391 D43 0.00501 -0.00022 -0.00906 -0.00147 -0.01009 -0.00508 D44 1.27739 0.00021 -0.03591 0.01250 -0.02354 1.25384 D45 -0.01013 0.00007 0.00375 -0.00144 0.00227 -0.00786 D46 -2.78225 -0.00237 -0.01908 -0.02580 -0.04460 -2.82685 D47 0.14887 -0.00075 -0.00330 -0.01935 -0.02282 0.12604 D48 -1.98201 0.00180 -0.00417 0.02636 0.02234 -1.95967 D49 1.49832 -0.00011 -0.02225 0.00622 -0.01612 1.48219 Item Value Threshold Converged? Maximum Force 0.005058 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.088733 0.001800 NO RMS Displacement 0.018182 0.001200 NO Predicted change in Energy=-7.646486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226367 1.882554 0.006178 2 6 0 -1.953302 3.115834 0.002225 3 1 0 -0.148884 1.938843 0.168653 4 1 0 -1.383121 4.032923 0.154964 5 6 0 -1.864219 0.678577 0.033960 6 1 0 -1.319603 -0.243676 0.201803 7 1 0 -2.845602 0.511134 -0.397653 8 6 0 -3.315395 3.135012 0.032347 9 1 0 -3.865074 4.051596 0.208120 10 1 0 -3.930246 2.342829 -0.381526 11 6 0 -3.646251 2.062549 1.901299 12 1 0 -3.303160 2.959267 2.402252 13 1 0 -4.704202 2.081250 1.661747 14 6 0 -2.936548 0.900492 1.900340 15 1 0 -3.406820 -0.048772 1.666729 16 1 0 -1.979255 0.803456 2.399001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431583 0.000000 3 H 1.091117 2.160771 0.000000 4 H 2.161202 1.090637 2.430781 0.000000 5 C 1.362787 2.439091 2.132789 3.390831 0.000000 6 H 2.137245 3.424575 2.476908 4.277327 1.084125 7 H 2.160045 2.782186 3.103441 3.853211 1.085099 8 C 2.435852 1.362561 3.387653 2.134236 2.853067 9 H 3.421739 2.138437 4.274968 2.482593 3.925686 10 H 2.770041 2.157106 3.842473 3.103560 2.685299 11 C 3.078915 2.753537 3.904989 3.471860 2.928818 12 H 3.348664 2.758035 3.997460 3.144772 3.588998 13 H 3.856907 3.375178 4.795888 4.136303 3.561276 14 C 2.734413 3.078531 3.442091 3.907889 2.163911 15 H 3.352883 3.859794 4.099877 4.800106 2.361056 16 H 2.730731 3.330511 3.100615 3.977504 2.371128 6 7 8 9 10 6 H 0.000000 7 H 1.804927 0.000000 8 C 3.927777 2.700063 0.000000 9 H 4.992877 3.733785 1.083129 0.000000 10 H 3.720986 2.128806 1.084844 1.808816 0.000000 11 C 3.690562 2.886712 2.180052 2.621268 2.317434 12 H 4.362948 3.747290 2.376444 2.514586 2.919358 13 H 4.358008 3.187599 2.386241 2.588326 2.200545 14 C 2.609341 2.332519 2.937006 3.695298 2.876575 15 H 2.557434 2.211365 3.579950 4.376134 3.192034 16 H 2.521766 2.942326 3.580849 4.348182 3.729258 11 12 13 14 15 11 C 0.000000 12 H 1.082944 0.000000 13 H 1.084895 1.811679 0.000000 14 C 1.361637 2.150552 2.139092 0.000000 15 H 2.137762 3.098393 2.494036 1.084818 0.000000 16 H 2.147533 2.529873 3.098651 1.083739 1.816715 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 1.238061 0.744733 -0.282489 2 6 0 1.279450 -0.686250 -0.284035 3 1 0 1.795286 1.260992 -1.065760 4 1 0 1.870488 -1.168625 -1.063444 5 6 0 0.369326 1.432435 0.510957 6 1 0 0.223802 2.500314 0.393552 7 1 0 0.015045 1.065729 1.468793 8 6 0 0.445421 -1.419611 0.505362 9 1 0 0.345673 -2.491062 0.382021 10 1 0 0.058150 -1.062588 1.453751 11 6 0 -1.473742 -0.712923 -0.249641 12 1 0 -1.270597 -1.303246 -1.134524 13 1 0 -1.936390 -1.281385 0.550238 14 6 0 -1.494564 0.648517 -0.259691 15 1 0 -1.981362 1.212157 0.529085 16 1 0 -1.303807 1.226314 -1.156493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3507173 3.8085943 2.4133725 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 143.7296452191 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999250 -0.001678 -0.001089 -0.038673 Ang= -4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110834784383 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0053 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 0.000075155 -0.000662717 0.000266137 2 6 -0.001286068 -0.000016710 0.000700583 3 1 -0.000242763 0.000284014 -0.000137295 4 1 0.000080059 -0.000236424 -0.000054561 5 6 0.008950214 -0.002840443 -0.015180995 6 1 -0.000053751 0.000482167 -0.000272130 7 1 -0.000139641 0.001512019 0.000855755 8 6 0.002167372 0.008280604 -0.013618501 9 1 0.000281495 -0.000097209 -0.000821114 10 1 0.000763968 -0.000265443 0.000130983 11 6 -0.004002617 -0.007100808 0.013526880 12 1 0.001377762 -0.001040804 0.000054419 13 1 0.000708641 -0.000271810 0.000063916 14 6 -0.008148576 0.000375890 0.013804799 15 1 0.000137704 0.000457139 0.000402251 16 1 -0.000668954 0.001140536 0.000278875 ------------------------------------------------------------------- Cartesian Forces: Max 0.015180995 RMS 0.004781355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008073263 RMS 0.001605189 Search for a local minimum. Step number 7 out of a maximum of 100 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 5 6 7 DE= -8.76D-04 DEPred=-7.65D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 4.0363D+00 6.5672D-01 Trust test= 1.14D+00 RLast= 2.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01265 0.01440 0.01847 0.02435 0.02581 Eigenvalues --- 0.02722 0.03440 0.03783 0.03920 0.04553 Eigenvalues --- 0.04890 0.05723 0.06621 0.08010 0.08593 Eigenvalues --- 0.09363 0.09403 0.09768 0.10414 0.11606 Eigenvalues --- 0.12038 0.12207 0.12370 0.15668 0.15915 Eigenvalues --- 0.18581 0.30917 0.31168 0.33718 0.33811 Eigenvalues --- 0.35103 0.36585 0.37038 0.37230 0.37234 Eigenvalues --- 0.37281 0.43215 0.49284 0.51338 0.71062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.98453984D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24458 -0.24458 Iteration 1 RMS(Cart)= 0.00656982 RMS(Int)= 0.00009275 Iteration 2 RMS(Cart)= 0.00004967 RMS(Int)= 0.00007765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007765 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00001114 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00001258 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001353 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70530 0.00071 -0.00356 0.00307 -0.00054 2.70476 R2 2.06191 -0.00025 0.00029 -0.00072 -0.00043 2.06148 R3 2.57529 -0.00027 0.00142 -0.00076 0.00065 2.57594 R4 2.06100 -0.00016 0.00004 -0.00035 -0.00030 2.06070 R5 2.57487 -0.00062 0.00197 -0.00194 -0.00001 2.57485 R6 2.04870 -0.00048 -0.00107 -0.00092 -0.00199 2.04671 R7 2.05054 0.00011 -0.00019 -0.00019 -0.00037 2.05017 R8 4.08920 0.00807 0.00000 0.00000 0.00000 4.08920 R9 4.48078 0.00433 0.00330 -0.00716 -0.00388 4.47690 R10 4.40782 0.00309 -0.00147 -0.01503 -0.01643 4.39139 R11 2.04682 -0.00036 -0.00143 -0.00040 -0.00183 2.04498 R12 2.05006 0.00009 -0.00034 -0.00054 -0.00081 2.04925 R13 4.11970 0.00762 0.00000 0.00000 0.00000 4.11970 R14 4.49083 0.00413 0.00239 -0.01007 -0.00754 4.48329 R15 4.37932 0.00333 0.00129 -0.01069 -0.00933 4.36998 R16 2.04647 -0.00053 0.00001 -0.00060 -0.00059 2.04588 R17 2.05015 -0.00071 -0.00070 -0.00178 -0.00248 2.04767 R18 2.57312 -0.00140 0.00065 -0.00041 0.00029 2.57341 R19 2.05001 -0.00055 -0.00066 -0.00132 -0.00198 2.04803 R20 2.04797 -0.00066 0.00000 -0.00110 -0.00106 2.04691 A1 2.04587 -0.00039 0.00460 -0.00210 0.00249 2.04837 A2 2.12172 0.00023 -0.00062 -0.00234 -0.00296 2.11877 A3 2.09988 0.00018 -0.00357 0.00507 0.00148 2.10136 A4 2.04715 -0.00056 0.00459 -0.00251 0.00208 2.04923 A5 2.11727 0.00080 -0.00039 0.00024 -0.00020 2.11706 A6 2.10329 -0.00018 -0.00363 0.00308 -0.00055 2.10274 A7 2.11716 0.00016 -0.00132 0.00292 0.00152 2.11868 A8 2.15500 -0.00047 -0.00444 -0.00509 -0.00952 2.14548 A9 1.56731 0.00121 -0.00460 -0.00091 -0.00563 1.56168 A10 1.96563 0.00060 0.00795 0.00274 0.01065 1.97627 A11 1.48545 0.00069 -0.00187 0.00660 0.00476 1.49021 A12 1.94013 -0.00280 0.00052 -0.00595 -0.00566 1.93447 A13 1.17844 0.00261 0.00065 0.00653 0.00715 1.18558 A14 2.12095 0.00001 -0.00160 0.00090 -0.00072 2.12022 A15 2.15060 -0.00019 -0.00376 -0.00164 -0.00542 2.14518 A16 1.58666 0.00086 -0.00990 -0.00251 -0.01248 1.57417 A17 1.97385 0.00035 0.00743 -0.00037 0.00702 1.98087 A18 1.47400 0.00093 0.00180 0.01061 0.01241 1.48642 A19 1.90643 -0.00237 0.00268 -0.00329 -0.00096 1.90547 A20 1.20580 0.00229 -0.00054 0.00469 0.00411 1.20991 A21 1.97616 -0.00173 0.00336 -0.00301 0.00005 1.97622 A22 1.22484 0.00055 -0.00637 0.00703 0.00072 1.22555 A23 1.73797 0.00031 -0.00029 -0.00248 -0.00273 1.73524 A24 1.97884 0.00029 0.00838 0.00355 0.01189 1.99073 A25 2.14345 -0.00009 -0.00751 -0.00477 -0.01224 2.13122 A26 2.12096 0.00013 0.00096 0.00179 0.00268 2.12363 A27 1.15742 0.00195 -0.00104 0.00441 0.00330 1.16072 A28 1.73501 0.00003 -0.00686 -0.00299 -0.00989 1.72512 A29 1.22247 0.00089 -0.00197 0.00958 0.00764 1.23011 A30 1.98661 -0.00178 0.00346 -0.00075 0.00242 1.98902 A31 2.11881 0.00017 -0.00014 0.00260 0.00239 2.12119 A32 2.13707 0.00019 -0.00488 -0.00378 -0.00871 2.12836 A33 1.98631 -0.00004 0.00778 0.00034 0.00808 1.99439 A34 1.14683 0.00208 -0.00143 0.00314 0.00172 1.14855 D1 0.00711 -0.00001 -0.00098 -0.00011 -0.00112 0.00599 D2 -2.94723 -0.00029 -0.00383 -0.00528 -0.00918 -2.95641 D3 2.95967 0.00017 0.00101 0.00422 0.00523 2.96490 D4 0.00533 -0.00010 -0.00184 -0.00094 -0.00283 0.00249 D5 -2.96266 -0.00028 0.00216 -0.00532 -0.00319 -2.96584 D6 0.52187 -0.00147 -0.00710 -0.00795 -0.01502 0.50685 D7 -1.49393 0.00126 -0.00280 0.00167 -0.00115 -1.49508 D8 -0.01586 -0.00015 0.00514 -0.00165 0.00344 -0.01243 D9 -2.81452 -0.00134 -0.00412 -0.00428 -0.00840 -2.82292 D10 1.45286 0.00139 0.00018 0.00534 0.00547 1.45834 D11 2.94712 0.00055 -0.00192 0.01102 0.00911 2.95622 D12 -0.50668 0.00130 0.00740 0.00652 0.01385 -0.49283 D13 1.48016 -0.00107 0.00205 0.00015 0.00217 1.48233 D14 -0.00126 0.00031 -0.00581 0.00630 0.00052 -0.00074 D15 2.82813 0.00105 0.00351 0.00180 0.00526 2.83339 D16 -1.46821 -0.00131 -0.00184 -0.00457 -0.00642 -1.47463 D17 -1.70319 0.00047 0.00267 0.00288 0.00548 -1.69771 D18 1.75490 -0.00057 -0.00438 0.00026 -0.00424 1.75066 D19 0.12179 -0.00038 -0.00570 -0.00591 -0.01163 0.11016 D20 1.93366 -0.00018 0.00566 0.00597 0.01164 1.94530 D21 -2.22979 -0.00019 0.00484 0.00863 0.01346 -2.21633 D22 -0.26828 0.00054 0.01269 0.01371 0.02631 -0.24197 D23 2.02741 -0.00041 0.00336 0.00590 0.00926 2.03668 D24 -2.15945 -0.00026 0.00533 0.00946 0.01480 -2.14465 D25 -0.27440 0.00043 0.01250 0.01333 0.02593 -0.24847 D26 1.69025 -0.00042 -0.00611 -0.00188 -0.00801 1.68224 D27 -1.73998 0.00023 0.00111 -0.00581 -0.00466 -1.74464 D28 -0.13170 0.00038 0.00690 0.00478 0.01177 -0.11993 D29 -1.90598 -0.00006 -0.00768 -0.00768 -0.01538 -1.92136 D30 2.25511 0.00005 -0.00698 -0.00841 -0.01536 2.23975 D31 0.29074 -0.00054 -0.01551 -0.01147 -0.02697 0.26377 D32 0.30060 -0.00049 -0.01589 -0.01183 -0.02774 0.27286 D33 2.18063 0.00044 -0.00950 -0.00479 -0.01427 2.16636 D34 -2.00495 0.00047 -0.00838 -0.00220 -0.01057 -2.01551 D35 -0.13832 0.00034 0.00715 0.00505 0.01232 -0.12600 D36 -1.49090 0.00021 0.01040 -0.00315 0.00740 -1.48349 D37 1.94699 -0.00099 0.00359 -0.00564 -0.00193 1.94506 D38 -0.01234 0.00018 0.00188 0.00065 0.00243 -0.00991 D39 -1.27405 -0.00088 0.00819 -0.00876 -0.00061 -1.27466 D40 2.19015 -0.00208 -0.00327 -0.00562 -0.00883 2.18132 D41 -2.20757 0.00233 0.00268 0.01024 0.01288 -2.19469 D42 2.81391 0.00127 0.00899 0.00084 0.00983 2.82374 D43 -0.00508 0.00007 -0.00247 0.00397 0.00161 -0.00347 D44 1.25384 0.00100 -0.00576 0.00740 0.00161 1.25545 D45 -0.00786 -0.00006 0.00055 -0.00200 -0.00144 -0.00930 D46 -2.82685 -0.00126 -0.01091 0.00113 -0.00966 -2.83651 D47 0.12604 -0.00029 -0.00558 -0.00565 -0.01138 0.11466 D48 -1.95967 0.00124 0.00546 0.00276 0.00816 -1.95151 D49 1.48219 0.00009 -0.00394 0.00522 0.00119 1.48339 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.033265 0.001800 NO RMS Displacement 0.006582 0.001200 NO Predicted change in Energy=-8.417044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226057 1.883593 0.011027 2 6 0 -1.954438 3.115687 0.007875 3 1 0 -0.148299 1.938683 0.170525 4 1 0 -1.387198 4.034624 0.159304 5 6 0 -1.866140 0.680312 0.034072 6 1 0 -1.325072 -0.243463 0.198190 7 1 0 -2.852397 0.528737 -0.391762 8 6 0 -3.316695 3.132706 0.030712 9 1 0 -3.867659 4.048838 0.198664 10 1 0 -3.922878 2.332723 -0.379806 11 6 0 -3.646365 2.060238 1.899872 12 1 0 -3.287303 2.952912 2.396161 13 1 0 -4.702527 2.083332 1.658748 14 6 0 -2.938436 0.896921 1.901094 15 1 0 -3.407292 -0.052191 1.668891 16 1 0 -1.979292 0.810216 2.396873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431295 0.000000 3 H 1.090888 2.161928 0.000000 4 H 2.162149 1.090475 2.434742 0.000000 5 C 1.363130 2.437116 2.133798 3.390646 0.000000 6 H 2.137569 3.422895 2.479379 4.278715 1.083074 7 H 2.154728 2.767372 3.101009 3.839495 1.084902 8 C 2.435454 1.362555 3.388800 2.133764 2.849273 9 H 3.420754 2.137191 4.276352 2.480814 3.921752 10 H 2.761759 2.153622 3.834785 3.101093 2.670567 11 C 3.075196 2.748862 3.904085 3.468661 2.924826 12 H 3.328820 2.739879 3.979379 3.127943 3.572657 13 H 3.852366 3.367957 4.793404 4.128835 3.557124 14 C 2.734614 3.078223 3.444561 3.909649 2.163910 15 H 3.354632 3.860727 4.102403 4.802259 2.363121 16 H 2.722455 3.320109 3.095577 3.969143 2.369073 6 7 8 9 10 6 H 0.000000 7 H 1.810264 0.000000 8 C 3.923407 2.678565 0.000000 9 H 4.988847 3.710859 1.082159 0.000000 10 H 3.703972 2.097722 1.084415 1.811830 0.000000 11 C 3.686619 2.868356 2.180052 2.626330 2.312496 12 H 4.347211 3.719985 2.372454 2.523264 2.914548 13 H 4.353666 3.169281 2.381642 2.586903 2.196760 14 C 2.608313 2.323822 2.939411 3.700852 2.869348 15 H 2.556401 2.211714 3.582653 4.380861 3.186032 16 H 2.524371 2.935647 3.575097 4.345886 3.715575 11 12 13 14 15 11 C 0.000000 12 H 1.082634 0.000000 13 H 1.083583 1.817363 0.000000 14 C 1.361790 2.143339 2.139701 0.000000 15 H 2.138425 3.094182 2.497638 1.083770 0.000000 16 H 2.142125 2.510386 3.095426 1.083176 1.820133 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 1.222784 0.767211 -0.283636 2 6 0 1.289104 -0.662544 -0.286278 3 1 0 1.773152 1.296117 -1.062988 4 1 0 1.890152 -1.135812 -1.063385 5 6 0 0.342389 1.435793 0.513876 6 1 0 0.176923 2.500394 0.402989 7 1 0 -0.006908 1.045073 1.463793 8 6 0 0.471908 -1.410525 0.506986 9 1 0 0.396957 -2.483578 0.388625 10 1 0 0.076263 -1.050957 1.450454 11 6 0 -1.458486 -0.738294 -0.250847 12 1 0 -1.231896 -1.311385 -1.140971 13 1 0 -1.907657 -1.319091 0.546066 14 6 0 -1.507893 0.622574 -0.259196 15 1 0 -2.006426 1.176525 0.527671 16 1 0 -1.319401 1.197420 -1.157691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3573831 3.8119629 2.4185467 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 143.8089052690 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000559 0.000259 -0.009234 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110726954114 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0053 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 0.000484106 -0.001384540 0.000083489 2 6 -0.001257742 0.000771304 0.000123136 3 1 -0.000269792 0.000336587 -0.000039641 4 1 0.000236486 -0.000264677 0.000069911 5 6 0.009123587 -0.001516805 -0.014967957 6 1 -0.000140119 0.000116787 -0.000446826 7 1 -0.000162932 0.000462650 0.000402448 8 6 0.003150757 0.008047047 -0.013767587 9 1 -0.000179708 -0.000001914 -0.000665531 10 1 0.000061486 -0.000087378 -0.000199270 11 6 -0.003054462 -0.007627503 0.013782839 12 1 0.000395327 -0.000356468 0.000385101 13 1 0.000260112 -0.000063650 0.000399583 14 6 -0.008401779 0.001228962 0.013717816 15 1 0.000154759 0.000077581 0.000527944 16 1 -0.000400086 0.000262018 0.000594547 ------------------------------------------------------------------- Cartesian Forces: Max 0.014967957 RMS 0.004784845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008321266 RMS 0.001643080 Search for a local minimum. Step number 8 out of a maximum of 100 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 5 6 7 8 DE= -1.08D-04 DEPred=-8.42D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 4.0363D+00 2.7173D-01 Trust test= 1.28D+00 RLast= 9.06D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01111 0.01412 0.01640 0.02435 0.02595 Eigenvalues --- 0.02722 0.03486 0.03713 0.03804 0.04534 Eigenvalues --- 0.04874 0.05500 0.06584 0.07947 0.08634 Eigenvalues --- 0.09408 0.09621 0.10006 0.10648 0.11612 Eigenvalues --- 0.12049 0.12214 0.12331 0.15691 0.15965 Eigenvalues --- 0.18556 0.30939 0.31204 0.33722 0.33785 Eigenvalues --- 0.35134 0.36562 0.36887 0.37232 0.37237 Eigenvalues --- 0.37273 0.43426 0.49295 0.51445 0.70605 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.01698820D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80658 -0.96628 0.15971 Iteration 1 RMS(Cart)= 0.00511334 RMS(Int)= 0.00003757 Iteration 2 RMS(Cart)= 0.00002537 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002951 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70476 0.00146 0.00189 0.00008 0.00198 2.70673 R2 2.06148 -0.00026 -0.00054 -0.00068 -0.00122 2.06026 R3 2.57594 -0.00019 -0.00040 -0.00081 -0.00121 2.57474 R4 2.06070 -0.00009 -0.00027 -0.00012 -0.00040 2.06030 R5 2.57485 -0.00014 -0.00129 0.00013 -0.00116 2.57370 R6 2.04671 -0.00024 -0.00091 -0.00052 -0.00143 2.04529 R7 2.05017 0.00043 -0.00018 0.00047 0.00032 2.05049 R8 4.08920 0.00832 0.00000 0.00000 0.00000 4.08920 R9 4.47690 0.00442 -0.00529 0.00968 0.00443 4.48133 R10 4.39139 0.00338 -0.01229 0.00365 -0.00867 4.38271 R11 2.04498 -0.00001 -0.00054 0.00011 -0.00043 2.04455 R12 2.04925 0.00046 -0.00044 0.00044 -0.00003 2.04922 R13 4.11970 0.00794 0.00000 0.00000 0.00001 4.11971 R14 4.48329 0.00429 -0.00764 0.00989 0.00218 4.48547 R15 4.36998 0.00357 -0.00837 0.00802 -0.00034 4.36964 R16 2.04588 -0.00019 -0.00048 0.00016 -0.00030 2.04559 R17 2.04767 -0.00034 -0.00154 -0.00035 -0.00190 2.04578 R18 2.57341 -0.00090 -0.00019 0.00086 0.00066 2.57407 R19 2.04803 -0.00025 -0.00116 -0.00025 -0.00141 2.04662 R20 2.04691 -0.00025 -0.00086 0.00026 -0.00061 2.04629 A1 2.04837 -0.00048 -0.00099 0.00004 -0.00096 2.04741 A2 2.11877 0.00030 -0.00198 -0.00113 -0.00311 2.11565 A3 2.10136 0.00020 0.00353 0.00121 0.00475 2.10611 A4 2.04923 -0.00061 -0.00132 -0.00054 -0.00186 2.04737 A5 2.11706 0.00059 0.00009 -0.00103 -0.00095 2.11611 A6 2.10274 0.00005 0.00193 0.00147 0.00339 2.10613 A7 2.11868 0.00029 0.00209 0.00027 0.00240 2.12108 A8 2.14548 -0.00024 -0.00478 -0.00029 -0.00508 2.14039 A9 1.56168 0.00132 -0.00153 -0.00172 -0.00326 1.55842 A10 1.97627 0.00019 0.00340 -0.00024 0.00318 1.97945 A11 1.49021 0.00069 0.00507 0.00188 0.00696 1.49717 A12 1.93447 -0.00279 -0.00490 0.00100 -0.00389 1.93058 A13 1.18558 0.00259 0.00534 -0.00160 0.00375 1.18933 A14 2.12022 0.00030 0.00046 0.00126 0.00177 2.12199 A15 2.14518 -0.00016 -0.00192 -0.00026 -0.00217 2.14301 A16 1.57417 0.00116 -0.00360 -0.00434 -0.00794 1.56624 A17 1.98087 0.00003 0.00081 -0.00132 -0.00049 1.98038 A18 1.48642 0.00073 0.00884 0.00253 0.01140 1.49782 A19 1.90547 -0.00246 -0.00252 0.00359 0.00118 1.90665 A20 1.20991 0.00232 0.00367 -0.00351 0.00016 1.21006 A21 1.97622 -0.00186 -0.00215 0.00506 0.00295 1.97917 A22 1.22555 0.00072 0.00474 -0.00034 0.00440 1.22995 A23 1.73524 0.00021 -0.00201 -0.00195 -0.00404 1.73120 A24 1.99073 -0.00019 0.00412 -0.00016 0.00398 1.99471 A25 2.13122 0.00030 -0.00497 -0.00070 -0.00570 2.12551 A26 2.12363 0.00019 0.00153 0.00010 0.00168 2.12531 A27 1.16072 0.00202 0.00335 -0.00431 -0.00094 1.15979 A28 1.72512 0.00021 -0.00350 -0.00162 -0.00511 1.72001 A29 1.23011 0.00087 0.00745 0.00067 0.00812 1.23823 A30 1.98902 -0.00195 -0.00031 0.00494 0.00469 1.99372 A31 2.12119 0.00031 0.00202 0.00058 0.00267 2.12386 A32 2.12836 0.00035 -0.00384 -0.00091 -0.00473 2.12363 A33 1.99439 -0.00037 0.00144 -0.00077 0.00068 1.99507 A34 1.14855 0.00215 0.00232 -0.00422 -0.00191 1.14663 D1 0.00599 -0.00001 -0.00026 -0.00174 -0.00199 0.00401 D2 -2.95641 -0.00020 -0.00490 -0.00120 -0.00605 -2.96246 D3 2.96490 0.00016 0.00356 -0.00083 0.00272 2.96762 D4 0.00249 -0.00003 -0.00108 -0.00029 -0.00134 0.00115 D5 -2.96584 -0.00038 -0.00398 -0.00365 -0.00763 -2.97348 D6 0.50685 -0.00134 -0.00748 -0.00261 -0.01010 0.49674 D7 -1.49508 0.00121 0.00090 -0.00252 -0.00163 -1.49672 D8 -0.01243 -0.00028 -0.00058 -0.00284 -0.00340 -0.01582 D9 -2.82292 -0.00123 -0.00408 -0.00180 -0.00586 -2.82878 D10 1.45834 0.00132 0.00430 -0.00171 0.00261 1.46094 D11 2.95622 0.00052 0.00860 0.00278 0.01137 2.96759 D12 -0.49283 0.00120 0.00634 0.00129 0.00770 -0.48514 D13 1.48233 -0.00103 0.00041 0.00255 0.00297 1.48530 D14 -0.00074 0.00038 0.00421 0.00355 0.00773 0.00699 D15 2.83339 0.00106 0.00195 0.00206 0.00405 2.83745 D16 -1.47463 -0.00117 -0.00398 0.00332 -0.00067 -1.47530 D17 -1.69771 0.00035 0.00268 0.00123 0.00385 -1.69386 D18 1.75066 -0.00055 -0.00057 0.00211 0.00155 1.75220 D19 0.11016 -0.00016 -0.00566 -0.00043 -0.00608 0.10408 D20 1.94530 -0.00026 0.00570 -0.00037 0.00533 1.95063 D21 -2.21633 -0.00014 0.00770 -0.00005 0.00764 -2.20869 D22 -0.24197 0.00012 0.01294 0.00048 0.01338 -0.22859 D23 2.03668 -0.00053 0.00528 0.00063 0.00594 2.04262 D24 -2.14465 -0.00030 0.00846 0.00175 0.01015 -2.13451 D25 -0.24847 0.00004 0.01275 0.00001 0.01275 -0.23571 D26 1.68224 -0.00025 -0.00247 -0.00138 -0.00383 1.67841 D27 -1.74464 0.00042 -0.00448 -0.00236 -0.00684 -1.75148 D28 -0.11993 0.00016 0.00499 0.00169 0.00667 -0.11327 D29 -1.92136 0.00017 -0.00739 -0.00192 -0.00934 -1.93069 D30 2.23975 0.00002 -0.00783 -0.00349 -0.01129 2.22846 D31 0.26377 -0.00012 -0.01163 -0.00317 -0.01478 0.24899 D32 0.27286 -0.00007 -0.01200 -0.00307 -0.01506 0.25780 D33 2.16636 0.00040 -0.00530 -0.00455 -0.00984 2.15651 D34 -2.01551 0.00052 -0.00305 -0.00382 -0.00687 -2.02238 D35 -0.12600 0.00013 0.00527 0.00157 0.00683 -0.11917 D36 -1.48349 0.00004 -0.00082 0.00017 -0.00068 -1.48417 D37 1.94506 -0.00110 -0.00391 0.00298 -0.00092 1.94414 D38 -0.00991 0.00013 0.00074 0.00136 0.00214 -0.00776 D39 -1.27466 -0.00101 -0.00584 0.00156 -0.00426 -1.27892 D40 2.18132 -0.00207 -0.00499 0.00598 0.00098 2.18230 D41 -2.19469 0.00227 0.00864 -0.00327 0.00536 -2.18933 D42 2.82374 0.00113 0.00206 -0.00308 -0.00104 2.82270 D43 -0.00347 0.00007 0.00291 0.00135 0.00420 0.00073 D44 1.25545 0.00110 0.00506 -0.00021 0.00487 1.26032 D45 -0.00930 -0.00004 -0.00152 -0.00001 -0.00153 -0.01083 D46 -2.83651 -0.00110 -0.00067 0.00442 0.00370 -2.83280 D47 0.11466 -0.00010 -0.00553 -0.00008 -0.00563 0.10904 D48 -1.95151 0.00115 0.00301 -0.00166 0.00130 -1.95021 D49 1.48339 0.00006 0.00354 0.00223 0.00576 1.48914 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.023019 0.001800 NO RMS Displacement 0.005122 0.001200 NO Predicted change in Energy=-2.533289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224907 1.883661 0.014659 2 6 0 -1.955266 3.115802 0.011864 3 1 0 -0.147786 1.941051 0.173220 4 1 0 -1.387637 4.034025 0.164649 5 6 0 -1.867080 0.682138 0.033032 6 1 0 -1.329948 -0.244347 0.189653 7 1 0 -2.856351 0.540839 -0.389763 8 6 0 -3.317029 3.129854 0.028811 9 1 0 -3.872308 4.044938 0.186483 10 1 0 -3.917705 2.325402 -0.381033 11 6 0 -3.645443 2.060246 1.899837 12 1 0 -3.278605 2.950032 2.395286 13 1 0 -4.701256 2.086229 1.662012 14 6 0 -2.938903 0.895674 1.900678 15 1 0 -3.407117 -0.053976 1.672905 16 1 0 -1.980705 0.812300 2.398146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432341 0.000000 3 H 1.090241 2.161726 0.000000 4 H 2.161722 1.090266 2.432662 0.000000 5 C 1.362492 2.435353 2.135531 3.388560 0.000000 6 H 2.137773 3.422460 2.484702 4.278834 1.082319 7 H 2.151357 2.757479 3.100624 3.829732 1.085070 8 C 2.435194 1.361942 3.387951 2.135072 2.844940 9 H 3.421896 2.137484 4.277684 2.484791 3.918279 10 H 2.757330 2.151805 3.829779 3.101355 2.660231 11 C 3.073121 2.745058 3.902438 3.464732 2.923477 12 H 3.319971 2.731192 3.969591 3.118740 3.565949 13 H 3.852247 3.365037 4.792877 4.125054 3.557752 14 C 2.733307 3.076382 3.444889 3.907617 2.163909 15 H 3.356525 3.861920 4.105171 4.802592 2.367015 16 H 2.720304 3.316792 3.095798 3.964814 2.371416 6 7 8 9 10 6 H 0.000000 7 H 1.811669 0.000000 8 C 3.919131 2.662785 0.000000 9 H 4.986137 3.693634 1.081930 0.000000 10 H 3.691311 2.076346 1.084401 1.811336 0.000000 11 C 3.687465 2.858939 2.180058 2.631739 2.312316 12 H 4.343517 3.706616 2.373608 2.535767 2.916600 13 H 4.354898 3.162543 2.381718 2.588606 2.201179 14 C 2.610745 2.319233 2.939120 3.705074 2.865027 15 H 2.559474 2.216246 3.584402 4.384855 3.184463 16 H 2.533265 2.934771 3.573592 4.349662 3.710159 11 12 13 14 15 11 C 0.000000 12 H 1.082478 0.000000 13 H 1.082579 1.818731 0.000000 14 C 1.362141 2.140192 2.140156 0.000000 15 H 2.139681 3.092316 2.501078 1.083024 0.000000 16 H 2.139400 2.500890 3.092924 1.082852 1.819632 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 1.218587 0.772279 -0.285950 2 6 0 1.288845 -0.658336 -0.288690 3 1 0 1.768335 1.301543 -1.064591 4 1 0 1.890799 -1.128033 -1.066967 5 6 0 0.338282 1.434536 0.515837 6 1 0 0.170660 2.498972 0.414377 7 1 0 -0.009463 1.031473 1.461348 8 6 0 0.477487 -1.406988 0.508871 9 1 0 0.410752 -2.481361 0.400053 10 1 0 0.081296 -1.042859 1.450342 11 6 0 -1.454654 -0.743208 -0.251971 12 1 0 -1.221746 -1.308155 -1.145473 13 1 0 -1.902726 -1.328589 0.540833 14 6 0 -1.510206 0.617787 -0.257802 15 1 0 -2.013880 1.169974 0.525998 16 1 0 -1.324074 1.190611 -1.157689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611464 3.8134858 2.4227216 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 143.8501744125 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000274 -0.000164 -0.001803 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110683297448 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0053 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 0.000365888 -0.000378786 -0.000068806 2 6 -0.000320233 0.000492498 -0.000070858 3 1 -0.000082506 0.000095554 0.000038105 4 1 0.000053749 -0.000101754 0.000087538 5 6 0.008863121 -0.001583283 -0.014958139 6 1 -0.000078349 -0.000096109 -0.000281581 7 1 -0.000190920 -0.000042203 0.000213810 8 6 0.002897383 0.008211815 -0.014063222 9 1 -0.000170819 0.000000669 -0.000312858 10 1 -0.000181763 -0.000124012 -0.000247123 11 6 -0.002480026 -0.008122675 0.013994340 12 1 0.000057627 0.000013599 0.000398296 13 1 -0.000070854 0.000036815 0.000278787 14 6 -0.008666438 0.001704758 0.014232368 15 1 0.000049626 -0.000072722 0.000260696 16 1 -0.000045486 -0.000034164 0.000498646 ------------------------------------------------------------------- Cartesian Forces: Max 0.014958139 RMS 0.004848998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008397235 RMS 0.001656764 Search for a local minimum. Step number 9 out of a maximum of 100 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 5 6 7 8 9 DE= -4.37D-05 DEPred=-2.53D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-02 DXNew= 4.0363D+00 1.6535D-01 Trust test= 1.72D+00 RLast= 5.51D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01115 0.01376 0.01531 0.02435 0.02625 Eigenvalues --- 0.02724 0.03184 0.03508 0.03777 0.04396 Eigenvalues --- 0.04542 0.04883 0.06582 0.07905 0.08623 Eigenvalues --- 0.09339 0.09468 0.09974 0.10464 0.11608 Eigenvalues --- 0.12048 0.12135 0.12358 0.15461 0.15707 Eigenvalues --- 0.18579 0.30927 0.31218 0.33675 0.33755 Eigenvalues --- 0.35149 0.36484 0.37194 0.37230 0.37234 Eigenvalues --- 0.37666 0.43177 0.49285 0.50344 0.71735 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.24925484D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01325 -1.48969 0.52319 -0.04675 Iteration 1 RMS(Cart)= 0.00364448 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70673 0.00133 0.00158 0.00010 0.00169 2.70842 R2 2.06026 -0.00007 -0.00098 0.00025 -0.00073 2.05953 R3 2.57474 0.00053 -0.00126 0.00127 0.00001 2.57474 R4 2.06030 -0.00005 -0.00025 -0.00014 -0.00039 2.05991 R5 2.57370 0.00046 -0.00079 0.00012 -0.00066 2.57304 R6 2.04529 0.00000 -0.00070 0.00031 -0.00039 2.04489 R7 2.05049 0.00056 0.00046 0.00044 0.00089 2.05138 R8 4.08920 0.00840 0.00000 0.00000 0.00000 4.08920 R9 4.48133 0.00439 0.00697 0.00115 0.00811 4.48944 R10 4.38271 0.00348 -0.00124 -0.00194 -0.00318 4.37953 R11 2.04455 0.00004 0.00016 -0.00012 0.00004 2.04460 R12 2.04922 0.00068 0.00030 0.00063 0.00093 2.05015 R13 4.11971 0.00809 0.00001 0.00000 0.00000 4.11971 R14 4.48547 0.00426 0.00626 0.00118 0.00745 4.49292 R15 4.36964 0.00360 0.00435 0.00056 0.00490 4.37454 R16 2.04559 0.00003 -0.00002 0.00037 0.00035 2.04593 R17 2.04578 0.00001 -0.00087 0.00037 -0.00050 2.04527 R18 2.57407 -0.00087 0.00066 -0.00035 0.00030 2.57437 R19 2.04662 -0.00001 -0.00061 0.00013 -0.00048 2.04614 R20 2.04629 0.00002 -0.00012 0.00060 0.00049 2.04678 A1 2.04741 -0.00028 -0.00128 0.00041 -0.00086 2.04654 A2 2.11565 0.00039 -0.00186 0.00012 -0.00175 2.11390 A3 2.10611 -0.00010 0.00342 -0.00066 0.00277 2.10888 A4 2.04737 -0.00032 -0.00200 0.00093 -0.00106 2.04631 A5 2.11611 0.00048 -0.00094 -0.00037 -0.00130 2.11481 A6 2.10613 -0.00014 0.00301 -0.00065 0.00237 2.10850 A7 2.12108 0.00031 0.00146 0.00041 0.00186 2.12294 A8 2.14039 -0.00016 -0.00147 0.00047 -0.00100 2.13939 A9 1.55842 0.00133 -0.00150 0.00030 -0.00119 1.55724 A10 1.97945 0.00010 -0.00033 -0.00086 -0.00119 1.97826 A11 1.49717 0.00060 0.00443 0.00084 0.00525 1.50242 A12 1.93058 -0.00274 -0.00115 -0.00114 -0.00226 1.92832 A13 1.18933 0.00258 0.00051 0.00082 0.00134 1.19067 A14 2.12199 0.00029 0.00183 0.00013 0.00194 2.12393 A15 2.14301 -0.00016 -0.00033 -0.00002 -0.00034 2.14267 A16 1.56624 0.00129 -0.00399 -0.00089 -0.00487 1.56136 A17 1.98038 0.00006 -0.00242 -0.00021 -0.00266 1.97772 A18 1.49782 0.00054 0.00598 0.00106 0.00703 1.50485 A19 1.90665 -0.00252 0.00216 0.00032 0.00247 1.90912 A20 1.21006 0.00237 -0.00190 -0.00028 -0.00219 1.20788 A21 1.97917 -0.00198 0.00361 0.00083 0.00446 1.98363 A22 1.22995 0.00071 0.00290 0.00087 0.00377 1.23372 A23 1.73120 0.00025 -0.00284 -0.00001 -0.00283 1.72838 A24 1.99471 -0.00033 -0.00003 -0.00018 -0.00023 1.99448 A25 2.12551 0.00042 -0.00139 -0.00070 -0.00207 2.12344 A26 2.12531 0.00022 0.00061 0.00047 0.00107 2.12638 A27 1.15979 0.00210 -0.00272 -0.00052 -0.00326 1.15652 A28 1.72001 0.00031 -0.00177 0.00002 -0.00176 1.71825 A29 1.23823 0.00073 0.00421 0.00044 0.00465 1.24288 A30 1.99372 -0.00207 0.00426 0.00069 0.00499 1.99871 A31 2.12386 0.00028 0.00154 0.00021 0.00171 2.12557 A32 2.12363 0.00041 -0.00157 -0.00062 -0.00219 2.12143 A33 1.99507 -0.00036 -0.00168 0.00013 -0.00159 1.99348 A34 1.14663 0.00220 -0.00303 -0.00051 -0.00354 1.14309 D1 0.00401 0.00000 -0.00167 -0.00042 -0.00210 0.00191 D2 -2.96246 -0.00009 -0.00249 0.00016 -0.00233 -2.96478 D3 2.96762 0.00006 0.00045 -0.00129 -0.00084 2.96677 D4 0.00115 -0.00002 -0.00036 -0.00071 -0.00107 0.00008 D5 -2.97348 -0.00028 -0.00581 -0.00080 -0.00659 -2.98007 D6 0.49674 -0.00124 -0.00444 -0.00070 -0.00513 0.49161 D7 -1.49672 0.00122 -0.00164 0.00034 -0.00128 -1.49800 D8 -0.01582 -0.00023 -0.00410 -0.00158 -0.00568 -0.02150 D9 -2.82878 -0.00119 -0.00273 -0.00149 -0.00422 -2.83301 D10 1.46094 0.00127 0.00007 -0.00044 -0.00037 1.46057 D11 2.96759 0.00034 0.00682 0.00083 0.00764 2.97523 D12 -0.48514 0.00114 0.00261 0.00038 0.00297 -0.48217 D13 1.48530 -0.00107 0.00237 0.00014 0.00250 1.48780 D14 0.00699 0.00027 0.00648 0.00127 0.00775 0.01475 D15 2.83745 0.00107 0.00227 0.00082 0.00308 2.84053 D16 -1.47530 -0.00114 0.00203 0.00058 0.00262 -1.47268 D17 -1.69386 0.00034 0.00180 0.00047 0.00231 -1.69155 D18 1.75220 -0.00059 0.00275 0.00035 0.00313 1.75534 D19 0.10408 -0.00006 -0.00171 0.00026 -0.00144 0.10264 D20 1.95063 -0.00032 0.00093 -0.00016 0.00076 1.95139 D21 -2.20869 -0.00017 0.00225 0.00017 0.00243 -2.20626 D22 -0.22859 -0.00007 0.00345 -0.00053 0.00294 -0.22565 D23 2.04262 -0.00060 0.00225 -0.00111 0.00112 2.04374 D24 -2.13451 -0.00042 0.00425 -0.00091 0.00333 -2.13117 D25 -0.23571 -0.00013 0.00296 -0.00076 0.00221 -0.23351 D26 1.67841 -0.00020 -0.00123 -0.00022 -0.00148 1.67693 D27 -1.75148 0.00058 -0.00450 -0.00058 -0.00508 -1.75655 D28 -0.11327 0.00008 0.00247 0.00071 0.00316 -0.11011 D29 -1.93069 0.00025 -0.00360 -0.00124 -0.00483 -1.93552 D30 2.22846 0.00010 -0.00545 -0.00140 -0.00684 2.22163 D31 0.24899 0.00002 -0.00509 -0.00156 -0.00668 0.24231 D32 0.25780 0.00007 -0.00508 -0.00155 -0.00666 0.25114 D33 2.15651 0.00039 -0.00499 -0.00165 -0.00664 2.14988 D34 -2.02238 0.00053 -0.00352 -0.00116 -0.00470 -2.02708 D35 -0.11917 0.00004 0.00242 0.00069 0.00310 -0.11607 D36 -1.48417 0.00008 -0.00223 -0.00056 -0.00282 -1.48699 D37 1.94414 -0.00110 0.00068 0.00087 0.00150 1.94564 D38 -0.00776 0.00007 0.00137 0.00016 0.00152 -0.00624 D39 -1.27892 -0.00097 -0.00246 -0.00036 -0.00283 -1.28175 D40 2.18230 -0.00216 0.00457 0.00070 0.00527 2.18756 D41 -2.18933 0.00222 -0.00019 -0.00049 -0.00067 -2.19000 D42 2.82270 0.00118 -0.00402 -0.00101 -0.00502 2.81768 D43 0.00073 0.00000 0.00301 0.00005 0.00307 0.00380 D44 1.26032 0.00104 0.00307 0.00117 0.00423 1.26456 D45 -0.01083 0.00001 -0.00076 0.00065 -0.00012 -0.01095 D46 -2.83280 -0.00118 0.00627 0.00171 0.00798 -2.82482 D47 0.10904 -0.00001 -0.00135 0.00040 -0.00092 0.10811 D48 -1.95021 0.00113 -0.00152 0.00025 -0.00121 -1.95143 D49 1.48914 -0.00007 0.00451 0.00122 0.00573 1.49487 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.017096 0.001800 NO RMS Displacement 0.003648 0.001200 NO Predicted change in Energy=-9.228582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224067 1.884029 0.016362 2 6 0 -1.955682 3.116464 0.013764 3 1 0 -0.147576 1.942922 0.175993 4 1 0 -1.388211 4.033992 0.169808 5 6 0 -1.867594 0.683184 0.031815 6 1 0 -1.332808 -0.245460 0.182109 7 1 0 -2.858532 0.545609 -0.389511 8 6 0 -3.317165 3.127815 0.026737 9 1 0 -3.876568 4.041589 0.177436 10 1 0 -3.915007 2.321194 -0.384291 11 6 0 -3.643409 2.061264 1.899886 12 1 0 -3.273632 2.949036 2.397159 13 1 0 -4.699755 2.089650 1.665951 14 6 0 -2.938589 0.895463 1.900080 15 1 0 -3.407357 -0.054467 1.675853 16 1 0 -1.982096 0.811586 2.401288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433236 0.000000 3 H 1.089855 2.161659 0.000000 4 H 2.161673 1.090060 2.431417 0.000000 5 C 1.362496 2.434942 2.136865 3.387738 0.000000 6 H 2.138696 3.423280 2.488740 4.279829 1.082111 7 H 2.151181 2.754463 3.101865 3.826683 1.085542 8 C 2.434784 1.361592 3.387115 2.135999 2.842095 9 H 3.422977 2.138328 4.278994 2.488380 3.916129 10 H 2.755503 2.151710 3.827603 3.102483 2.654830 11 C 3.071204 2.742140 3.899572 3.459877 2.922724 12 H 3.317100 2.728663 3.964603 3.113364 3.564532 13 H 3.852770 3.363631 4.792060 4.121315 3.559450 14 C 2.732260 3.075247 3.443748 3.904854 2.163910 15 H 3.358338 3.863251 4.106741 4.802148 2.370203 16 H 2.722611 3.318649 3.097954 3.964354 2.375710 6 7 8 9 10 6 H 0.000000 7 H 1.811180 0.000000 8 C 3.916733 2.655446 0.000000 9 H 4.984930 3.685065 1.081954 0.000000 10 H 3.684599 2.066124 1.084895 1.810186 0.000000 11 C 3.689256 2.855623 2.180059 2.634936 2.314907 12 H 4.344888 3.703283 2.377553 2.546443 2.922672 13 H 4.357850 3.162134 2.382513 2.589089 2.207473 14 C 2.613745 2.317549 2.938729 3.707481 2.864341 15 H 2.563494 2.219691 3.585337 4.386695 3.185226 16 H 2.542376 2.937251 3.575726 4.355165 3.711403 11 12 13 14 15 11 C 0.000000 12 H 1.082661 0.000000 13 H 1.082312 1.818526 0.000000 14 C 1.362300 2.139277 2.140702 0.000000 15 H 2.140614 3.091796 2.503523 1.082769 0.000000 16 H 2.138472 2.497354 3.091899 1.083109 1.818701 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 1.215549 0.775767 -0.288137 2 6 0 1.289029 -0.655582 -0.290698 3 1 0 1.762908 1.305077 -1.067889 4 1 0 1.889230 -1.123054 -1.071377 5 6 0 0.335341 1.434203 0.516905 6 1 0 0.166851 2.498934 0.422458 7 1 0 -0.011270 1.025906 1.461127 8 6 0 0.482011 -1.404099 0.510787 9 1 0 0.420103 -2.479542 0.409719 10 1 0 0.086913 -1.037866 1.452470 11 6 0 -1.451324 -0.747004 -0.252821 12 1 0 -1.217676 -1.307897 -1.148903 13 1 0 -1.899393 -1.336222 0.536771 14 6 0 -1.511730 0.613952 -0.256415 15 1 0 -2.019439 1.164397 0.525654 16 1 0 -1.331484 1.186847 -1.157762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3615013 3.8137870 2.4253598 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 143.8566646865 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000048 -0.000311 -0.001358 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110669479660 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0053 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 -0.000106445 0.000065178 -0.000071651 2 6 0.000266005 -0.000094789 -0.000020240 3 1 0.000013200 -0.000080812 0.000014420 4 1 -0.000053934 0.000015013 0.000017702 5 6 0.008719012 -0.001525243 -0.014964163 6 1 -0.000003878 -0.000045317 -0.000059495 7 1 -0.000030709 -0.000070658 0.000193312 8 6 0.002387559 0.008221311 -0.014253773 9 1 -0.000024789 -0.000010262 -0.000035747 10 1 -0.000069102 -0.000068743 -0.000111294 11 6 -0.002468810 -0.008134082 0.014185543 12 1 0.000007818 0.000090656 0.000190345 13 1 -0.000101429 0.000047407 0.000065896 14 6 -0.008596166 0.001700415 0.014703044 15 1 0.000004561 -0.000051098 -0.000015477 16 1 0.000057108 -0.000058974 0.000161576 ------------------------------------------------------------------- Cartesian Forces: Max 0.014964163 RMS 0.004885071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008358347 RMS 0.001645231 Search for a local minimum. Step number 10 out of a maximum of 100 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 5 6 7 8 9 10 DE= -1.38D-05 DEPred=-9.23D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 4.0363D+00 1.0628D-01 Trust test= 1.50D+00 RLast= 3.54D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01108 0.01394 0.01533 0.02319 0.02454 Eigenvalues --- 0.02722 0.02822 0.03513 0.03770 0.04177 Eigenvalues --- 0.04558 0.04879 0.06574 0.07854 0.08475 Eigenvalues --- 0.08938 0.09450 0.09694 0.10515 0.11598 Eigenvalues --- 0.12027 0.12133 0.12399 0.15700 0.16144 Eigenvalues --- 0.18577 0.31015 0.31201 0.33710 0.33760 Eigenvalues --- 0.35168 0.36445 0.37165 0.37230 0.37236 Eigenvalues --- 0.37643 0.43237 0.49680 0.50988 0.71459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.31257362D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25506 -0.26867 -0.07052 0.10539 -0.02127 Iteration 1 RMS(Cart)= 0.00077322 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000467 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70842 0.00092 0.00014 -0.00024 -0.00011 2.70832 R2 2.05953 0.00001 -0.00011 0.00005 -0.00006 2.05947 R3 2.57474 0.00040 0.00009 -0.00032 -0.00024 2.57451 R4 2.05991 -0.00001 -0.00006 -0.00004 -0.00011 2.05981 R5 2.57304 0.00070 0.00002 0.00024 0.00026 2.57330 R6 2.04489 0.00003 -0.00001 0.00003 0.00003 2.04492 R7 2.05138 0.00044 0.00024 -0.00009 0.00014 2.05152 R8 4.08920 0.00836 0.00000 0.00000 0.00000 4.08920 R9 4.48944 0.00425 0.00262 -0.00010 0.00252 4.49196 R10 4.37953 0.00347 0.00056 -0.00181 -0.00124 4.37829 R11 2.04460 0.00000 0.00005 -0.00007 -0.00002 2.04458 R12 2.05015 0.00055 0.00028 0.00012 0.00040 2.05056 R13 4.11971 0.00804 0.00000 0.00000 0.00000 4.11971 R14 4.49292 0.00417 0.00271 0.00029 0.00301 4.49594 R15 4.37454 0.00351 0.00215 -0.00005 0.00210 4.37664 R16 2.04593 -0.00001 0.00014 0.00023 0.00037 2.04631 R17 2.04527 0.00009 0.00005 0.00015 0.00019 2.04546 R18 2.57437 -0.00083 0.00010 0.00019 0.00029 2.57467 R19 2.04614 0.00005 0.00001 0.00006 0.00007 2.04620 R20 2.04678 -0.00002 0.00022 0.00026 0.00049 2.04727 A1 2.04654 -0.00016 -0.00002 0.00047 0.00046 2.04700 A2 2.11390 0.00049 -0.00021 0.00007 -0.00014 2.11376 A3 2.10888 -0.00033 0.00021 -0.00058 -0.00037 2.10851 A4 2.04631 -0.00019 -0.00002 0.00031 0.00029 2.04660 A5 2.11481 0.00051 -0.00034 0.00016 -0.00017 2.11464 A6 2.10850 -0.00031 0.00029 -0.00042 -0.00013 2.10837 A7 2.12294 0.00024 0.00020 0.00002 0.00021 2.12316 A8 2.13939 -0.00017 0.00023 0.00008 0.00031 2.13970 A9 1.55724 0.00134 -0.00019 0.00049 0.00030 1.55754 A10 1.97826 0.00019 -0.00055 -0.00011 -0.00067 1.97760 A11 1.50242 0.00049 0.00068 0.00042 0.00110 1.50352 A12 1.92832 -0.00269 0.00000 -0.00089 -0.00089 1.92743 A13 1.19067 0.00257 -0.00026 0.00079 0.00053 1.19120 A14 2.12393 0.00025 0.00039 0.00001 0.00040 2.12433 A15 2.14267 -0.00024 0.00007 -0.00012 -0.00004 2.14263 A16 1.56136 0.00133 -0.00095 0.00009 -0.00086 1.56050 A17 1.97772 0.00021 -0.00062 0.00000 -0.00062 1.97710 A18 1.50485 0.00041 0.00075 0.00029 0.00104 1.50590 A19 1.90912 -0.00251 0.00093 0.00000 0.00092 1.91004 A20 1.20788 0.00239 -0.00095 0.00002 -0.00094 1.20694 A21 1.98363 -0.00201 0.00138 0.00016 0.00154 1.98518 A22 1.23372 0.00064 0.00029 0.00047 0.00076 1.23448 A23 1.72838 0.00026 -0.00046 -0.00025 -0.00071 1.72767 A24 1.99448 -0.00029 -0.00038 -0.00017 -0.00056 1.99392 A25 2.12344 0.00040 -0.00007 -0.00025 -0.00032 2.12313 A26 2.12638 0.00023 0.00011 0.00037 0.00047 2.12685 A27 1.15652 0.00212 -0.00119 -0.00013 -0.00133 1.15520 A28 1.71825 0.00033 -0.00014 0.00037 0.00022 1.71846 A29 1.24288 0.00063 0.00026 -0.00021 0.00005 1.24293 A30 1.99871 -0.00215 0.00131 -0.00001 0.00129 2.00000 A31 2.12557 0.00022 0.00019 0.00013 0.00030 2.12587 A32 2.12143 0.00045 -0.00019 -0.00007 -0.00026 2.12117 A33 1.99348 -0.00028 -0.00042 -0.00011 -0.00053 1.99295 A34 1.14309 0.00224 -0.00115 0.00004 -0.00111 1.14198 D1 0.00191 0.00002 -0.00050 0.00000 -0.00050 0.00141 D2 -2.96478 -0.00003 -0.00007 -0.00033 -0.00041 -2.96520 D3 2.96677 0.00004 -0.00060 -0.00024 -0.00084 2.96593 D4 0.00008 -0.00001 -0.00018 -0.00058 -0.00076 -0.00068 D5 -2.98007 -0.00017 -0.00112 -0.00015 -0.00127 -2.98134 D6 0.49161 -0.00117 -0.00053 -0.00008 -0.00060 0.49101 D7 -1.49800 0.00121 -0.00045 0.00064 0.00019 -1.49780 D8 -0.02150 -0.00013 -0.00124 -0.00029 -0.00154 -0.02304 D9 -2.83301 -0.00113 -0.00065 -0.00023 -0.00088 -2.83388 D10 1.46057 0.00126 -0.00057 0.00050 -0.00008 1.46049 D11 2.97523 0.00021 0.00086 0.00060 0.00146 2.97668 D12 -0.48217 0.00112 0.00013 0.00016 0.00028 -0.48189 D13 1.48780 -0.00108 0.00059 0.00020 0.00079 1.48859 D14 0.01475 0.00014 0.00132 0.00017 0.00150 0.01625 D15 2.84053 0.00106 0.00059 -0.00026 0.00033 2.84086 D16 -1.47268 -0.00115 0.00106 -0.00023 0.00083 -1.47185 D17 -1.69155 0.00030 0.00031 0.00012 0.00044 -1.69110 D18 1.75534 -0.00065 0.00075 0.00017 0.00092 1.75626 D19 0.10264 -0.00004 0.00020 0.00014 0.00034 0.10298 D20 1.95139 -0.00034 -0.00037 -0.00017 -0.00054 1.95085 D21 -2.20626 -0.00024 -0.00020 -0.00022 -0.00041 -2.20668 D22 -0.22565 -0.00009 -0.00054 -0.00026 -0.00079 -0.22644 D23 2.04374 -0.00060 -0.00028 -0.00020 -0.00048 2.04325 D24 -2.13117 -0.00049 -0.00007 -0.00017 -0.00023 -2.13140 D25 -0.23351 -0.00014 -0.00071 -0.00037 -0.00107 -0.23458 D26 1.67693 -0.00020 -0.00018 0.00017 -0.00002 1.67691 D27 -1.75655 0.00067 -0.00071 -0.00023 -0.00095 -1.75750 D28 -0.11011 0.00007 0.00032 0.00011 0.00044 -0.10967 D29 -1.93552 0.00034 -0.00048 -0.00017 -0.00065 -1.93617 D30 2.22163 0.00022 -0.00091 -0.00016 -0.00107 2.22056 D31 0.24231 0.00005 -0.00058 -0.00026 -0.00085 0.24146 D32 0.25114 0.00009 -0.00054 -0.00025 -0.00080 0.25034 D33 2.14988 0.00043 -0.00118 -0.00032 -0.00150 2.14837 D34 -2.02708 0.00058 -0.00094 0.00014 -0.00080 -2.02788 D35 -0.11607 0.00004 0.00028 0.00011 0.00039 -0.11568 D36 -1.48699 0.00015 -0.00043 -0.00044 -0.00086 -1.48785 D37 1.94564 -0.00114 0.00087 -0.00031 0.00056 1.94620 D38 -0.00624 0.00006 0.00032 -0.00002 0.00028 -0.00596 D39 -1.28175 -0.00088 0.00010 0.00001 0.00011 -1.28164 D40 2.18756 -0.00224 0.00179 0.00023 0.00202 2.18959 D41 -2.19000 0.00226 -0.00109 0.00013 -0.00096 -2.19096 D42 2.81768 0.00133 -0.00131 0.00017 -0.00114 2.81653 D43 0.00380 -0.00003 0.00038 0.00039 0.00078 0.00458 D44 1.26456 0.00096 0.00038 0.00037 0.00074 1.26530 D45 -0.01095 0.00002 0.00016 0.00040 0.00056 -0.01039 D46 -2.82482 -0.00133 0.00185 0.00062 0.00248 -2.82234 D47 0.10811 -0.00002 0.00031 0.00020 0.00051 0.10863 D48 -1.95143 0.00114 -0.00054 -0.00026 -0.00079 -1.95222 D49 1.49487 -0.00019 0.00094 -0.00009 0.00085 1.49572 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003045 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-8.520266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223935 1.884165 0.016329 2 6 0 -1.955664 3.116468 0.014035 3 1 0 -0.147480 1.942627 0.176153 4 1 0 -1.388692 4.034087 0.170969 5 6 0 -1.867428 0.683441 0.031619 6 1 0 -1.332686 -0.245469 0.180518 7 1 0 -2.858696 0.545762 -0.389089 8 6 0 -3.317296 3.127417 0.026264 9 1 0 -3.877419 4.040925 0.175825 10 1 0 -3.914755 2.320561 -0.385423 11 6 0 -3.643020 2.061719 1.899987 12 1 0 -3.272927 2.949020 2.398299 13 1 0 -4.699642 2.090919 1.666931 14 6 0 -2.938510 0.895550 1.899855 15 1 0 -3.407394 -0.054385 1.675723 16 1 0 -1.982502 0.811059 2.402442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433180 0.000000 3 H 1.089824 2.161878 0.000000 4 H 2.161763 1.090004 2.432044 0.000000 5 C 1.362371 2.434690 2.136506 3.387541 0.000000 6 H 2.138720 3.423220 2.488472 4.279932 1.082124 7 H 2.151309 2.754361 3.101841 3.826615 1.085616 8 C 2.434736 1.361731 3.387319 2.136001 2.841684 9 H 3.423161 2.138677 4.279638 2.488741 3.915809 10 H 2.755424 2.151992 3.827605 3.102698 2.654361 11 C 3.071101 2.741619 3.899305 3.458573 2.922870 12 H 3.317538 2.729090 3.964741 3.112669 3.565031 13 H 3.853281 3.363514 4.792347 4.120217 3.560432 14 C 2.732178 3.074863 3.443453 3.904023 2.163911 15 H 3.358431 3.863035 4.106556 4.801567 2.370435 16 H 2.724062 3.319656 3.099050 3.964844 2.377042 6 7 8 9 10 6 H 0.000000 7 H 1.810857 0.000000 8 C 3.916482 2.654765 0.000000 9 H 4.984863 3.684168 1.081944 0.000000 10 H 3.684003 2.065233 1.085108 1.809984 0.000000 11 C 3.690166 2.855373 2.180056 2.635324 2.316017 12 H 4.346014 3.703615 2.379148 2.548933 2.925066 13 H 4.359418 3.162880 2.382645 2.588817 2.209285 14 C 2.614711 2.316892 2.938546 3.707724 2.864647 15 H 2.564481 2.219165 3.585066 4.386591 3.185296 16 H 2.544692 2.937812 3.576788 4.356669 3.712733 11 12 13 14 15 11 C 0.000000 12 H 1.082860 0.000000 13 H 1.082413 1.818448 0.000000 14 C 1.362455 2.139396 2.141202 0.000000 15 H 2.140960 3.092028 2.504458 1.082804 0.000000 16 H 2.138675 2.497216 3.092227 1.083367 1.818634 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 1.216621 0.774035 -0.288468 2 6 0 1.287755 -0.657375 -0.291201 3 1 0 1.764216 1.302941 -1.068285 4 1 0 1.886242 -1.126036 -1.072405 5 6 0 0.337706 1.433599 0.516852 6 1 0 0.171531 2.498814 0.423604 7 1 0 -0.009932 1.025644 1.460929 8 6 0 0.480135 -1.404508 0.511204 9 1 0 0.416952 -2.479989 0.411452 10 1 0 0.086357 -1.037330 1.453318 11 6 0 -1.452193 -0.745119 -0.252967 12 1 0 -1.220268 -1.305770 -1.149888 13 1 0 -1.901355 -1.334598 0.535948 14 6 0 -1.510793 0.616072 -0.255944 15 1 0 -2.017686 1.167139 0.526264 16 1 0 -1.331444 1.188957 -1.157787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3612091 3.8137428 2.4256729 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 143.8536487929 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000103 0.000706 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110668154489 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0053 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 -0.000049894 0.000162329 -0.000016926 2 6 0.000105822 -0.000080545 -0.000009971 3 1 0.000035874 -0.000032755 -0.000006709 4 1 -0.000032008 0.000025096 0.000000610 5 6 0.008563036 -0.001721226 -0.014958347 6 1 0.000004381 -0.000026691 -0.000000742 7 1 -0.000004117 -0.000042834 0.000172811 8 6 0.002412344 0.008125542 -0.014262378 9 1 0.000015502 -0.000009979 0.000018265 10 1 0.000005252 -0.000019044 -0.000045608 11 6 -0.002434661 -0.008144864 0.014214939 12 1 0.000001191 0.000028368 0.000088402 13 1 -0.000015816 0.000015149 0.000018752 14 6 -0.008591957 0.001747424 0.014813174 15 1 0.000001474 -0.000002442 -0.000047061 16 1 -0.000016421 -0.000023529 0.000020790 ------------------------------------------------------------------- Cartesian Forces: Max 0.014958347 RMS 0.004886280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008325907 RMS 0.001639314 Search for a local minimum. Step number 11 out of a maximum of 100 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 5 6 7 8 9 10 11 DE= -1.33D-06 DEPred=-8.52D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-03 DXNew= 4.0363D+00 2.6691D-02 Trust test= 1.56D+00 RLast= 8.90D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01001 0.01146 0.01620 0.02219 0.02493 Eigenvalues --- 0.02677 0.02793 0.03513 0.03741 0.04234 Eigenvalues --- 0.04582 0.04893 0.06237 0.07192 0.08291 Eigenvalues --- 0.09003 0.09469 0.09731 0.10507 0.11598 Eigenvalues --- 0.12031 0.12147 0.12378 0.15218 0.15743 Eigenvalues --- 0.18583 0.30780 0.31226 0.33686 0.33780 Eigenvalues --- 0.35108 0.36485 0.36746 0.37213 0.37236 Eigenvalues --- 0.37398 0.43335 0.49618 0.53264 0.70480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.93533585D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50506 -0.38000 -0.29052 0.22320 -0.05775 Iteration 1 RMS(Cart)= 0.00055237 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000289 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70832 0.00090 -0.00020 -0.00007 -0.00027 2.70805 R2 2.05947 0.00003 0.00006 0.00006 0.00012 2.05958 R3 2.57451 0.00055 0.00012 0.00005 0.00017 2.57467 R4 2.05981 0.00000 -0.00005 0.00003 -0.00003 2.05978 R5 2.57330 0.00056 0.00024 -0.00009 0.00015 2.57344 R6 2.04492 0.00002 0.00009 0.00001 0.00010 2.04501 R7 2.05152 0.00040 0.00011 -0.00009 0.00002 2.05153 R8 4.08920 0.00833 0.00000 0.00000 0.00000 4.08920 R9 4.49196 0.00419 0.00133 -0.00028 0.00105 4.49300 R10 4.37829 0.00349 -0.00054 -0.00149 -0.00203 4.37626 R11 2.04458 -0.00001 -0.00004 -0.00004 -0.00008 2.04450 R12 2.05056 0.00047 0.00028 -0.00011 0.00017 2.05073 R13 4.11971 0.00802 0.00000 0.00000 0.00000 4.11971 R14 4.49594 0.00411 0.00166 0.00029 0.00195 4.49789 R15 4.37664 0.00347 0.00119 0.00001 0.00120 4.37784 R16 2.04631 -0.00009 0.00025 0.00001 0.00026 2.04657 R17 2.04546 0.00001 0.00020 -0.00010 0.00010 2.04557 R18 2.57467 -0.00098 0.00009 -0.00011 -0.00001 2.57465 R19 2.04620 0.00001 0.00009 -0.00004 0.00005 2.04626 R20 2.04727 -0.00014 0.00035 -0.00008 0.00027 2.04753 A1 2.04700 -0.00019 0.00043 -0.00004 0.00038 2.04738 A2 2.11376 0.00046 0.00006 0.00012 0.00018 2.11394 A3 2.10851 -0.00026 -0.00054 -0.00002 -0.00056 2.10795 A4 2.04660 -0.00020 0.00044 0.00002 0.00046 2.04706 A5 2.11464 0.00051 -0.00011 0.00006 -0.00005 2.11459 A6 2.10837 -0.00029 -0.00036 -0.00007 -0.00043 2.10794 A7 2.12316 0.00024 0.00003 0.00001 0.00004 2.12320 A8 2.13970 -0.00020 0.00032 0.00011 0.00044 2.14014 A9 1.55754 0.00133 0.00022 0.00050 0.00071 1.55825 A10 1.97760 0.00022 -0.00040 -0.00008 -0.00048 1.97712 A11 1.50352 0.00047 0.00033 0.00013 0.00047 1.50399 A12 1.92743 -0.00267 -0.00042 -0.00082 -0.00125 1.92618 A13 1.19120 0.00255 0.00023 0.00065 0.00088 1.19208 A14 2.12433 0.00021 0.00011 0.00001 0.00012 2.12444 A15 2.14263 -0.00023 -0.00002 -0.00014 -0.00016 2.14246 A16 1.56050 0.00133 -0.00045 0.00011 -0.00034 1.56015 A17 1.97710 0.00024 -0.00016 0.00009 -0.00006 1.97703 A18 1.50590 0.00039 0.00024 0.00002 0.00026 1.50615 A19 1.91004 -0.00252 0.00052 0.00003 0.00054 1.91058 A20 1.20694 0.00240 -0.00054 0.00000 -0.00053 1.20641 A21 1.98518 -0.00203 0.00085 0.00015 0.00100 1.98617 A22 1.23448 0.00062 0.00017 0.00020 0.00037 1.23485 A23 1.72767 0.00027 -0.00020 -0.00023 -0.00043 1.72724 A24 1.99392 -0.00026 -0.00028 -0.00011 -0.00039 1.99353 A25 2.12313 0.00042 -0.00018 0.00004 -0.00014 2.12299 A26 2.12685 0.00019 0.00025 0.00004 0.00028 2.12713 A27 1.15520 0.00213 -0.00073 -0.00012 -0.00086 1.15434 A28 1.71846 0.00033 0.00016 0.00045 0.00061 1.71907 A29 1.24293 0.00061 -0.00030 -0.00030 -0.00060 1.24233 A30 2.00000 -0.00215 0.00064 -0.00010 0.00053 2.00052 A31 2.12587 0.00019 0.00006 0.00003 0.00010 2.12597 A32 2.12117 0.00044 -0.00013 -0.00002 -0.00015 2.12102 A33 1.99295 -0.00025 -0.00011 -0.00004 -0.00015 1.99280 A34 1.14198 0.00225 -0.00059 0.00013 -0.00046 1.14152 D1 0.00141 0.00001 -0.00025 -0.00036 -0.00061 0.00080 D2 -2.96520 -0.00003 -0.00003 -0.00047 -0.00050 -2.96570 D3 2.96593 0.00004 -0.00068 0.00000 -0.00068 2.96525 D4 -0.00068 0.00000 -0.00046 -0.00011 -0.00057 -0.00125 D5 -2.98134 -0.00014 -0.00039 -0.00011 -0.00050 -2.98183 D6 0.49101 -0.00117 -0.00014 -0.00026 -0.00041 0.49060 D7 -1.49780 0.00122 0.00014 0.00036 0.00050 -1.49731 D8 -0.02304 -0.00010 -0.00073 0.00026 -0.00047 -0.02351 D9 -2.83388 -0.00113 -0.00048 0.00011 -0.00038 -2.83426 D10 1.46049 0.00126 -0.00020 0.00073 0.00053 1.46102 D11 2.97668 0.00017 0.00033 -0.00003 0.00030 2.97699 D12 -0.48189 0.00111 0.00004 -0.00019 -0.00016 -0.48204 D13 1.48859 -0.00110 0.00034 -0.00012 0.00022 1.48881 D14 0.01625 0.00012 0.00048 -0.00015 0.00033 0.01657 D15 2.84086 0.00105 0.00018 -0.00031 -0.00013 2.84073 D16 -1.47185 -0.00115 0.00049 -0.00024 0.00025 -1.47160 D17 -1.69110 0.00031 0.00019 0.00020 0.00038 -1.69072 D18 1.75626 -0.00066 0.00036 0.00004 0.00039 1.75665 D19 0.10298 -0.00005 0.00032 0.00030 0.00062 0.10359 D20 1.95085 -0.00036 -0.00039 -0.00049 -0.00088 1.94997 D21 -2.20668 -0.00026 -0.00039 -0.00053 -0.00092 -2.20760 D22 -0.22644 -0.00008 -0.00073 -0.00064 -0.00137 -0.22781 D23 2.04325 -0.00059 -0.00055 -0.00051 -0.00106 2.04220 D24 -2.13140 -0.00050 -0.00052 -0.00060 -0.00113 -2.13253 D25 -0.23458 -0.00012 -0.00088 -0.00074 -0.00162 -0.23620 D26 1.67691 -0.00018 -0.00003 0.00022 0.00020 1.67711 D27 -1.75750 0.00068 -0.00025 0.00006 -0.00019 -1.75769 D28 -0.10967 0.00007 0.00019 0.00013 0.00033 -0.10934 D29 -1.93617 0.00031 -0.00028 -0.00018 -0.00046 -1.93663 D30 2.22056 0.00023 -0.00041 -0.00018 -0.00059 2.21997 D31 0.24146 0.00004 -0.00038 -0.00028 -0.00066 0.24081 D32 0.25034 0.00008 -0.00035 -0.00028 -0.00062 0.24972 D33 2.14837 0.00045 -0.00079 -0.00036 -0.00115 2.14722 D34 -2.02788 0.00055 -0.00047 -0.00025 -0.00072 -2.02860 D35 -0.11568 0.00005 0.00017 0.00013 0.00030 -0.11537 D36 -1.48785 0.00018 -0.00024 -0.00011 -0.00035 -1.48820 D37 1.94620 -0.00111 0.00051 -0.00002 0.00049 1.94669 D38 -0.00596 0.00004 0.00012 0.00009 0.00021 -0.00575 D39 -1.28164 -0.00087 0.00037 0.00018 0.00055 -1.28110 D40 2.18959 -0.00225 0.00101 0.00033 0.00134 2.19093 D41 -2.19096 0.00225 -0.00071 0.00006 -0.00065 -2.19162 D42 2.81653 0.00134 -0.00046 0.00015 -0.00031 2.81622 D43 0.00458 -0.00004 0.00017 0.00030 0.00048 0.00506 D44 1.26530 0.00093 0.00019 0.00018 0.00037 1.26567 D45 -0.01039 0.00002 0.00044 0.00027 0.00071 -0.00968 D46 -2.82234 -0.00136 0.00108 0.00042 0.00150 -2.82084 D47 0.10863 -0.00003 0.00042 0.00036 0.00078 0.10940 D48 -1.95222 0.00114 -0.00030 -0.00017 -0.00047 -1.95269 D49 1.49572 -0.00021 0.00026 -0.00004 0.00022 1.49594 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001912 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-4.159405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223876 1.884438 0.016112 2 6 0 -1.955651 3.116548 0.013989 3 1 0 -0.147288 1.942599 0.175570 4 1 0 -1.389234 4.034438 0.171243 5 6 0 -1.867079 0.683464 0.031744 6 1 0 -1.331984 -0.245393 0.180069 7 1 0 -2.858615 0.545108 -0.388131 8 6 0 -3.317363 3.127302 0.026068 9 1 0 -3.877720 4.040645 0.175464 10 1 0 -3.914562 2.320357 -0.386058 11 6 0 -3.642798 2.061962 1.900043 12 1 0 -3.272389 2.948868 2.399123 13 1 0 -4.699552 2.091931 1.667431 14 6 0 -2.938800 0.895492 1.899623 15 1 0 -3.407970 -0.054226 1.675036 16 1 0 -1.983166 0.810335 2.403112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433036 0.000000 3 H 1.089885 2.162045 0.000000 4 H 2.161923 1.089991 2.432743 0.000000 5 C 1.362459 2.434760 2.136302 3.387746 0.000000 6 H 2.138866 3.423330 2.488139 4.280223 1.082175 7 H 2.151648 2.754877 3.101940 3.827193 1.085624 8 C 2.434645 1.361808 3.387513 2.135803 2.841777 9 H 3.423085 2.138780 4.279943 2.488497 3.915864 10 H 2.755278 2.152043 3.827594 3.102570 2.654461 11 C 3.071139 2.741499 3.899569 3.458029 2.923008 12 H 3.317855 2.729612 3.965227 3.112585 3.565311 13 H 3.853600 3.363436 4.792813 4.119481 3.561201 14 C 2.732506 3.074944 3.444028 3.904028 2.163912 15 H 3.358678 3.862916 4.107037 4.801444 2.370431 16 H 2.725433 3.320735 3.100711 3.965959 2.377595 6 7 8 9 10 6 H 0.000000 7 H 1.810620 0.000000 8 C 3.916697 2.655134 0.000000 9 H 4.985069 3.684426 1.081903 0.000000 10 H 3.684193 2.065560 1.085198 1.809987 0.000000 11 C 3.690807 2.855089 2.180055 2.635251 2.316653 12 H 4.346571 3.703790 2.380179 2.550110 2.926542 13 H 4.360716 3.163392 2.382543 2.588215 2.210249 14 C 2.615405 2.315819 2.938450 3.707597 2.864731 15 H 2.565383 2.217579 3.584610 4.386041 3.184869 16 H 2.545686 2.937311 3.577534 4.357367 3.713478 11 12 13 14 15 11 C 0.000000 12 H 1.082999 0.000000 13 H 1.082468 1.818381 0.000000 14 C 1.362448 2.139424 2.141407 0.000000 15 H 2.141034 3.092129 2.504842 1.082832 0.000000 16 H 2.138697 2.497085 3.092324 1.083508 1.818688 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 1.217239 0.773218 -0.288513 2 6 0 1.287394 -0.658097 -0.291237 3 1 0 1.765296 1.302151 -1.068072 4 1 0 1.885166 -1.127633 -1.072444 5 6 0 0.338531 1.433622 0.516492 6 1 0 0.173543 2.499087 0.423403 7 1 0 -0.010303 1.026272 1.460399 8 6 0 0.479387 -1.404658 0.511442 9 1 0 0.415544 -2.480091 0.412038 10 1 0 0.086259 -1.037018 1.453752 11 6 0 -1.452481 -0.744424 -0.253160 12 1 0 -1.221391 -1.304744 -1.150672 13 1 0 -1.902000 -1.334377 0.535271 14 6 0 -1.510586 0.616782 -0.255551 15 1 0 -2.016926 1.167814 0.527079 16 1 0 -1.332088 1.189877 -1.157598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3610564 3.8134745 2.4254962 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 143.8500431269 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000020 0.000265 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110667515952 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 1.0053 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 -0.000015971 0.000001673 0.000008304 2 6 -0.000010126 -0.000024895 0.000009583 3 1 0.000011545 0.000006337 -0.000016906 4 1 0.000009852 0.000010815 -0.000006108 5 6 0.008546414 -0.001688552 -0.014939323 6 1 0.000004963 0.000010558 0.000025670 7 1 0.000017738 -0.000005137 0.000131345 8 6 0.002422107 0.008042353 -0.014253817 9 1 0.000016530 0.000001327 0.000031721 10 1 0.000025907 0.000006725 -0.000009878 11 6 -0.002467520 -0.008047109 0.014237550 12 1 -0.000002853 -0.000014032 0.000025316 13 1 0.000024556 -0.000002368 -0.000009216 14 6 -0.008533007 0.001698572 0.014867566 15 1 0.000003593 0.000016294 -0.000046794 16 1 -0.000053728 -0.000012559 -0.000055013 ------------------------------------------------------------------- Cartesian Forces: Max 0.014939323 RMS 0.004880061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008311539 RMS 0.001634698 Search for a local minimum. Step number 12 out of a maximum of 100 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 5 6 7 8 9 10 11 12 DE= -6.39D-07 DEPred=-4.16D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 6.50D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00880 0.01112 0.01555 0.02091 0.02533 Eigenvalues --- 0.02620 0.02774 0.03502 0.03620 0.04215 Eigenvalues --- 0.04561 0.04567 0.04958 0.06889 0.08265 Eigenvalues --- 0.09011 0.09515 0.09769 0.10039 0.11544 Eigenvalues --- 0.12079 0.12134 0.12386 0.15728 0.16093 Eigenvalues --- 0.18625 0.30990 0.31284 0.33636 0.33768 Eigenvalues --- 0.35102 0.36542 0.37185 0.37231 0.37250 Eigenvalues --- 0.39668 0.43121 0.49532 0.53104 0.71480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.80055466D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98569 -1.07896 -0.00737 0.14791 -0.04727 Iteration 1 RMS(Cart)= 0.00065041 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70805 0.00094 -0.00033 0.00011 -0.00022 2.70782 R2 2.05958 0.00001 0.00014 -0.00003 0.00011 2.05969 R3 2.57467 0.00046 0.00013 -0.00011 0.00001 2.57469 R4 2.05978 0.00001 0.00000 0.00004 0.00005 2.05983 R5 2.57344 0.00051 0.00013 0.00000 0.00013 2.57357 R6 2.04501 0.00000 0.00006 -0.00002 0.00004 2.04505 R7 2.05153 0.00038 -0.00007 -0.00005 -0.00012 2.05141 R8 4.08920 0.00831 0.00000 0.00000 0.00000 4.08920 R9 4.49300 0.00416 0.00019 -0.00027 -0.00008 4.49292 R10 4.37626 0.00351 -0.00197 -0.00088 -0.00286 4.37340 R11 2.04450 0.00000 -0.00010 0.00004 -0.00006 2.04444 R12 2.05073 0.00042 0.00004 -0.00005 -0.00002 2.05071 R13 4.11971 0.00799 0.00000 0.00000 0.00000 4.11971 R14 4.49789 0.00408 0.00099 0.00042 0.00141 4.49929 R15 4.37784 0.00345 0.00048 0.00021 0.00069 4.37853 R16 2.04657 -0.00015 0.00017 -0.00007 0.00010 2.04667 R17 2.04557 -0.00002 0.00004 -0.00005 0.00000 2.04557 R18 2.57465 -0.00097 -0.00004 0.00003 -0.00001 2.57464 R19 2.04626 -0.00001 0.00003 -0.00001 0.00002 2.04628 R20 2.04753 -0.00020 0.00014 -0.00012 0.00001 2.04755 A1 2.04738 -0.00023 0.00038 -0.00017 0.00021 2.04759 A2 2.11394 0.00045 0.00021 -0.00002 0.00019 2.11413 A3 2.10795 -0.00021 -0.00057 0.00021 -0.00036 2.10759 A4 2.04706 -0.00025 0.00045 -0.00023 0.00022 2.04728 A5 2.11459 0.00051 0.00006 0.00003 0.00008 2.11467 A6 2.10794 -0.00025 -0.00049 0.00021 -0.00028 2.10766 A7 2.12320 0.00023 -0.00005 -0.00005 -0.00010 2.12310 A8 2.14014 -0.00021 0.00026 0.00012 0.00038 2.14052 A9 1.55825 0.00132 0.00064 0.00040 0.00103 1.55929 A10 1.97712 0.00024 -0.00014 -0.00001 -0.00016 1.97696 A11 1.50399 0.00045 0.00016 -0.00011 0.00005 1.50404 A12 1.92618 -0.00266 -0.00110 -0.00052 -0.00162 1.92456 A13 1.19208 0.00253 0.00086 0.00039 0.00125 1.19332 A14 2.12444 0.00020 -0.00003 -0.00001 -0.00004 2.12440 A15 2.14246 -0.00023 -0.00023 0.00005 -0.00018 2.14229 A16 1.56015 0.00132 -0.00014 0.00004 -0.00010 1.56005 A17 1.97703 0.00025 0.00024 -0.00003 0.00021 1.97724 A18 1.50615 0.00039 -0.00001 -0.00016 -0.00017 1.50598 A19 1.91058 -0.00251 0.00026 0.00006 0.00032 1.91090 A20 1.20641 0.00240 -0.00021 -0.00008 -0.00030 1.20611 A21 1.98617 -0.00203 0.00053 0.00021 0.00074 1.98691 A22 1.23485 0.00061 0.00012 -0.00003 0.00009 1.23494 A23 1.72724 0.00027 -0.00027 -0.00026 -0.00053 1.72671 A24 1.99353 -0.00024 -0.00012 -0.00008 -0.00020 1.99333 A25 2.12299 0.00042 -0.00017 0.00014 -0.00003 2.12295 A26 2.12713 0.00017 0.00021 -0.00004 0.00017 2.12730 A27 1.15434 0.00213 -0.00044 -0.00018 -0.00062 1.15372 A28 1.71907 0.00032 0.00052 0.00036 0.00087 1.71994 A29 1.24233 0.00062 -0.00068 -0.00031 -0.00099 1.24134 A30 2.00052 -0.00215 0.00012 -0.00012 0.00000 2.00053 A31 2.12597 0.00018 0.00002 -0.00004 -0.00002 2.12595 A32 2.12102 0.00046 -0.00013 0.00009 -0.00004 2.12099 A33 1.99280 -0.00025 0.00009 -0.00007 0.00003 1.99283 A34 1.14152 0.00226 -0.00008 0.00012 0.00003 1.14156 D1 0.00080 0.00002 -0.00044 -0.00021 -0.00065 0.00015 D2 -2.96570 -0.00003 -0.00051 -0.00026 -0.00077 -2.96647 D3 2.96525 0.00006 -0.00038 -0.00006 -0.00044 2.96481 D4 -0.00125 0.00001 -0.00044 -0.00012 -0.00056 -0.00181 D5 -2.98183 -0.00012 -0.00007 0.00010 0.00004 -2.98180 D6 0.49060 -0.00116 -0.00031 -0.00011 -0.00041 0.49019 D7 -1.49731 0.00121 0.00052 0.00022 0.00074 -1.49657 D8 -0.02351 -0.00008 0.00009 0.00021 0.00031 -0.02320 D9 -2.83426 -0.00112 -0.00014 0.00000 -0.00014 -2.83440 D10 1.46102 0.00125 0.00069 0.00033 0.00101 1.46203 D11 2.97699 0.00017 -0.00007 -0.00013 -0.00020 2.97679 D12 -0.48204 0.00111 -0.00011 -0.00008 -0.00020 -0.48224 D13 1.48881 -0.00109 0.00004 0.00003 0.00007 1.48888 D14 0.01657 0.00011 -0.00023 -0.00014 -0.00037 0.01620 D15 2.84073 0.00106 -0.00028 -0.00009 -0.00037 2.84036 D16 -1.47160 -0.00115 -0.00013 0.00002 -0.00011 -1.47171 D17 -1.69072 0.00030 0.00029 0.00007 0.00036 -1.69036 D18 1.75665 -0.00067 0.00006 -0.00011 -0.00006 1.75659 D19 0.10359 -0.00006 0.00044 0.00026 0.00070 0.10429 D20 1.94997 -0.00035 -0.00064 -0.00040 -0.00104 1.94893 D21 -2.20760 -0.00026 -0.00075 -0.00047 -0.00123 -2.20883 D22 -0.22781 -0.00007 -0.00094 -0.00058 -0.00152 -0.22933 D23 2.04220 -0.00057 -0.00083 -0.00034 -0.00117 2.04103 D24 -2.13253 -0.00050 -0.00094 -0.00048 -0.00143 -2.13396 D25 -0.23620 -0.00011 -0.00112 -0.00065 -0.00176 -0.23796 D26 1.67711 -0.00019 0.00017 0.00015 0.00032 1.67743 D27 -1.75769 0.00069 0.00009 0.00020 0.00028 -1.75741 D28 -0.10934 0.00007 0.00028 0.00003 0.00031 -0.10903 D29 -1.93663 0.00031 -0.00035 -0.00011 -0.00046 -1.93710 D30 2.21997 0.00023 -0.00033 -0.00011 -0.00044 2.21953 D31 0.24081 0.00004 -0.00060 -0.00003 -0.00062 0.24018 D32 0.24972 0.00007 -0.00058 -0.00001 -0.00060 0.24912 D33 2.14722 0.00046 -0.00079 -0.00016 -0.00095 2.14627 D34 -2.02860 0.00055 -0.00049 -0.00012 -0.00061 -2.02921 D35 -0.11537 0.00005 0.00027 0.00001 0.00029 -0.11508 D36 -1.48820 0.00019 -0.00001 0.00000 -0.00002 -1.48821 D37 1.94669 -0.00111 0.00024 -0.00005 0.00019 1.94688 D38 -0.00575 0.00005 0.00013 0.00016 0.00029 -0.00546 D39 -1.28110 -0.00086 0.00061 0.00031 0.00092 -1.28017 D40 2.19093 -0.00225 0.00065 0.00037 0.00102 2.19195 D41 -2.19162 0.00226 -0.00023 0.00002 -0.00022 -2.19183 D42 2.81622 0.00135 0.00025 0.00017 0.00042 2.81664 D43 0.00506 -0.00004 0.00029 0.00023 0.00052 0.00558 D44 1.26567 0.00092 0.00010 -0.00003 0.00007 1.26574 D45 -0.00968 0.00001 0.00059 0.00012 0.00071 -0.00897 D46 -2.82084 -0.00138 0.00062 0.00018 0.00081 -2.82003 D47 0.10940 -0.00003 0.00054 0.00031 0.00085 0.11026 D48 -1.95269 0.00114 -0.00021 -0.00017 -0.00038 -1.95307 D49 1.49594 -0.00021 -0.00017 -0.00012 -0.00028 1.49566 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002594 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-2.851041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223762 1.884658 0.015807 2 6 0 -1.955674 3.116548 0.013841 3 1 0 -0.146994 1.942819 0.174434 4 1 0 -1.389566 4.034677 0.170988 5 6 0 -1.866538 0.683456 0.032056 6 1 0 -1.330936 -0.245144 0.180314 7 1 0 -2.858351 0.544361 -0.386758 8 6 0 -3.317454 3.127194 0.026038 9 1 0 -3.877817 4.040449 0.175732 10 1 0 -3.914460 2.320228 -0.386302 11 6 0 -3.642780 2.062174 1.900215 12 1 0 -3.271998 2.948690 2.399826 13 1 0 -4.699539 2.092890 1.667724 14 6 0 -2.939320 0.895385 1.899338 15 1 0 -3.408832 -0.053960 1.673827 16 1 0 -1.984028 0.809443 2.403360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432917 0.000000 3 H 1.089942 2.162118 0.000000 4 H 2.161980 1.090016 2.433078 0.000000 5 C 1.362466 2.434792 2.136141 3.387844 0.000000 6 H 2.138833 3.423300 2.487756 4.280233 1.082196 7 H 2.151822 2.755259 3.101947 3.827626 1.085562 8 C 2.434655 1.361876 3.387710 2.135717 2.842014 9 H 3.423013 2.138793 4.280081 2.488262 3.916029 10 H 2.755226 2.151994 3.827618 3.102418 2.654812 11 C 3.071507 2.741612 3.900395 3.458029 2.923339 12 H 3.318280 2.730167 3.966081 3.112979 3.565520 13 H 3.853987 3.363331 4.793547 4.119062 3.561994 14 C 2.733038 3.075097 3.445214 3.904368 2.163912 15 H 3.358840 3.862556 4.107906 4.801345 2.370203 16 H 2.726629 3.321647 3.102796 3.967242 2.377553 6 7 8 9 10 6 H 0.000000 7 H 1.810493 0.000000 8 C 3.916978 2.655599 0.000000 9 H 4.985271 3.684880 1.081873 0.000000 10 H 3.684669 2.066173 1.085189 1.810078 0.000000 11 C 3.691395 2.854703 2.180055 2.634892 2.317016 12 H 4.346784 3.703641 2.380924 2.550598 2.927496 13 H 4.361912 3.163671 2.382241 2.587325 2.210668 14 C 2.615865 2.314306 2.938232 3.707158 2.864477 15 H 2.566084 2.215182 3.583754 4.385022 3.183797 16 H 2.545705 2.935893 3.577940 4.357541 3.713658 11 12 13 14 15 11 C 0.000000 12 H 1.083052 0.000000 13 H 1.082467 1.818307 0.000000 14 C 1.362443 2.139444 2.141502 0.000000 15 H 2.141029 3.092200 2.504980 1.082844 0.000000 16 H 2.138679 2.497049 3.092312 1.083516 1.818721 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 1.218814 0.771198 -0.288372 2 6 0 1.286433 -0.660120 -0.291024 3 1 0 1.768446 1.299381 -1.067411 4 1 0 1.883512 -1.130971 -1.072006 5 6 0 0.340816 1.433399 0.515943 6 1 0 0.177964 2.499181 0.422481 7 1 0 -0.009932 1.027051 1.459502 8 6 0 0.477026 -1.405346 0.511598 9 1 0 0.411250 -2.480617 0.412025 10 1 0 0.084663 -1.036948 1.453919 11 6 0 -1.453689 -0.742296 -0.253480 12 1 0 -1.223724 -1.302476 -1.151432 13 1 0 -1.903980 -1.332165 0.534572 14 6 0 -1.509780 0.618991 -0.255128 15 1 0 -2.014714 1.170358 0.528190 16 1 0 -1.331204 1.192253 -1.157064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611413 3.8131132 2.4250894 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 143.8475748823 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000026 0.000786 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110667019374 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0053 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 0.000040177 -0.000080099 0.000011904 2 6 -0.000106818 0.000052475 0.000012748 3 1 -0.000009153 0.000030221 -0.000011922 4 1 0.000024271 -0.000008649 -0.000002168 5 6 0.008545027 -0.001689636 -0.014916262 6 1 0.000003818 0.000017764 0.000029673 7 1 0.000012296 0.000010817 0.000065673 8 6 0.002486805 0.008008203 -0.014227587 9 1 0.000006918 0.000009490 0.000021127 10 1 0.000014627 0.000007677 0.000001864 11 6 -0.002459802 -0.008009797 0.014229451 12 1 -0.000000891 -0.000031671 0.000000343 13 1 0.000028003 -0.000013743 -0.000020609 14 6 -0.008536121 0.001688961 0.014906328 15 1 -0.000001655 0.000017503 -0.000025535 16 1 -0.000047503 -0.000009515 -0.000075025 ------------------------------------------------------------------- Cartesian Forces: Max 0.014916262 RMS 0.004877138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008310074 RMS 0.001633514 Search for a local minimum. Step number 13 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 DE= -4.97D-07 DEPred=-2.85D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.56D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00690 0.01137 0.01446 0.02068 0.02416 Eigenvalues --- 0.02554 0.02791 0.03122 0.03510 0.03883 Eigenvalues --- 0.04271 0.04578 0.04973 0.06854 0.08232 Eigenvalues --- 0.08938 0.09456 0.09619 0.10089 0.11522 Eigenvalues --- 0.12106 0.12108 0.12389 0.15743 0.17558 Eigenvalues --- 0.18702 0.31192 0.31524 0.33753 0.33778 Eigenvalues --- 0.35143 0.36566 0.37176 0.37234 0.37290 Eigenvalues --- 0.39854 0.43894 0.51908 0.53371 0.72007 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.75457716D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45807 -2.12957 0.45859 0.27691 -0.06400 Iteration 1 RMS(Cart)= 0.00067873 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70782 0.00099 -0.00002 0.00010 0.00009 2.70791 R2 2.05969 -0.00001 0.00004 -0.00004 0.00000 2.05969 R3 2.57469 0.00045 -0.00004 -0.00002 -0.00006 2.57463 R4 2.05983 0.00001 0.00008 -0.00004 0.00004 2.05987 R5 2.57357 0.00046 -0.00001 -0.00009 -0.00010 2.57347 R6 2.04505 -0.00001 -0.00004 0.00002 -0.00001 2.04504 R7 2.05141 0.00040 -0.00015 0.00004 -0.00012 2.05130 R8 4.08920 0.00831 0.00000 0.00000 0.00000 4.08920 R9 4.49292 0.00416 -0.00084 -0.00015 -0.00099 4.49193 R10 4.37340 0.00355 -0.00275 -0.00008 -0.00283 4.37058 R11 2.04444 0.00001 -0.00002 0.00004 0.00001 2.04446 R12 2.05071 0.00042 -0.00017 0.00005 -0.00012 2.05059 R13 4.11971 0.00798 0.00000 0.00000 0.00000 4.11971 R14 4.49929 0.00406 0.00058 0.00038 0.00096 4.50026 R15 4.37853 0.00345 0.00006 0.00027 0.00033 4.37886 R16 2.04667 -0.00017 -0.00009 -0.00001 -0.00010 2.04657 R17 2.04557 -0.00002 -0.00015 0.00007 -0.00008 2.04549 R18 2.57464 -0.00097 -0.00005 0.00001 -0.00004 2.57461 R19 2.04628 -0.00001 -0.00005 0.00004 -0.00001 2.04627 R20 2.04755 -0.00021 -0.00023 0.00001 -0.00022 2.04733 A1 2.04759 -0.00025 -0.00011 -0.00008 -0.00018 2.04741 A2 2.11413 0.00044 0.00008 0.00000 0.00007 2.11420 A3 2.10759 -0.00018 0.00011 0.00005 0.00016 2.10775 A4 2.04728 -0.00027 -0.00012 -0.00007 -0.00018 2.04710 A5 2.11467 0.00051 0.00010 -0.00001 0.00009 2.11477 A6 2.10766 -0.00023 0.00006 0.00005 0.00011 2.10777 A7 2.12310 0.00023 -0.00010 -0.00003 -0.00012 2.12298 A8 2.14052 -0.00021 0.00013 0.00006 0.00019 2.14071 A9 1.55929 0.00131 0.00089 0.00019 0.00107 1.56036 A10 1.97696 0.00025 0.00016 -0.00001 0.00015 1.97711 A11 1.50404 0.00045 -0.00014 -0.00023 -0.00037 1.50367 A12 1.92456 -0.00264 -0.00148 -0.00008 -0.00156 1.92300 A13 1.19332 0.00251 0.00120 0.00003 0.00123 1.19456 A14 2.12440 0.00020 -0.00010 -0.00003 -0.00013 2.12427 A15 2.14229 -0.00021 -0.00016 0.00009 -0.00007 2.14222 A16 1.56005 0.00131 -0.00005 -0.00013 -0.00018 1.55987 A17 1.97724 0.00024 0.00031 -0.00003 0.00028 1.97752 A18 1.50598 0.00039 -0.00020 -0.00008 -0.00028 1.50570 A19 1.91090 -0.00251 0.00006 0.00009 0.00015 1.91105 A20 1.20611 0.00239 -0.00001 -0.00012 -0.00013 1.20597 A21 1.98691 -0.00203 0.00036 0.00020 0.00056 1.98746 A22 1.23494 0.00060 -0.00003 -0.00017 -0.00020 1.23473 A23 1.72671 0.00027 -0.00051 -0.00007 -0.00057 1.72614 A24 1.99333 -0.00023 0.00007 0.00000 0.00007 1.99340 A25 2.12295 0.00043 -0.00002 0.00010 0.00007 2.12303 A26 2.12730 0.00016 0.00003 -0.00010 -0.00007 2.12723 A27 1.15372 0.00214 -0.00025 -0.00016 -0.00041 1.15331 A28 1.71994 0.00031 0.00070 0.00012 0.00082 1.72076 A29 1.24134 0.00063 -0.00075 -0.00013 -0.00088 1.24046 A30 2.00053 -0.00215 -0.00031 -0.00012 -0.00042 2.00010 A31 2.12595 0.00017 -0.00005 -0.00011 -0.00016 2.12579 A32 2.12099 0.00047 -0.00003 0.00012 0.00009 2.12107 A33 1.99283 -0.00025 0.00015 0.00000 0.00016 1.99299 A34 1.14156 0.00226 0.00037 0.00007 0.00044 1.14199 D1 0.00015 0.00002 -0.00056 -0.00006 -0.00062 -0.00047 D2 -2.96647 -0.00003 -0.00084 0.00010 -0.00074 -2.96721 D3 2.96481 0.00006 -0.00007 -0.00021 -0.00028 2.96453 D4 -0.00181 0.00001 -0.00035 -0.00005 -0.00040 -0.00221 D5 -2.98180 -0.00012 0.00024 0.00012 0.00035 -2.98144 D6 0.49019 -0.00116 -0.00053 0.00002 -0.00050 0.48969 D7 -1.49657 0.00120 0.00063 -0.00003 0.00059 -1.49597 D8 -0.02320 -0.00008 0.00073 -0.00005 0.00067 -0.02253 D9 -2.83440 -0.00112 -0.00003 -0.00015 -0.00018 -2.83458 D10 1.46203 0.00124 0.00112 -0.00020 0.00092 1.46295 D11 2.97679 0.00017 -0.00032 -0.00014 -0.00045 2.97634 D12 -0.48224 0.00112 -0.00005 -0.00001 -0.00006 -0.48230 D13 1.48888 -0.00109 -0.00006 0.00004 -0.00002 1.48886 D14 0.01620 0.00012 -0.00059 0.00004 -0.00055 0.01565 D15 2.84036 0.00106 -0.00033 0.00017 -0.00016 2.84020 D16 -1.47171 -0.00114 -0.00033 0.00021 -0.00012 -1.47182 D17 -1.69036 0.00030 0.00032 -0.00001 0.00031 -1.69006 D18 1.75659 -0.00066 -0.00034 -0.00010 -0.00043 1.75616 D19 0.10429 -0.00006 0.00044 0.00020 0.00065 0.10494 D20 1.94893 -0.00036 -0.00076 -0.00032 -0.00108 1.94785 D21 -2.20883 -0.00026 -0.00093 -0.00035 -0.00128 -2.21011 D22 -0.22933 -0.00006 -0.00094 -0.00044 -0.00138 -0.23071 D23 2.04103 -0.00056 -0.00082 -0.00029 -0.00111 2.03992 D24 -2.13396 -0.00049 -0.00106 -0.00044 -0.00150 -2.13546 D25 -0.23796 -0.00010 -0.00111 -0.00046 -0.00156 -0.23952 D26 1.67743 -0.00019 0.00024 -0.00004 0.00020 1.67763 D27 -1.75741 0.00068 0.00042 0.00008 0.00050 -1.75691 D28 -0.10903 0.00007 0.00034 0.00002 0.00036 -0.10868 D29 -1.93710 0.00030 -0.00053 -0.00008 -0.00062 -1.93771 D30 2.21953 0.00023 -0.00045 -0.00007 -0.00052 2.21901 D31 0.24018 0.00004 -0.00072 -0.00002 -0.00074 0.23945 D32 0.24912 0.00007 -0.00071 -0.00001 -0.00071 0.24841 D33 2.14627 0.00047 -0.00072 -0.00011 -0.00083 2.14545 D34 -2.02921 0.00054 -0.00053 -0.00019 -0.00072 -2.02993 D35 -0.11508 0.00005 0.00033 0.00001 0.00034 -0.11474 D36 -1.48821 0.00019 0.00021 0.00013 0.00035 -1.48786 D37 1.94688 -0.00111 -0.00007 0.00017 0.00010 1.94698 D38 -0.00546 0.00006 0.00032 0.00019 0.00051 -0.00495 D39 -1.28017 -0.00087 0.00078 0.00027 0.00105 -1.27912 D40 2.19195 -0.00225 0.00050 0.00021 0.00071 2.19266 D41 -2.19183 0.00226 0.00029 -0.00007 0.00022 -2.19162 D42 2.81664 0.00134 0.00075 0.00001 0.00076 2.81740 D43 0.00558 -0.00004 0.00047 -0.00005 0.00042 0.00599 D44 1.26574 0.00092 -0.00003 -0.00004 -0.00008 1.26567 D45 -0.00897 0.00000 0.00043 0.00004 0.00046 -0.00850 D46 -2.82003 -0.00138 0.00015 -0.00003 0.00013 -2.81990 D47 0.11026 -0.00004 0.00055 0.00021 0.00076 0.11102 D48 -1.95307 0.00115 -0.00015 0.00005 -0.00010 -1.95317 D49 1.49566 -0.00020 -0.00037 0.00002 -0.00036 1.49530 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002504 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.594075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223614 1.884810 0.015584 2 6 0 -1.955847 3.116563 0.013653 3 1 0 -0.146755 1.943493 0.173396 4 1 0 -1.389744 4.034756 0.170606 5 6 0 -1.865991 0.683437 0.032413 6 1 0 -1.329959 -0.244857 0.180981 7 1 0 -2.858074 0.543844 -0.385433 8 6 0 -3.317573 3.127009 0.025998 9 1 0 -3.877936 4.040200 0.176140 10 1 0 -3.914409 2.319976 -0.386292 11 6 0 -3.642665 2.062397 1.900448 12 1 0 -3.271386 2.948514 2.400283 13 1 0 -4.699336 2.093769 1.667841 14 6 0 -2.939898 0.895214 1.899065 15 1 0 -3.409994 -0.053603 1.672578 16 1 0 -1.984868 0.808344 2.403179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432963 0.000000 3 H 1.089942 2.162041 0.000000 4 H 2.161920 1.090039 2.432778 0.000000 5 C 1.362435 2.434857 2.136209 3.387808 0.000000 6 H 2.138726 3.423285 2.487751 4.280043 1.082189 7 H 2.151851 2.755389 3.102025 3.827746 1.085500 8 C 2.434714 1.361822 3.387702 2.135753 2.842213 9 H 3.422997 2.138676 4.279941 2.488204 3.916176 10 H 2.755222 2.151853 3.827558 3.102343 2.655106 11 C 3.071817 2.741646 3.901056 3.458065 2.923638 12 H 3.318377 2.730364 3.966411 3.113191 3.565461 13 H 3.854123 3.362913 4.793949 4.118561 3.562514 14 C 2.733575 3.075309 3.446515 3.904775 2.163912 15 H 3.359067 3.862192 4.109095 4.801250 2.370087 16 H 2.727434 3.322431 3.104698 3.968411 2.377028 6 7 8 9 10 6 H 0.000000 7 H 1.810528 0.000000 8 C 3.917156 2.655778 0.000000 9 H 4.985371 3.685104 1.081881 0.000000 10 H 3.685044 2.066516 1.085126 1.810201 0.000000 11 C 3.691694 2.854267 2.180058 2.634445 2.317190 12 H 4.346500 3.703172 2.381433 2.550783 2.928060 13 H 4.362640 3.163614 2.381702 2.586206 2.210598 14 C 2.616005 2.312810 2.938015 3.706659 2.863996 15 H 2.566707 2.212910 3.582745 4.383779 3.182335 16 H 2.544858 2.934077 3.578170 4.357556 3.713395 11 12 13 14 15 11 C 0.000000 12 H 1.082999 0.000000 13 H 1.082425 1.818268 0.000000 14 C 1.362424 2.139426 2.141407 0.000000 15 H 2.140914 3.092163 2.504722 1.082839 0.000000 16 H 2.138616 2.497091 3.092147 1.083401 1.818712 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 1.220046 0.769732 -0.288233 2 6 0 1.285714 -0.661723 -0.290686 3 1 0 1.771211 1.296914 -1.066866 4 1 0 1.882476 -1.133314 -1.071495 5 6 0 0.342509 1.433294 0.515411 6 1 0 0.181082 2.499235 0.421361 7 1 0 -0.009848 1.027588 1.458574 8 6 0 0.475198 -1.405818 0.511777 9 1 0 0.407829 -2.480968 0.411881 10 1 0 0.083211 -1.036827 1.453950 11 6 0 -1.454548 -0.740711 -0.253969 12 1 0 -1.225172 -1.300549 -1.152220 13 1 0 -1.905213 -1.330563 0.533824 14 6 0 -1.509253 0.620615 -0.254682 15 1 0 -2.013070 1.171831 0.529453 16 1 0 -1.330506 1.194317 -1.156167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3613495 3.8128847 2.4247523 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 143.8474551331 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000045 0.000587 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110666660778 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0053 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 0.000029246 -0.000057273 -0.000007183 2 6 -0.000046422 0.000042773 0.000007340 3 1 -0.000010500 0.000012902 0.000001860 4 1 0.000010231 -0.000010251 0.000003021 5 6 0.008579632 -0.001674188 -0.014902208 6 1 0.000001950 0.000005614 0.000014908 7 1 0.000006332 0.000005891 0.000002034 8 6 0.002482854 0.008044119 -0.014204352 9 1 -0.000006079 0.000007940 -0.000003601 10 1 -0.000012324 -0.000006889 -0.000005090 11 6 -0.002449374 -0.008039730 0.014211353 12 1 0.000008623 -0.000012741 0.000009537 13 1 -0.000002153 -0.000008282 -0.000013939 14 6 -0.008587295 0.001703557 0.014935069 15 1 -0.000004830 0.000001310 -0.000003286 16 1 0.000000110 -0.000014751 -0.000045464 ------------------------------------------------------------------- Cartesian Forces: Max 0.014935069 RMS 0.004880737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008327543 RMS 0.001636195 Search for a local minimum. Step number 14 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 DE= -3.59D-07 DEPred=-1.59D-07 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.39D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00615 0.01123 0.01321 0.02104 0.02300 Eigenvalues --- 0.02555 0.02823 0.02959 0.03513 0.03809 Eigenvalues --- 0.04274 0.04578 0.05016 0.06846 0.08275 Eigenvalues --- 0.08915 0.09229 0.09722 0.10349 0.11497 Eigenvalues --- 0.12036 0.12158 0.12356 0.15752 0.16013 Eigenvalues --- 0.18537 0.31199 0.31260 0.33734 0.33833 Eigenvalues --- 0.35196 0.36309 0.37005 0.37234 0.37244 Eigenvalues --- 0.37414 0.43856 0.50181 0.54052 0.70442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.73623456D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66443 -1.07437 0.44377 0.03801 -0.07185 Iteration 1 RMS(Cart)= 0.00029858 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70791 0.00099 0.00013 0.00001 0.00014 2.70805 R2 2.05969 -0.00001 -0.00004 0.00000 -0.00004 2.05965 R3 2.57463 0.00045 -0.00006 -0.00001 -0.00007 2.57456 R4 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05987 R5 2.57347 0.00050 -0.00010 0.00004 -0.00006 2.57341 R6 2.04504 0.00000 -0.00002 0.00001 -0.00001 2.04504 R7 2.05130 0.00043 -0.00002 0.00000 -0.00002 2.05128 R8 4.08920 0.00833 0.00000 0.00000 0.00000 4.08920 R9 4.49193 0.00417 -0.00041 -0.00027 -0.00068 4.49125 R10 4.37058 0.00359 -0.00086 0.00001 -0.00086 4.36972 R11 2.04446 0.00001 0.00003 0.00002 0.00004 2.04450 R12 2.05059 0.00045 -0.00004 0.00004 0.00000 2.05059 R13 4.11971 0.00799 0.00000 0.00000 0.00000 4.11971 R14 4.50026 0.00406 0.00034 0.00011 0.00045 4.50071 R15 4.37886 0.00345 0.00013 0.00005 0.00017 4.37903 R16 2.04657 -0.00014 -0.00007 0.00002 -0.00006 2.04652 R17 2.04549 0.00000 -0.00003 0.00004 0.00001 2.04550 R18 2.57461 -0.00096 0.00000 -0.00003 -0.00003 2.57458 R19 2.04627 0.00000 -0.00001 0.00002 0.00001 2.04628 R20 2.04733 -0.00017 -0.00011 0.00002 -0.00008 2.04725 A1 2.04741 -0.00023 -0.00016 0.00002 -0.00014 2.04727 A2 2.11420 0.00044 -0.00003 0.00000 -0.00004 2.11417 A3 2.10775 -0.00020 0.00021 -0.00003 0.00018 2.10793 A4 2.04710 -0.00025 -0.00018 -0.00001 -0.00018 2.04692 A5 2.11477 0.00051 0.00001 0.00001 0.00002 2.11479 A6 2.10777 -0.00024 0.00016 -0.00001 0.00015 2.10792 A7 2.12298 0.00023 -0.00003 -0.00001 -0.00003 2.12294 A8 2.14071 -0.00021 0.00001 0.00000 0.00001 2.14072 A9 1.56036 0.00131 0.00033 0.00011 0.00045 1.56081 A10 1.97711 0.00024 0.00010 0.00000 0.00011 1.97722 A11 1.50367 0.00045 -0.00017 -0.00014 -0.00031 1.50336 A12 1.92300 -0.00262 -0.00048 0.00001 -0.00046 1.92254 A13 1.19456 0.00250 0.00038 0.00000 0.00037 1.19493 A14 2.12427 0.00021 -0.00004 0.00000 -0.00004 2.12424 A15 2.14222 -0.00021 0.00002 0.00005 0.00007 2.14228 A16 1.55987 0.00130 -0.00015 -0.00009 -0.00024 1.55962 A17 1.97752 0.00023 0.00006 -0.00004 0.00002 1.97754 A18 1.50570 0.00040 -0.00003 0.00006 0.00003 1.50573 A19 1.91105 -0.00252 0.00006 0.00002 0.00007 1.91113 A20 1.20597 0.00239 -0.00005 -0.00002 -0.00007 1.20590 A21 1.98746 -0.00204 0.00021 0.00006 0.00028 1.98774 A22 1.23473 0.00061 -0.00011 -0.00007 -0.00018 1.23455 A23 1.72614 0.00028 -0.00023 -0.00003 -0.00026 1.72588 A24 1.99340 -0.00024 0.00008 0.00003 0.00010 1.99350 A25 2.12303 0.00042 0.00004 0.00001 0.00005 2.12307 A26 2.12723 0.00017 -0.00008 -0.00003 -0.00011 2.12712 A27 1.15331 0.00214 -0.00015 -0.00005 -0.00020 1.15311 A28 1.72076 0.00030 0.00022 0.00007 0.00029 1.72105 A29 1.24046 0.00064 -0.00020 -0.00002 -0.00022 1.24024 A30 2.00010 -0.00216 -0.00017 -0.00018 -0.00034 1.99976 A31 2.12579 0.00017 -0.00007 -0.00004 -0.00011 2.12568 A32 2.12107 0.00047 0.00005 0.00007 0.00012 2.12119 A33 1.99299 -0.00026 0.00005 0.00000 0.00005 1.99303 A34 1.14199 0.00226 0.00018 0.00012 0.00030 1.14229 D1 -0.00047 0.00002 -0.00020 0.00005 -0.00015 -0.00062 D2 -2.96721 -0.00003 -0.00023 0.00011 -0.00012 -2.96733 D3 2.96453 0.00006 -0.00009 -0.00006 -0.00015 2.96438 D4 -0.00221 0.00001 -0.00011 0.00000 -0.00011 -0.00232 D5 -2.98144 -0.00013 0.00011 0.00007 0.00018 -2.98126 D6 0.48969 -0.00116 -0.00022 0.00007 -0.00015 0.48954 D7 -1.49597 0.00119 0.00012 -0.00003 0.00010 -1.49588 D8 -0.02253 -0.00009 0.00020 -0.00004 0.00016 -0.02237 D9 -2.83458 -0.00112 -0.00014 -0.00004 -0.00018 -2.83476 D10 1.46295 0.00123 0.00020 -0.00014 0.00007 1.46301 D11 2.97634 0.00018 -0.00010 -0.00001 -0.00011 2.97623 D12 -0.48230 0.00112 0.00006 0.00001 0.00007 -0.48223 D13 1.48886 -0.00109 0.00002 -0.00002 0.00001 1.48887 D14 0.01565 0.00013 -0.00009 0.00005 -0.00004 0.01561 D15 2.84020 0.00107 0.00007 0.00007 0.00014 2.84034 D16 -1.47182 -0.00114 0.00003 0.00004 0.00008 -1.47174 D17 -1.69006 0.00030 0.00010 -0.00006 0.00004 -1.69001 D18 1.75616 -0.00066 -0.00019 -0.00006 -0.00025 1.75592 D19 0.10494 -0.00006 0.00019 0.00010 0.00029 0.10523 D20 1.94785 -0.00036 -0.00036 -0.00015 -0.00051 1.94735 D21 -2.21011 -0.00026 -0.00041 -0.00016 -0.00056 -2.21067 D22 -0.23071 -0.00006 -0.00040 -0.00020 -0.00060 -0.23132 D23 2.03992 -0.00056 -0.00033 -0.00015 -0.00048 2.03944 D24 -2.13546 -0.00049 -0.00047 -0.00022 -0.00068 -2.13614 D25 -0.23952 -0.00010 -0.00045 -0.00019 -0.00064 -0.24016 D26 1.67763 -0.00020 0.00001 -0.00004 -0.00004 1.67759 D27 -1.75691 0.00067 0.00014 -0.00002 0.00012 -1.75679 D28 -0.10868 0.00007 0.00015 0.00003 0.00019 -0.10849 D29 -1.93771 0.00030 -0.00028 -0.00009 -0.00038 -1.93809 D30 2.21901 0.00022 -0.00026 -0.00009 -0.00036 2.21865 D31 0.23945 0.00004 -0.00032 -0.00007 -0.00039 0.23906 D32 0.24841 0.00008 -0.00031 -0.00007 -0.00038 0.24803 D33 2.14545 0.00047 -0.00031 -0.00008 -0.00039 2.14506 D34 -2.02993 0.00055 -0.00031 -0.00010 -0.00042 -2.03035 D35 -0.11474 0.00005 0.00015 0.00003 0.00018 -0.11457 D36 -1.48786 0.00019 0.00016 0.00008 0.00024 -1.48762 D37 1.94698 -0.00111 0.00004 0.00006 0.00011 1.94709 D38 -0.00495 0.00006 0.00025 0.00015 0.00040 -0.00455 D39 -1.27912 -0.00088 0.00034 0.00013 0.00047 -1.27865 D40 2.19266 -0.00226 0.00024 0.00002 0.00027 2.19293 D41 -2.19162 0.00227 0.00014 0.00008 0.00022 -2.19140 D42 2.81740 0.00133 0.00024 0.00006 0.00030 2.81769 D43 0.00599 -0.00005 0.00014 -0.00005 0.00009 0.00608 D44 1.26567 0.00094 -0.00001 0.00005 0.00003 1.26570 D45 -0.00850 0.00000 0.00008 0.00003 0.00011 -0.00839 D46 -2.81990 -0.00138 -0.00002 -0.00008 -0.00010 -2.82000 D47 0.11102 -0.00004 0.00022 0.00009 0.00031 0.11133 D48 -1.95317 0.00116 0.00002 0.00009 0.00011 -1.95306 D49 1.49530 -0.00019 -0.00005 0.00000 -0.00005 1.49525 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-5.653154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.433 -DE/DX = 0.001 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3624 -DE/DX = 0.0004 ! ! R4 R(2,4) 1.09 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3618 -DE/DX = 0.0005 ! ! R6 R(5,6) 1.0822 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0855 -DE/DX = 0.0004 ! ! R8 R(5,14) 2.1639 -DE/DX = 0.0083 ! ! R9 R(5,16) 2.377 -DE/DX = 0.0042 ! ! R10 R(7,14) 2.3128 -DE/DX = 0.0036 ! ! R11 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0851 -DE/DX = 0.0005 ! ! R13 R(8,11) 2.1801 -DE/DX = 0.008 ! ! R14 R(8,12) 2.3814 -DE/DX = 0.0041 ! ! R15 R(10,11) 2.3172 -DE/DX = 0.0035 ! ! R16 R(11,12) 1.083 -DE/DX = -0.0001 ! ! R17 R(11,13) 1.0824 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3624 -DE/DX = -0.001 ! ! R19 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0834 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 117.308 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 121.135 -DE/DX = 0.0004 ! ! A3 A(3,1,5) 120.7651 -DE/DX = -0.0002 ! ! A4 A(1,2,4) 117.2901 -DE/DX = -0.0003 ! ! A5 A(1,2,8) 121.1672 -DE/DX = 0.0005 ! ! A6 A(4,2,8) 120.7664 -DE/DX = -0.0002 ! ! A7 A(1,5,6) 121.6375 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 122.6535 -DE/DX = -0.0002 ! ! A9 A(1,5,16) 89.402 -DE/DX = 0.0013 ! ! A10 A(6,5,7) 113.2803 -DE/DX = 0.0002 ! ! A11 A(6,5,16) 86.1539 -DE/DX = 0.0004 ! ! A12 A(7,5,16) 110.18 -DE/DX = -0.0026 ! ! A13 A(5,7,14) 68.4431 -DE/DX = 0.0025 ! ! A14 A(2,8,9) 121.7119 -DE/DX = 0.0002 ! ! A15 A(2,8,10) 122.74 -DE/DX = -0.0002 ! ! A16 A(2,8,12) 89.3737 -DE/DX = 0.0013 ! ! A17 A(9,8,10) 113.3038 -DE/DX = 0.0002 ! ! A18 A(9,8,12) 86.2702 -DE/DX = 0.0004 ! ! A19 A(10,8,12) 109.4952 -DE/DX = -0.0025 ! ! A20 A(8,10,11) 69.0973 -DE/DX = 0.0024 ! ! A21 A(10,11,12) 113.8733 -DE/DX = -0.002 ! ! A22 A(10,11,13) 70.7449 -DE/DX = 0.0006 ! ! A23 A(10,11,14) 98.9006 -DE/DX = 0.0003 ! ! A24 A(12,11,13) 114.2132 -DE/DX = -0.0002 ! ! A25 A(12,11,14) 121.6404 -DE/DX = 0.0004 ! ! A26 A(13,11,14) 121.8813 -DE/DX = 0.0002 ! ! A27 A(8,12,11) 66.0797 -DE/DX = 0.0021 ! ! A28 A(7,14,11) 98.5924 -DE/DX = 0.0003 ! ! A29 A(7,14,15) 71.0731 -DE/DX = 0.0006 ! ! A30 A(7,14,16) 114.5976 -DE/DX = -0.0022 ! ! A31 A(11,14,15) 121.7989 -DE/DX = 0.0002 ! ! A32 A(11,14,16) 121.5284 -DE/DX = 0.0005 ! ! A33 A(15,14,16) 114.1896 -DE/DX = -0.0003 ! ! A34 A(5,16,14) 65.4314 -DE/DX = 0.0023 ! ! D1 D(3,1,2,4) -0.0269 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -170.0085 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.8551 -DE/DX = 0.0001 ! ! D4 D(5,1,2,8) -0.1265 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -170.8242 -DE/DX = -0.0001 ! ! D6 D(2,1,5,7) 28.057 -DE/DX = -0.0012 ! ! D7 D(2,1,5,16) -85.7128 -DE/DX = 0.0012 ! ! D8 D(3,1,5,6) -1.2908 -DE/DX = -0.0001 ! ! D9 D(3,1,5,7) -162.4096 -DE/DX = -0.0011 ! ! D10 D(3,1,5,16) 83.8206 -DE/DX = 0.0012 ! ! D11 D(1,2,8,9) 170.5315 -DE/DX = 0.0002 ! ! D12 D(1,2,8,10) -27.6338 -DE/DX = 0.0011 ! ! D13 D(1,2,8,12) 85.3055 -DE/DX = -0.0011 ! ! D14 D(4,2,8,9) 0.8968 -DE/DX = 0.0001 ! ! D15 D(4,2,8,10) 162.7315 -DE/DX = 0.0011 ! ! D16 D(4,2,8,12) -84.3292 -DE/DX = -0.0011 ! ! D17 D(1,5,7,14) -96.833 -DE/DX = 0.0003 ! ! D18 D(6,5,7,14) 100.6206 -DE/DX = -0.0007 ! ! D19 D(16,5,7,14) 6.0126 -DE/DX = -0.0001 ! ! D20 D(1,5,16,14) 111.6038 -DE/DX = -0.0004 ! ! D21 D(6,5,16,14) -126.6297 -DE/DX = -0.0003 ! ! D22 D(7,5,16,14) -13.2189 -DE/DX = -0.0001 ! ! D23 D(5,7,14,11) 116.879 -DE/DX = -0.0006 ! ! D24 D(5,7,14,15) -122.3526 -DE/DX = -0.0005 ! ! D25 D(5,7,14,16) -13.7237 -DE/DX = -0.0001 ! ! D26 D(2,8,10,11) 96.121 -DE/DX = -0.0002 ! ! D27 D(9,8,10,11) -100.6634 -DE/DX = 0.0007 ! ! D28 D(12,8,10,11) -6.2267 -DE/DX = 0.0001 ! ! D29 D(2,8,12,11) -111.0229 -DE/DX = 0.0003 ! ! D30 D(9,8,12,11) 127.1399 -DE/DX = 0.0002 ! ! D31 D(10,8,12,11) 13.7192 -DE/DX = 0.0 ! ! D32 D(8,10,11,12) 14.2329 -DE/DX = 0.0001 ! ! D33 D(8,10,11,13) 122.9249 -DE/DX = 0.0005 ! ! D34 D(8,10,11,14) -116.3065 -DE/DX = 0.0006 ! ! D35 D(10,11,12,8) -6.5743 -DE/DX = 0.0 ! ! D36 D(13,11,12,8) -85.2484 -DE/DX = 0.0002 ! ! D37 D(14,11,12,8) 111.5539 -DE/DX = -0.0011 ! ! D38 D(10,11,14,7) -0.2838 -DE/DX = 0.0001 ! ! D39 D(10,11,14,15) -73.2884 -DE/DX = -0.0009 ! ! D40 D(10,11,14,16) 125.6301 -DE/DX = -0.0023 ! ! D41 D(12,11,14,7) -125.5705 -DE/DX = 0.0023 ! ! D42 D(12,11,14,15) 161.4249 -DE/DX = 0.0013 ! ! D43 D(12,11,14,16) 0.3435 -DE/DX = 0.0 ! ! D44 D(13,11,14,7) 72.5174 -DE/DX = 0.0009 ! ! D45 D(13,11,14,15) -0.4872 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -161.5686 -DE/DX = -0.0014 ! ! D47 D(7,14,16,5) 6.3609 -DE/DX = 0.0 ! ! D48 D(11,14,16,5) -111.9083 -DE/DX = 0.0012 ! ! D49 D(15,14,16,5) 85.6745 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223614 1.884810 0.015584 2 6 0 -1.955847 3.116563 0.013653 3 1 0 -0.146755 1.943493 0.173396 4 1 0 -1.389744 4.034756 0.170606 5 6 0 -1.865991 0.683437 0.032413 6 1 0 -1.329959 -0.244857 0.180981 7 1 0 -2.858074 0.543844 -0.385433 8 6 0 -3.317573 3.127009 0.025998 9 1 0 -3.877936 4.040200 0.176140 10 1 0 -3.914409 2.319976 -0.386292 11 6 0 -3.642665 2.062397 1.900448 12 1 0 -3.271386 2.948514 2.400283 13 1 0 -4.699336 2.093769 1.667841 14 6 0 -2.939898 0.895214 1.899065 15 1 0 -3.409994 -0.053603 1.672578 16 1 0 -1.984868 0.808344 2.403179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432963 0.000000 3 H 1.089942 2.162041 0.000000 4 H 2.161920 1.090039 2.432778 0.000000 5 C 1.362435 2.434857 2.136209 3.387808 0.000000 6 H 2.138726 3.423285 2.487751 4.280043 1.082189 7 H 2.151851 2.755389 3.102025 3.827746 1.085500 8 C 2.434714 1.361822 3.387702 2.135753 2.842213 9 H 3.422997 2.138676 4.279941 2.488204 3.916176 10 H 2.755222 2.151853 3.827558 3.102343 2.655106 11 C 3.071817 2.741646 3.901056 3.458065 2.923638 12 H 3.318377 2.730364 3.966411 3.113191 3.565461 13 H 3.854123 3.362913 4.793949 4.118561 3.562514 14 C 2.733575 3.075309 3.446515 3.904775 2.163912 15 H 3.359067 3.862192 4.109095 4.801250 2.370087 16 H 2.727434 3.322431 3.104698 3.968411 2.377028 6 7 8 9 10 6 H 0.000000 7 H 1.810528 0.000000 8 C 3.917156 2.655778 0.000000 9 H 4.985371 3.685104 1.081881 0.000000 10 H 3.685044 2.066516 1.085126 1.810201 0.000000 11 C 3.691694 2.854267 2.180058 2.634445 2.317190 12 H 4.346500 3.703172 2.381433 2.550783 2.928060 13 H 4.362640 3.163614 2.381702 2.586206 2.210598 14 C 2.616005 2.312810 2.938015 3.706659 2.863996 15 H 2.566707 2.212910 3.582745 4.383779 3.182335 16 H 2.544858 2.934077 3.578170 4.357556 3.713395 11 12 13 14 15 11 C 0.000000 12 H 1.082999 0.000000 13 H 1.082425 1.818268 0.000000 14 C 1.362424 2.139426 2.141407 0.000000 15 H 2.140914 3.092163 2.504722 1.082839 0.000000 16 H 2.138616 2.497091 3.092147 1.083401 1.818712 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 1.220046 0.769732 -0.288233 2 6 0 1.285714 -0.661723 -0.290686 3 1 0 1.771211 1.296914 -1.066866 4 1 0 1.882476 -1.133314 -1.071495 5 6 0 0.342509 1.433294 0.515411 6 1 0 0.181082 2.499235 0.421361 7 1 0 -0.009848 1.027588 1.458574 8 6 0 0.475198 -1.405818 0.511777 9 1 0 0.407829 -2.480968 0.411881 10 1 0 0.083211 -1.036827 1.453950 11 6 0 -1.454548 -0.740711 -0.253969 12 1 0 -1.225172 -1.300549 -1.152220 13 1 0 -1.905213 -1.330563 0.533824 14 6 0 -1.509253 0.620615 -0.254682 15 1 0 -2.013070 1.171831 0.529453 16 1 0 -1.330506 1.194317 -1.156167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3613495 3.8128847 2.4247523 ********************************************************************** 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 -- -1.05931 -0.95623 -0.93177 -0.80528 -0.75239 Alpha occ. eigenvalues -- -0.65902 -0.62053 -0.58887 -0.53490 -0.51433 Alpha occ. eigenvalues -- -0.50590 -0.46103 -0.45747 -0.43956 -0.42884 Alpha occ. eigenvalues -- -0.33246 -0.33071 Alpha virt. eigenvalues -- 0.01661 0.03571 0.09450 0.17908 0.19498 Alpha virt. eigenvalues -- 0.20998 0.21413 0.21672 0.21957 0.22268 Alpha virt. eigenvalues -- 0.22871 0.23644 0.23666 0.23911 0.24589 Alpha virt. eigenvalues -- 0.24595 0.24912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144476 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862717 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862893 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.276309 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863015 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848187 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848052 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854707 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861710 0.000000 0.000000 0.000000 14 C 0.000000 4.285358 0.000000 0.000000 15 H 0.000000 0.000000 0.861617 0.000000 16 H 0.000000 0.000000 0.000000 0.854867 Mulliken charges: 1 1 C -0.147134 2 C -0.144476 3 H 0.137283 4 H 0.137107 5 C -0.276309 6 H 0.136985 7 H 0.151813 8 C -0.279031 9 H 0.137218 10 H 0.151948 11 C -0.287144 12 H 0.145293 13 H 0.138290 14 C -0.285358 15 H 0.138383 16 H 0.145133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009851 2 C -0.007370 5 C 0.012488 8 C 0.010135 11 C -0.003561 14 C -0.001841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3841 Y= -0.0052 Z= 0.1418 Tot= 0.4095 N-N= 1.438474551331D+02 E-N=-2.456879859326D+02 KE=-2.102839068077D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|CT1515|26-Nov-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.2236141445,1.8848104513,0.0155838572 |C,-1.955846624,3.116563235,0.0136529351|H,-0.1467550559,1.9434932452, 0.1733962364|H,-1.3897440606,4.0347560349,0.1706058372|C,-1.8659910422 ,0.6834374032,0.032413087|H,-1.3299585406,-0.2448569424,0.1809806052|H ,-2.8580737004,0.5438440008,-0.3854334393|C,-3.3175728964,3.1270093579 ,0.0259977393|H,-3.8779360473,4.0401998931,0.1761398316|H,-3.914408517 8,2.3199762127,-0.3862915262|C,-3.6426653509,2.0623966158,1.900448471| H,-3.2713864216,2.9485137281,2.4002831634|H,-4.6993360814,2.0937691342 ,1.6678411441|C,-2.9398976308,0.8952141316,1.8990650225|H,-3.409993691 8,-0.0536027396,1.6725779177|H,-1.9848679237,0.8083444183,2.4031785077 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.1106667|RMSD=7.935e-009|RMSF =4.881e-003|Dipole=-0.1239641,-0.0793856,0.0654674|PG=C01 [X(C6H10)]|| @ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:39:59 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2236141445,1.8848104513,0.0155838572 C,0,-1.955846624,3.116563235,0.0136529351 H,0,-0.1467550559,1.9434932452,0.1733962364 H,0,-1.3897440606,4.0347560349,0.1706058372 C,0,-1.8659910422,0.6834374032,0.032413087 H,0,-1.3299585406,-0.2448569424,0.1809806052 H,0,-2.8580737004,0.5438440008,-0.3854334393 C,0,-3.3175728964,3.1270093579,0.0259977393 H,0,-3.8779360473,4.0401998931,0.1761398316 H,0,-3.9144085178,2.3199762127,-0.3862915262 C,0,-3.6426653509,2.0623966158,1.900448471 H,0,-3.2713864216,2.9485137281,2.4002831634 H,0,-4.6993360814,2.0937691342,1.6678411441 C,0,-2.9398976308,0.8952141316,1.8990650225 H,0,-3.4099936918,-0.0536027396,1.6725779177 H,0,-1.9848679237,0.8083444183,2.4031785077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.433 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3624 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3618 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0822 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1639 frozen, calculate D2E/DX2 analyt! ! R9 R(5,16) 2.377 calculate D2E/DX2 analytically ! ! R10 R(7,14) 2.3128 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(8,11) 2.1801 frozen, calculate D2E/DX2 analyt! ! R14 R(8,12) 2.3814 calculate D2E/DX2 analytically ! ! R15 R(10,11) 2.3172 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0824 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3624 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.308 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.135 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7651 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.2901 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1672 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 120.7664 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.6375 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 122.6535 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 89.402 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.2803 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 86.1539 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.18 calculate D2E/DX2 analytically ! ! A13 A(5,7,14) 68.4431 calculate D2E/DX2 analytically ! ! A14 A(2,8,9) 121.7119 calculate D2E/DX2 analytically ! ! A15 A(2,8,10) 122.74 calculate D2E/DX2 analytically ! ! A16 A(2,8,12) 89.3737 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3038 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 86.2702 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 109.4952 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 69.0973 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 113.8733 calculate D2E/DX2 analytically ! ! A22 A(10,11,13) 70.7449 calculate D2E/DX2 analytically ! ! A23 A(10,11,14) 98.9006 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2132 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.6404 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.8813 calculate D2E/DX2 analytically ! ! A27 A(8,12,11) 66.0797 calculate D2E/DX2 analytically ! ! A28 A(7,14,11) 98.5924 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 71.0731 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 114.5976 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.7989 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.5284 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.1896 calculate D2E/DX2 analytically ! ! A34 A(5,16,14) 65.4314 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0269 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -170.0085 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.8551 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.1265 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -170.8242 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 28.057 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) -85.7128 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -1.2908 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -162.4096 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) 83.8206 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 170.5315 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -27.6338 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,12) 85.3055 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.8968 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 162.7315 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,12) -84.3292 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,14) -96.833 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,14) 100.6206 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,14) 6.0126 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,14) 111.6038 calculate D2E/DX2 analytically ! ! D21 D(6,5,16,14) -126.6297 calculate D2E/DX2 analytically ! ! D22 D(7,5,16,14) -13.2189 calculate D2E/DX2 analytically ! ! D23 D(5,7,14,11) 116.879 calculate D2E/DX2 analytically ! ! D24 D(5,7,14,15) -122.3526 calculate D2E/DX2 analytically ! ! D25 D(5,7,14,16) -13.7237 calculate D2E/DX2 analytically ! ! D26 D(2,8,10,11) 96.121 calculate D2E/DX2 analytically ! ! D27 D(9,8,10,11) -100.6634 calculate D2E/DX2 analytically ! ! D28 D(12,8,10,11) -6.2267 calculate D2E/DX2 analytically ! ! D29 D(2,8,12,11) -111.0229 calculate D2E/DX2 analytically ! ! D30 D(9,8,12,11) 127.1399 calculate D2E/DX2 analytically ! ! D31 D(10,8,12,11) 13.7192 calculate D2E/DX2 analytically ! ! D32 D(8,10,11,12) 14.2329 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,13) 122.9249 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) -116.3065 calculate D2E/DX2 analytically ! ! D35 D(10,11,12,8) -6.5743 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,8) -85.2484 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,8) 111.5539 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,7) -0.2838 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,15) -73.2884 calculate D2E/DX2 analytically ! ! D40 D(10,11,14,16) 125.6301 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,7) -125.5705 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 161.4249 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.3435 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,7) 72.5174 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) -0.4872 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) -161.5686 calculate D2E/DX2 analytically ! ! D47 D(7,14,16,5) 6.3609 calculate D2E/DX2 analytically ! ! D48 D(11,14,16,5) -111.9083 calculate D2E/DX2 analytically ! ! D49 D(15,14,16,5) 85.6745 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 -1.223614 1.884810 0.015584 2 6 0 -1.955847 3.116563 0.013653 3 1 0 -0.146755 1.943493 0.173396 4 1 0 -1.389744 4.034756 0.170606 5 6 0 -1.865991 0.683437 0.032413 6 1 0 -1.329959 -0.244857 0.180981 7 1 0 -2.858074 0.543844 -0.385433 8 6 0 -3.317573 3.127009 0.025998 9 1 0 -3.877936 4.040200 0.176140 10 1 0 -3.914409 2.319976 -0.386292 11 6 0 -3.642665 2.062397 1.900448 12 1 0 -3.271386 2.948514 2.400283 13 1 0 -4.699336 2.093769 1.667841 14 6 0 -2.939898 0.895214 1.899065 15 1 0 -3.409994 -0.053603 1.672578 16 1 0 -1.984868 0.808344 2.403179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432963 0.000000 3 H 1.089942 2.162041 0.000000 4 H 2.161920 1.090039 2.432778 0.000000 5 C 1.362435 2.434857 2.136209 3.387808 0.000000 6 H 2.138726 3.423285 2.487751 4.280043 1.082189 7 H 2.151851 2.755389 3.102025 3.827746 1.085500 8 C 2.434714 1.361822 3.387702 2.135753 2.842213 9 H 3.422997 2.138676 4.279941 2.488204 3.916176 10 H 2.755222 2.151853 3.827558 3.102343 2.655106 11 C 3.071817 2.741646 3.901056 3.458065 2.923638 12 H 3.318377 2.730364 3.966411 3.113191 3.565461 13 H 3.854123 3.362913 4.793949 4.118561 3.562514 14 C 2.733575 3.075309 3.446515 3.904775 2.163912 15 H 3.359067 3.862192 4.109095 4.801250 2.370087 16 H 2.727434 3.322431 3.104698 3.968411 2.377028 6 7 8 9 10 6 H 0.000000 7 H 1.810528 0.000000 8 C 3.917156 2.655778 0.000000 9 H 4.985371 3.685104 1.081881 0.000000 10 H 3.685044 2.066516 1.085126 1.810201 0.000000 11 C 3.691694 2.854267 2.180058 2.634445 2.317190 12 H 4.346500 3.703172 2.381433 2.550783 2.928060 13 H 4.362640 3.163614 2.381702 2.586206 2.210598 14 C 2.616005 2.312810 2.938015 3.706659 2.863996 15 H 2.566707 2.212910 3.582745 4.383779 3.182335 16 H 2.544858 2.934077 3.578170 4.357556 3.713395 11 12 13 14 15 11 C 0.000000 12 H 1.082999 0.000000 13 H 1.082425 1.818268 0.000000 14 C 1.362424 2.139426 2.141407 0.000000 15 H 2.140914 3.092163 2.504722 1.082839 0.000000 16 H 2.138616 2.497091 3.092147 1.083401 1.818712 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 1.220046 0.769732 -0.288233 2 6 0 1.285714 -0.661723 -0.290686 3 1 0 1.771211 1.296914 -1.066866 4 1 0 1.882476 -1.133314 -1.071495 5 6 0 0.342509 1.433294 0.515411 6 1 0 0.181082 2.499235 0.421361 7 1 0 -0.009848 1.027588 1.458574 8 6 0 0.475198 -1.405818 0.511777 9 1 0 0.407829 -2.480968 0.411881 10 1 0 0.083211 -1.036827 1.453950 11 6 0 -1.454548 -0.740711 -0.253969 12 1 0 -1.225172 -1.300549 -1.152220 13 1 0 -1.905213 -1.330563 0.533824 14 6 0 -1.509253 0.620615 -0.254682 15 1 0 -2.013070 1.171831 0.529453 16 1 0 -1.330506 1.194317 -1.156167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3613495 3.8128847 2.4247523 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 143.8474551331 Hartrees. Integral buffers will 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\ct1515\Transition State\Cyclohexene opt to min PM6 2-1.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110666660778 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=3.41D-01 Max=2.72D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=1.95D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.55D-03 Max=3.39D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.09D-03 Max=6.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=7.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.87D-05 Max=1.47D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.69D-06 Max=5.46D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=1.18D-06 Max=1.14D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=1.90D-07 Max=8.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.77D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 51.58 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 -- -1.05931 -0.95623 -0.93177 -0.80528 -0.75239 Alpha occ. eigenvalues -- -0.65902 -0.62053 -0.58887 -0.53490 -0.51433 Alpha occ. eigenvalues -- -0.50590 -0.46103 -0.45747 -0.43956 -0.42884 Alpha occ. eigenvalues -- -0.33246 -0.33071 Alpha virt. eigenvalues -- 0.01661 0.03571 0.09450 0.17908 0.19498 Alpha virt. eigenvalues -- 0.20998 0.21413 0.21672 0.21957 0.22268 Alpha virt. eigenvalues -- 0.22871 0.23644 0.23666 0.23911 0.24589 Alpha virt. eigenvalues -- 0.24595 0.24912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144476 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862717 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862893 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.276309 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863015 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848187 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848052 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854707 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861710 0.000000 0.000000 0.000000 14 C 0.000000 4.285358 0.000000 0.000000 15 H 0.000000 0.000000 0.861617 0.000000 16 H 0.000000 0.000000 0.000000 0.854867 Mulliken charges: 1 1 C -0.147134 2 C -0.144476 3 H 0.137283 4 H 0.137107 5 C -0.276309 6 H 0.136985 7 H 0.151813 8 C -0.279031 9 H 0.137218 10 H 0.151948 11 C -0.287144 12 H 0.145293 13 H 0.138290 14 C -0.285358 15 H 0.138383 16 H 0.145133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009851 2 C -0.007370 5 C 0.012488 8 C 0.010135 11 C -0.003561 14 C -0.001841 APT charges: 1 1 C -0.190675 2 C -0.182239 3 H 0.154316 4 H 0.153318 5 C -0.254029 6 H 0.166061 7 H 0.130686 8 C -0.260212 9 H 0.165878 10 H 0.131386 11 C -0.305292 12 H 0.141393 13 H 0.155413 14 C -0.302589 15 H 0.155522 16 H 0.141032 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036359 2 C -0.028921 5 C 0.042717 8 C 0.037052 11 C -0.008485 14 C -0.006036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3841 Y= -0.0052 Z= 0.1418 Tot= 0.4095 N-N= 1.438474551331D+02 E-N=-2.456879859316D+02 KE=-2.102839068141D+01 Exact polarizability: 54.522 -0.497 66.627 -10.856 -0.529 33.577 Approx polarizability: 43.477 -0.511 57.908 -11.453 -0.548 25.632 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 --- -561.6355 -85.7592 -78.2328 -37.3165 -0.0152 0.0164 Low frequencies --- 0.0493 114.6429 215.9327 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2915570 4.2719807 3.8122411 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 -- -561.6349 111.6840 215.0165 Red. masses -- 7.8316 2.0262 4.1968 Frc consts -- 1.4555 0.0149 0.1143 IR Inten -- 13.7183 0.2964 1.3565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.02 -0.01 0.02 0.05 0.12 0.08 0.06 2 6 0.00 -0.08 0.02 0.01 0.02 -0.05 -0.13 0.07 -0.06 3 1 -0.04 -0.05 -0.10 0.01 0.09 0.10 0.25 0.05 0.13 4 1 -0.05 0.05 -0.10 -0.01 0.08 -0.10 -0.26 0.03 -0.13 5 6 0.34 0.14 0.12 -0.05 -0.04 0.06 0.21 0.16 0.07 6 1 0.25 0.12 0.14 -0.05 -0.04 0.14 0.28 0.16 0.08 7 1 -0.18 -0.02 -0.15 -0.08 -0.11 0.02 0.02 0.14 -0.01 8 6 0.35 -0.11 0.11 0.05 -0.04 -0.07 -0.22 0.14 -0.07 9 1 0.27 -0.10 0.14 0.05 -0.03 -0.14 -0.30 0.14 -0.08 10 1 -0.18 0.00 -0.15 0.09 -0.10 -0.03 -0.03 0.14 0.01 11 6 -0.36 0.07 -0.13 -0.06 0.02 0.17 -0.02 -0.22 0.03 12 1 0.09 -0.04 0.05 -0.17 -0.24 0.31 -0.16 -0.26 0.01 13 1 0.08 -0.03 0.03 -0.06 0.27 0.37 -0.13 -0.15 0.03 14 6 -0.36 -0.11 -0.14 0.06 0.02 -0.17 0.05 -0.21 -0.03 15 1 0.08 0.04 0.03 0.03 0.27 -0.37 0.15 -0.14 -0.03 16 1 0.09 0.04 0.05 0.19 -0.23 -0.31 0.19 -0.25 -0.02 4 5 6 A A A Frequencies -- 251.7237 334.9977 364.5520 Red. masses -- 2.8213 2.7319 1.9243 Frc consts -- 0.1053 0.1806 0.1507 IR Inten -- 0.6389 0.7286 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.09 -0.12 0.00 0.05 0.11 -0.02 0.11 2 6 0.15 0.01 0.09 -0.12 -0.01 0.05 -0.10 -0.02 -0.11 3 1 0.35 -0.02 0.21 -0.14 -0.11 -0.06 0.40 0.03 0.35 4 1 0.36 0.05 0.22 -0.17 0.10 -0.07 -0.40 -0.01 -0.34 5 6 -0.04 0.06 -0.16 0.00 0.23 -0.03 -0.05 -0.02 -0.06 6 1 -0.04 0.04 -0.33 0.10 0.23 -0.27 0.06 0.00 -0.05 7 1 -0.16 0.17 -0.16 -0.03 0.48 0.06 -0.29 -0.03 -0.16 8 6 -0.04 -0.06 -0.17 0.02 -0.23 -0.02 0.05 -0.01 0.06 9 1 -0.04 -0.05 -0.33 0.12 -0.22 -0.27 -0.07 0.00 0.05 10 1 -0.15 -0.18 -0.16 0.03 -0.48 0.06 0.29 0.01 0.16 11 6 -0.11 -0.01 0.08 0.10 0.01 0.00 0.10 0.03 0.02 12 1 -0.17 -0.01 0.07 0.07 0.01 -0.01 0.16 0.06 0.01 13 1 -0.07 0.00 0.11 0.11 0.01 0.01 0.18 -0.01 0.03 14 6 -0.11 -0.01 0.08 0.09 0.00 0.00 -0.11 0.02 -0.02 15 1 -0.06 -0.01 0.11 0.10 0.00 0.01 -0.18 -0.03 -0.02 16 1 -0.17 -0.01 0.07 0.05 0.00 -0.01 -0.17 0.05 -0.01 7 8 9 A A A Frequencies -- 470.7813 582.5065 611.2408 Red. masses -- 3.6008 2.3723 1.0699 Frc consts -- 0.4702 0.4743 0.2355 IR Inten -- 5.0486 1.9852 2.0815 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.06 0.11 0.13 -0.14 0.00 0.00 0.02 2 6 -0.06 0.02 -0.06 -0.12 0.12 0.14 0.01 0.00 0.02 3 1 0.22 0.07 0.21 0.19 0.06 -0.10 -0.04 0.00 -0.01 4 1 -0.23 0.05 -0.21 -0.19 0.04 0.10 -0.03 0.00 -0.01 5 6 -0.13 -0.01 -0.09 0.04 -0.09 -0.06 0.00 -0.01 0.01 6 1 -0.14 -0.01 -0.15 -0.16 -0.10 0.29 -0.05 -0.02 -0.02 7 1 -0.08 0.06 -0.03 0.15 -0.47 -0.16 0.05 0.00 0.04 8 6 0.14 0.00 0.09 -0.03 -0.09 0.06 0.00 0.01 0.01 9 1 0.15 0.00 0.15 0.17 -0.08 -0.29 -0.06 0.02 -0.02 10 1 0.07 0.05 0.04 -0.11 -0.48 0.16 0.06 0.01 0.04 11 6 -0.27 -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 -0.05 12 1 -0.31 -0.03 -0.11 0.01 0.00 0.00 -0.48 -0.06 -0.12 13 1 -0.32 -0.04 -0.16 0.01 0.00 0.00 0.43 0.05 0.25 14 6 0.27 -0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.04 15 1 0.30 -0.01 0.15 0.00 0.00 0.01 0.43 -0.02 0.25 16 1 0.31 0.00 0.11 -0.02 0.00 0.00 -0.47 0.02 -0.12 10 11 12 A A A Frequencies -- 676.9957 781.1301 849.3080 Red. masses -- 1.1330 1.2390 1.0419 Frc consts -- 0.3060 0.4454 0.4428 IR Inten -- 25.8080 0.0738 11.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 -0.08 -0.02 -0.05 0.00 0.00 0.00 2 6 0.05 0.01 0.04 0.08 -0.01 0.05 0.00 0.00 0.00 3 1 -0.28 -0.05 -0.23 0.05 -0.01 0.05 -0.03 0.00 -0.02 4 1 -0.28 0.02 -0.23 -0.03 -0.01 -0.03 -0.03 0.00 -0.03 5 6 0.01 -0.02 0.02 -0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.32 -0.10 -0.29 0.42 0.12 0.35 0.00 0.00 0.00 7 1 0.28 0.14 0.18 -0.35 -0.14 -0.21 -0.02 0.00 -0.01 8 6 0.01 0.02 0.02 0.02 0.02 0.02 0.00 0.00 0.00 9 1 -0.34 0.07 -0.31 -0.41 0.08 -0.34 -0.01 0.00 0.00 10 1 0.31 -0.12 0.19 0.35 -0.10 0.20 -0.01 -0.01 -0.01 11 6 -0.03 0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.04 12 1 0.06 0.02 -0.01 -0.05 0.02 -0.03 0.01 -0.42 0.27 13 1 -0.09 -0.02 -0.07 -0.03 -0.01 -0.03 -0.20 0.42 0.20 14 6 -0.03 0.00 -0.01 0.02 -0.01 0.01 0.02 0.00 -0.04 15 1 -0.09 0.01 -0.06 0.03 -0.01 0.03 -0.15 -0.43 0.21 16 1 0.06 -0.02 -0.01 0.05 0.02 0.03 -0.03 0.42 0.26 13 14 15 A A A Frequencies -- 912.9841 937.2705 943.6965 Red. masses -- 1.2882 1.1901 1.0465 Frc consts -- 0.6327 0.6160 0.5491 IR Inten -- 1.7335 32.6518 0.5142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 -0.05 -0.01 -0.05 -0.01 0.00 0.00 2 6 0.00 0.06 -0.01 -0.05 0.01 -0.05 0.01 0.00 0.00 3 1 -0.06 0.05 0.01 0.42 0.09 0.36 0.06 0.02 0.07 4 1 -0.06 -0.06 0.01 0.43 -0.05 0.36 -0.06 0.01 -0.06 5 6 0.01 -0.08 0.03 0.02 0.00 0.04 0.00 0.00 0.00 6 1 0.50 0.00 -0.22 -0.17 -0.04 -0.17 0.00 0.00 0.03 7 1 -0.11 0.35 0.13 0.28 0.11 0.17 0.06 -0.01 0.02 8 6 0.00 0.09 0.03 0.02 0.00 0.04 0.00 0.00 0.00 9 1 0.50 0.05 -0.23 -0.17 0.03 -0.16 0.00 0.00 -0.03 10 1 -0.08 -0.36 0.13 0.29 -0.08 0.17 -0.05 -0.02 -0.02 11 6 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 12 1 -0.13 -0.01 -0.04 -0.02 -0.02 0.00 0.45 0.01 0.13 13 1 -0.10 -0.01 -0.05 -0.04 0.03 -0.01 -0.45 -0.01 -0.24 14 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 15 1 -0.11 0.00 -0.05 -0.05 -0.03 -0.01 0.46 0.04 0.24 16 1 -0.12 0.00 -0.04 -0.02 0.02 0.00 -0.46 -0.04 -0.14 16 17 18 A A A Frequencies -- 979.4946 984.8807 1043.2589 Red. masses -- 1.4429 1.1358 1.3604 Frc consts -- 0.8156 0.6491 0.8724 IR Inten -- 0.5418 3.8881 4.7467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.08 0.02 -0.01 0.01 0.00 -0.05 0.06 2 6 0.10 -0.02 0.08 0.03 0.01 0.02 0.00 -0.05 -0.06 3 1 0.48 0.05 0.40 0.02 -0.06 -0.03 0.03 -0.17 -0.01 4 1 -0.48 0.00 -0.39 -0.03 0.06 -0.07 -0.01 -0.17 0.01 5 6 0.02 0.02 0.03 -0.01 0.06 -0.02 -0.04 0.08 -0.05 6 1 -0.21 -0.03 -0.09 0.17 0.10 0.31 -0.03 0.09 0.39 7 1 0.14 0.00 0.06 0.38 -0.04 0.11 0.42 -0.15 0.07 8 6 -0.02 0.02 -0.02 -0.01 -0.05 -0.02 0.03 0.08 0.05 9 1 0.18 0.00 0.05 0.20 -0.09 0.32 0.02 0.09 -0.39 10 1 -0.18 -0.02 -0.07 0.36 0.07 0.11 -0.40 -0.18 -0.07 11 6 0.01 0.00 0.00 -0.01 -0.03 -0.01 -0.03 0.00 -0.02 12 1 -0.07 -0.01 -0.01 -0.29 0.00 -0.09 0.17 -0.05 0.06 13 1 0.07 0.02 0.04 -0.28 0.01 -0.14 0.20 -0.01 0.11 14 6 -0.01 0.00 0.01 -0.02 0.03 -0.01 0.03 0.00 0.02 15 1 -0.04 0.01 -0.03 -0.28 -0.03 -0.14 -0.20 -0.03 -0.11 16 1 0.11 0.00 0.03 -0.28 -0.02 -0.09 -0.17 -0.06 -0.07 19 20 21 A A A Frequencies -- 1046.9940 1091.4580 1097.9700 Red. masses -- 1.2749 1.3205 1.2160 Frc consts -- 0.8234 0.9268 0.8637 IR Inten -- 10.6640 14.9086 150.6746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.05 0.01 0.02 -0.01 0.00 -0.01 0.02 2 6 0.02 -0.04 -0.05 -0.01 0.01 -0.01 -0.01 0.02 0.02 3 1 -0.06 -0.13 -0.06 0.02 0.09 0.04 0.03 -0.04 0.02 4 1 0.07 -0.12 0.06 -0.03 0.06 -0.05 0.01 0.07 0.00 5 6 0.01 0.06 -0.01 -0.04 -0.03 -0.02 -0.07 -0.03 -0.05 6 1 -0.38 -0.01 0.08 0.24 0.03 0.05 0.29 0.05 0.16 7 1 -0.10 -0.25 -0.17 0.24 0.13 0.14 0.39 0.09 0.17 8 6 -0.02 0.06 0.01 0.08 -0.03 0.05 -0.04 0.01 -0.03 9 1 0.37 0.02 -0.09 -0.37 0.02 -0.13 0.14 -0.02 0.10 10 1 0.11 -0.24 0.16 -0.42 0.13 -0.22 0.21 0.00 0.08 11 6 0.06 0.00 0.03 0.10 -0.01 0.02 -0.02 0.01 -0.02 12 1 -0.33 0.05 -0.11 -0.44 -0.01 -0.11 0.29 -0.05 0.09 13 1 -0.28 0.01 -0.15 -0.32 0.07 -0.15 0.25 -0.01 0.13 14 6 -0.06 0.00 -0.03 -0.07 -0.01 -0.01 -0.07 -0.01 -0.02 15 1 0.27 0.03 0.15 0.13 0.06 0.06 0.38 0.08 0.19 16 1 0.32 0.08 0.10 0.22 -0.01 0.04 0.46 0.07 0.13 22 23 24 A A A Frequencies -- 1132.4390 1168.1183 1253.4297 Red. masses -- 1.5205 1.3674 1.1449 Frc consts -- 1.1488 1.0993 1.0597 IR Inten -- 0.3639 3.2614 0.8277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.09 -0.04 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.06 -0.09 -0.04 0.01 -0.04 -0.02 3 1 0.02 0.00 0.01 -0.20 0.60 0.13 -0.27 0.55 0.22 4 1 -0.02 0.00 -0.01 -0.15 -0.61 0.13 0.22 0.57 -0.21 5 6 -0.01 0.00 0.00 -0.04 0.03 0.02 0.04 0.01 -0.05 6 1 0.03 0.01 0.02 -0.01 0.06 0.13 0.03 0.00 -0.07 7 1 0.07 0.04 0.04 -0.03 0.20 0.08 0.12 -0.19 -0.10 8 6 0.01 0.00 0.00 -0.04 -0.03 0.02 -0.04 0.01 0.05 9 1 -0.02 0.00 -0.02 -0.01 -0.06 0.12 -0.03 -0.01 0.07 10 1 -0.07 0.03 -0.04 -0.01 -0.20 0.08 -0.10 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.18 0.03 0.00 0.00 0.01 0.01 -0.01 13 1 0.16 -0.45 -0.13 0.03 0.00 0.02 0.03 0.00 0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.12 -0.46 0.13 0.03 0.00 0.02 -0.03 0.00 -0.02 16 1 0.01 0.44 0.18 0.03 0.00 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1298.8867 1314.4781 1327.8448 Red. masses -- 1.1967 1.0229 1.1124 Frc consts -- 1.1895 1.0413 1.1556 IR Inten -- 3.1940 0.0202 11.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.04 -0.01 -0.01 0.01 0.01 -0.01 -0.01 2 6 0.04 -0.06 -0.04 -0.01 0.01 0.01 -0.01 -0.01 0.01 3 1 0.21 -0.32 -0.17 -0.02 0.03 0.02 -0.02 0.06 0.02 4 1 0.18 0.34 -0.17 -0.02 -0.04 0.02 0.02 0.07 -0.02 5 6 -0.02 -0.02 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 6 1 -0.14 0.00 0.27 0.04 0.00 -0.02 -0.08 -0.01 0.13 7 1 -0.17 0.41 0.13 0.03 -0.04 -0.01 -0.06 0.13 0.02 8 6 -0.02 0.02 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 9 1 -0.14 -0.01 0.27 0.04 0.00 -0.01 0.08 0.00 -0.13 10 1 -0.14 -0.42 0.13 0.03 0.04 -0.01 0.05 0.13 -0.02 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 12 1 0.02 0.06 -0.03 0.09 0.43 -0.23 -0.11 -0.40 0.26 13 1 0.00 0.05 0.04 -0.10 0.42 0.23 0.10 -0.37 -0.27 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.07 0.00 15 1 0.01 -0.05 0.04 -0.07 -0.43 0.24 -0.07 -0.37 0.26 16 1 0.02 -0.06 -0.03 0.13 -0.43 -0.23 0.14 -0.38 -0.25 28 29 30 A A A Frequencies -- 1330.0452 1374.7561 1530.2504 Red. masses -- 1.0971 1.8985 5.7086 Frc consts -- 1.1435 2.1141 7.8759 IR Inten -- 18.9534 19.0853 0.9982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.03 0.16 -0.03 -0.13 0.18 0.11 2 6 -0.02 -0.03 0.02 0.04 -0.16 -0.03 -0.10 -0.19 0.11 3 1 -0.05 0.15 0.05 0.14 -0.18 -0.14 -0.02 0.03 0.12 4 1 0.04 0.15 -0.04 0.13 0.19 -0.14 -0.02 -0.04 0.12 5 6 0.02 -0.02 -0.03 -0.08 0.02 0.08 0.06 -0.13 -0.14 6 1 -0.26 -0.02 0.39 0.32 0.06 -0.42 0.12 -0.09 0.06 7 1 -0.15 0.41 0.09 0.10 -0.30 -0.01 0.22 0.15 0.05 8 6 -0.02 -0.02 0.03 -0.08 -0.03 0.08 0.05 0.14 -0.14 9 1 0.26 0.00 -0.39 0.32 -0.03 -0.42 0.10 0.09 0.06 10 1 0.11 0.43 -0.09 0.08 0.31 0.00 0.23 -0.13 0.05 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.05 0.33 0.02 12 1 0.04 0.12 -0.08 0.00 0.01 0.00 -0.25 0.00 0.13 13 1 -0.04 0.13 0.09 0.00 0.01 0.00 -0.11 0.01 -0.28 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.08 -0.33 0.03 15 1 0.03 0.13 -0.09 0.00 -0.01 0.00 -0.11 -0.03 -0.28 16 1 -0.05 0.12 0.08 0.00 -0.01 0.00 -0.25 -0.02 0.13 31 32 33 A A A Frequencies -- 1654.4934 1671.1099 2705.4904 Red. masses -- 8.7207 7.6260 1.0860 Frc consts -- 14.0647 12.5475 4.6835 IR Inten -- 2.0887 0.1001 0.7674 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.28 -0.15 -0.25 0.20 0.24 0.00 0.00 0.00 2 6 0.13 0.28 -0.13 0.25 0.24 -0.25 0.00 0.00 0.00 3 1 0.04 -0.01 -0.11 0.06 -0.33 0.02 -0.02 -0.02 0.03 4 1 0.04 0.04 -0.11 -0.03 -0.34 -0.03 0.02 -0.01 -0.02 5 6 -0.16 0.15 0.16 0.21 -0.18 -0.21 0.00 -0.01 0.01 6 1 -0.02 0.12 0.01 -0.01 -0.17 0.07 -0.02 0.09 0.00 7 1 -0.09 -0.13 0.06 0.09 0.15 -0.11 0.06 0.05 -0.14 8 6 -0.13 -0.15 0.14 -0.21 -0.21 0.22 0.00 -0.01 -0.01 9 1 -0.01 -0.11 0.01 0.02 -0.18 -0.07 0.01 0.07 0.00 10 1 -0.09 0.11 0.05 -0.11 0.15 0.11 -0.05 0.04 0.10 11 6 -0.02 0.40 0.00 -0.01 0.02 0.00 -0.02 0.00 0.05 12 1 -0.09 0.02 0.19 0.00 -0.01 0.02 0.09 -0.26 -0.38 13 1 0.09 0.03 -0.19 0.04 -0.01 0.01 0.20 0.29 -0.34 14 6 0.01 -0.40 0.00 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.09 -0.02 -0.19 -0.03 -0.02 -0.02 -0.23 0.28 0.35 16 1 -0.09 -0.03 0.20 0.00 -0.01 -0.01 -0.07 -0.28 0.39 34 35 36 A A A Frequencies -- 2709.2224 2712.0395 2737.6468 Red. masses -- 1.0888 1.0880 1.1066 Frc consts -- 4.7084 4.7148 4.8864 IR Inten -- 21.9366 14.3240 83.3640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 0.10 0.10 -0.14 0.09 0.09 -0.13 0.02 0.02 -0.02 4 1 0.08 -0.07 -0.11 -0.13 0.10 0.16 0.02 -0.02 -0.02 5 6 0.01 0.05 -0.04 0.01 0.04 -0.03 0.00 0.00 0.00 6 1 0.08 -0.40 0.01 0.06 -0.32 0.01 0.01 -0.05 0.00 7 1 -0.22 -0.20 0.55 -0.16 -0.15 0.41 -0.01 0.00 0.02 8 6 0.01 -0.04 -0.04 -0.01 0.05 0.04 0.00 0.00 0.00 9 1 0.04 0.32 0.01 -0.04 -0.41 -0.01 0.00 0.05 0.00 10 1 -0.19 0.14 0.45 0.22 -0.17 -0.53 -0.01 0.00 0.02 11 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.00 -0.06 12 1 0.01 -0.03 -0.04 0.02 -0.06 -0.09 -0.10 0.28 0.39 13 1 0.03 0.05 -0.06 0.04 0.06 -0.07 -0.21 -0.31 0.36 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.01 -0.01 -0.01 -0.06 0.07 0.09 -0.23 0.28 0.35 16 1 0.00 -0.01 0.01 -0.02 -0.07 0.10 -0.07 -0.28 0.38 37 38 39 A A A Frequencies -- 2751.7822 2760.8023 2764.5780 Red. masses -- 1.0740 1.0718 1.0544 Frc consts -- 4.7916 4.8133 4.7481 IR Inten -- 49.3610 121.4095 66.6304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.02 0.02 -0.03 0.02 0.01 -0.02 2 6 -0.03 0.03 0.03 0.03 -0.02 -0.03 0.02 -0.01 -0.02 3 1 -0.35 -0.32 0.48 -0.30 -0.28 0.41 -0.18 -0.17 0.25 4 1 0.38 -0.29 -0.48 -0.32 0.25 0.41 -0.19 0.15 0.24 5 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.02 -0.02 6 1 0.03 -0.15 0.01 0.04 -0.21 0.01 -0.05 0.32 -0.03 7 1 -0.05 -0.04 0.12 -0.02 0.00 0.04 -0.10 -0.11 0.26 8 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.01 9 1 -0.02 -0.16 -0.01 0.02 0.19 0.01 -0.01 -0.13 -0.01 10 1 0.05 -0.04 -0.12 -0.02 0.01 0.05 -0.06 0.05 0.14 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 12 1 0.01 -0.02 -0.03 0.05 -0.12 -0.19 -0.07 0.17 0.27 13 1 -0.01 -0.01 0.02 -0.10 -0.13 0.17 0.12 0.15 -0.21 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.03 -0.01 15 1 0.01 -0.01 -0.01 -0.12 0.13 0.19 0.17 -0.19 -0.27 16 1 -0.01 -0.02 0.03 0.04 0.13 -0.21 -0.07 -0.23 0.36 40 41 42 A A A Frequencies -- 2766.0646 2774.4009 2776.7721 Red. masses -- 1.0527 1.0515 1.0533 Frc consts -- 4.7453 4.7688 4.7849 IR Inten -- 38.1533 34.2485 156.3251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.02 0.02 -0.02 0.02 0.02 -0.03 0.03 0.03 -0.04 4 1 0.05 -0.04 -0.06 0.03 -0.03 -0.04 -0.03 0.02 0.03 5 6 0.02 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 6 1 -0.07 0.46 -0.04 -0.08 0.52 -0.04 0.02 -0.16 0.01 7 1 -0.11 -0.13 0.28 -0.11 -0.13 0.30 0.04 0.05 -0.12 8 6 -0.02 -0.03 0.02 0.01 0.03 -0.02 0.01 0.02 -0.01 9 1 0.04 0.54 0.05 -0.03 -0.48 -0.04 -0.02 -0.29 -0.03 10 1 0.15 -0.14 -0.35 -0.11 0.11 0.27 -0.08 0.08 0.20 11 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.04 0.00 12 1 0.07 -0.16 -0.25 0.03 -0.08 -0.13 0.11 -0.25 -0.41 13 1 -0.11 -0.15 0.20 -0.08 -0.10 0.13 -0.20 -0.27 0.36 14 6 0.00 0.01 0.00 0.01 -0.03 0.00 -0.01 0.04 0.00 15 1 0.05 -0.06 -0.08 -0.15 0.16 0.23 0.18 -0.20 -0.29 16 1 -0.02 -0.07 0.10 0.05 0.16 -0.26 -0.07 -0.21 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 413.80339 473.32698 744.29920 X 0.99941 -0.01864 -0.02894 Y 0.01860 0.99983 -0.00144 Z 0.02896 0.00090 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20931 0.18299 0.11637 Rotational constants (GHZ): 4.36135 3.81288 2.42475 1 imaginary frequencies ignored. Zero-point vibrational energy 339755.0 (Joules/Mol) 81.20338 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.69 309.36 362.17 481.99 524.51 (Kelvin) 677.35 838.10 879.44 974.04 1123.87 1221.96 1313.58 1348.52 1357.77 1409.27 1417.02 1501.02 1506.39 1570.36 1579.73 1629.33 1680.66 1803.40 1868.81 1891.24 1910.47 1913.64 1977.96 2201.69 2380.44 2404.35 3892.59 3897.96 3902.02 3938.86 3959.20 3972.17 3977.61 3979.75 3991.74 3995.15 Zero-point correction= 0.129406 (Hartree/Particle) Thermal correction to Energy= 0.135988 Thermal correction to Enthalpy= 0.136932 Thermal correction to Gibbs Free Energy= 0.099674 Sum of electronic and zero-point Energies= 0.240072 Sum of electronic and thermal Energies= 0.246654 Sum of electronic and thermal Enthalpies= 0.247599 Sum of electronic and thermal Free Energies= 0.210341 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.334 25.036 78.416 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.480 Vibrational 83.556 19.075 12.806 Vibration 1 0.607 1.940 3.239 Vibration 2 0.645 1.818 2.001 Vibration 3 0.664 1.760 1.718 Vibration 4 0.716 1.606 1.236 Vibration 5 0.738 1.545 1.103 Vibration 6 0.828 1.315 0.735 Vibration 7 0.939 1.069 0.481 Vibration 8 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.142283D-45 -45.846848 -105.566270 Total V=0 0.473778D+14 13.675575 31.489175 Vib (Bot) 0.356169D-58 -58.448344 -134.582285 Vib (Bot) 1 0.183319D+01 0.263207 0.606057 Vib (Bot) 2 0.921849D+00 -0.035340 -0.081373 Vib (Bot) 3 0.774706D+00 -0.110863 -0.255271 Vib (Bot) 4 0.556031D+00 -0.254901 -0.586932 Vib (Bot) 5 0.501253D+00 -0.299943 -0.690644 Vib (Bot) 6 0.358050D+00 -0.446056 -1.027083 Vib (Bot) 7 0.260940D+00 -0.583459 -1.343463 Vib (Bot) 8 0.241461D+00 -0.617153 -1.421046 Vib (V=0) 0.118599D+02 1.074080 2.473160 Vib (V=0) 1 0.240015D+01 0.380239 0.875533 Vib (V=0) 2 0.154872D+01 0.189972 0.437427 Vib (V=0) 3 0.142205D+01 0.152914 0.352097 Vib (V=0) 4 0.124778D+01 0.096137 0.221363 Vib (V=0) 5 0.120799D+01 0.082065 0.188961 Vib (V=0) 6 0.111498D+01 0.047267 0.108836 Vib (V=0) 7 0.106399D+01 0.026939 0.062030 Vib (V=0) 8 0.105525D+01 0.023356 0.053779 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136678D+06 5.135698 11.825381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029245 -0.000057272 -0.000007183 2 6 -0.000046420 0.000042773 0.000007340 3 1 -0.000010500 0.000012903 0.000001859 4 1 0.000010230 -0.000010251 0.000003022 5 6 0.008579631 -0.001674189 -0.014902206 6 1 0.000001949 0.000005614 0.000014908 7 1 0.000006332 0.000005891 0.000002034 8 6 0.002482853 0.008044118 -0.014204351 9 1 -0.000006079 0.000007940 -0.000003600 10 1 -0.000012324 -0.000006890 -0.000005091 11 6 -0.002449374 -0.008039728 0.014211351 12 1 0.000008623 -0.000012742 0.000009538 13 1 -0.000002152 -0.000008282 -0.000013939 14 6 -0.008587295 0.001703557 0.014935067 15 1 -0.000004830 0.000001309 -0.000003286 16 1 0.000000110 -0.000014750 -0.000045464 ------------------------------------------------------------------- Cartesian Forces: Max 0.014935067 RMS 0.004880736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008327543 RMS 0.001636195 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 --- 0.00305 0.00832 0.00947 0.01233 0.01267 Eigenvalues --- 0.01287 0.01392 0.01679 0.01853 0.02196 Eigenvalues --- 0.02262 0.02489 0.02524 0.02957 0.03753 Eigenvalues --- 0.03915 0.04549 0.04756 0.06297 0.06431 Eigenvalues --- 0.07336 0.07869 0.09524 0.10619 0.10991 Eigenvalues --- 0.12867 0.21203 0.21323 0.24006 0.25066 Eigenvalues --- 0.26491 0.26978 0.27039 0.27665 0.27668 Eigenvalues --- 0.27818 0.39397 0.59652 0.59990 0.67259 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 61.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089544 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70791 0.00099 0.00000 0.00014 0.00014 2.70805 R2 2.05969 -0.00001 0.00000 -0.00005 -0.00005 2.05964 R3 2.57463 0.00045 0.00000 -0.00006 -0.00006 2.57457 R4 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R5 2.57347 0.00050 0.00000 -0.00007 -0.00007 2.57341 R6 2.04504 0.00000 0.00000 0.00000 0.00000 2.04504 R7 2.05130 0.00043 0.00000 -0.00001 -0.00002 2.05128 R8 4.08920 0.00833 0.00000 0.00000 0.00000 4.08920 R9 4.49193 0.00417 0.00000 -0.00235 -0.00235 4.48958 R10 4.37058 0.00359 0.00000 -0.00036 -0.00036 4.37022 R11 2.04446 0.00001 0.00000 0.00005 0.00005 2.04451 R12 2.05059 0.00045 0.00000 0.00003 0.00003 2.05062 R13 4.11971 0.00799 0.00000 0.00000 0.00000 4.11971 R14 4.50026 0.00406 0.00000 0.00146 0.00147 4.50172 R15 4.37886 0.00345 0.00000 0.00051 0.00051 4.37936 R16 2.04657 -0.00014 0.00000 -0.00004 -0.00004 2.04653 R17 2.04549 0.00000 0.00000 0.00003 0.00003 2.04552 R18 2.57461 -0.00096 0.00000 -0.00003 -0.00003 2.57457 R19 2.04627 0.00000 0.00000 0.00002 0.00002 2.04629 R20 2.04733 -0.00017 0.00000 -0.00006 -0.00006 2.04727 A1 2.04741 -0.00023 0.00000 -0.00015 -0.00015 2.04726 A2 2.11420 0.00044 0.00000 -0.00006 -0.00006 2.11414 A3 2.10775 -0.00020 0.00000 0.00019 0.00019 2.10794 A4 2.04710 -0.00025 0.00000 -0.00018 -0.00018 2.04692 A5 2.11477 0.00051 0.00000 0.00002 0.00002 2.11479 A6 2.10777 -0.00024 0.00000 0.00014 0.00014 2.10791 A7 2.12298 0.00023 0.00000 -0.00001 -0.00001 2.12296 A8 2.14071 -0.00021 0.00000 -0.00008 -0.00008 2.14063 A9 1.56036 0.00131 0.00000 0.00088 0.00088 1.56124 A10 1.97711 0.00024 0.00000 0.00013 0.00013 1.97725 A11 1.50367 0.00045 0.00000 -0.00100 -0.00099 1.50267 A12 1.92300 -0.00262 0.00000 -0.00013 -0.00013 1.92287 A13 1.19456 0.00250 0.00000 0.00016 0.00016 1.19471 A14 2.12427 0.00021 0.00000 -0.00002 -0.00002 2.12425 A15 2.14222 -0.00021 0.00000 0.00013 0.00013 2.14235 A16 1.55987 0.00130 0.00000 -0.00094 -0.00094 1.55893 A17 1.97752 0.00023 0.00000 -0.00010 -0.00010 1.97742 A18 1.50570 0.00040 0.00000 0.00073 0.00073 1.50643 A19 1.91105 -0.00252 0.00000 0.00027 0.00027 1.91132 A20 1.20597 0.00239 0.00000 -0.00022 -0.00022 1.20575 A21 1.98746 -0.00204 0.00000 0.00092 0.00092 1.98839 A22 1.23473 0.00061 0.00000 0.00003 0.00003 1.23476 A23 1.72614 0.00028 0.00000 -0.00089 -0.00089 1.72525 A24 1.99340 -0.00024 0.00000 0.00015 0.00015 1.99355 A25 2.12303 0.00042 0.00000 -0.00005 -0.00005 2.12298 A26 2.12723 0.00017 0.00000 -0.00009 -0.00009 2.12714 A27 1.15331 0.00214 0.00000 -0.00064 -0.00064 1.15267 A28 1.72076 0.00030 0.00000 0.00091 0.00091 1.72167 A29 1.24046 0.00064 0.00000 -0.00018 -0.00018 1.24028 A30 2.00010 -0.00216 0.00000 -0.00139 -0.00139 1.99872 A31 2.12579 0.00017 0.00000 -0.00014 -0.00014 2.12565 A32 2.12107 0.00047 0.00000 0.00029 0.00029 2.12137 A33 1.99299 -0.00026 0.00000 -0.00001 -0.00001 1.99298 A34 1.14199 0.00226 0.00000 0.00102 0.00102 1.14302 D1 -0.00047 0.00002 0.00000 0.00030 0.00030 -0.00017 D2 -2.96721 -0.00003 0.00000 0.00037 0.00037 -2.96684 D3 2.96453 0.00006 0.00000 0.00016 0.00016 2.96469 D4 -0.00221 0.00001 0.00000 0.00023 0.00023 -0.00198 D5 -2.98144 -0.00013 0.00000 0.00035 0.00035 -2.98109 D6 0.48969 -0.00116 0.00000 0.00016 0.00016 0.48985 D7 -1.49597 0.00119 0.00000 -0.00027 -0.00027 -1.49624 D8 -0.02253 -0.00009 0.00000 0.00017 0.00017 -0.02235 D9 -2.83458 -0.00112 0.00000 -0.00002 -0.00002 -2.83460 D10 1.46295 0.00123 0.00000 -0.00045 -0.00045 1.46250 D11 2.97634 0.00018 0.00000 0.00012 0.00012 2.97646 D12 -0.48230 0.00112 0.00000 0.00014 0.00014 -0.48216 D13 1.48886 -0.00109 0.00000 -0.00015 -0.00015 1.48871 D14 0.01565 0.00013 0.00000 0.00023 0.00023 0.01588 D15 2.84020 0.00107 0.00000 0.00024 0.00024 2.84045 D16 -1.47182 -0.00114 0.00000 -0.00004 -0.00004 -1.47187 D17 -1.69006 0.00030 0.00000 -0.00021 -0.00021 -1.69027 D18 1.75616 -0.00066 0.00000 -0.00037 -0.00037 1.75579 D19 0.10494 -0.00006 0.00000 0.00080 0.00080 0.10574 D20 1.94785 -0.00036 0.00000 -0.00139 -0.00139 1.94646 D21 -2.21011 -0.00026 0.00000 -0.00143 -0.00143 -2.21153 D22 -0.23071 -0.00006 0.00000 -0.00167 -0.00167 -0.23238 D23 2.03992 -0.00056 0.00000 -0.00137 -0.00137 2.03855 D24 -2.13546 -0.00049 0.00000 -0.00180 -0.00180 -2.13725 D25 -0.23952 -0.00010 0.00000 -0.00158 -0.00158 -0.24110 D26 1.67763 -0.00020 0.00000 -0.00022 -0.00022 1.67741 D27 -1.75691 0.00067 0.00000 -0.00019 -0.00019 -1.75710 D28 -0.10868 0.00007 0.00000 0.00073 0.00073 -0.10794 D29 -1.93771 0.00030 0.00000 -0.00137 -0.00137 -1.93908 D30 2.21901 0.00022 0.00000 -0.00138 -0.00138 2.21763 D31 0.23945 0.00004 0.00000 -0.00156 -0.00156 0.23789 D32 0.24841 0.00008 0.00000 -0.00154 -0.00154 0.24687 D33 2.14545 0.00047 0.00000 -0.00156 -0.00156 2.14389 D34 -2.02993 0.00055 0.00000 -0.00138 -0.00138 -2.03131 D35 -0.11474 0.00005 0.00000 0.00071 0.00071 -0.11403 D36 -1.48786 0.00019 0.00000 0.00028 0.00028 -1.48758 D37 1.94698 -0.00111 0.00000 0.00025 0.00025 1.94723 D38 -0.00495 0.00006 0.00000 0.00137 0.00137 -0.00358 D39 -1.27912 -0.00088 0.00000 0.00103 0.00103 -1.27809 D40 2.19266 -0.00226 0.00000 0.00050 0.00050 2.19316 D41 -2.19162 0.00227 0.00000 0.00095 0.00095 -2.19067 D42 2.81740 0.00133 0.00000 0.00061 0.00061 2.81800 D43 0.00599 -0.00005 0.00000 0.00007 0.00007 0.00606 D44 1.26567 0.00094 0.00000 0.00087 0.00087 1.26654 D45 -0.00850 0.00000 0.00000 0.00053 0.00053 -0.00797 D46 -2.81990 -0.00138 0.00000 -0.00001 -0.00001 -2.81991 D47 0.11102 -0.00004 0.00000 0.00073 0.00073 0.11175 D48 -1.95317 0.00116 0.00000 0.00048 0.00048 -1.95269 D49 1.49530 -0.00019 0.00000 0.00001 0.00001 1.49531 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003519 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-1.404578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|CT1515|26-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.2236141445,1.8848104513,0.0155838572|C,-1.95 5846624,3.116563235,0.0136529351|H,-0.1467550559,1.9434932452,0.173396 2364|H,-1.3897440606,4.0347560349,0.1706058372|C,-1.8659910422,0.68343 74032,0.032413087|H,-1.3299585406,-0.2448569424,0.1809806052|H,-2.8580 737004,0.5438440008,-0.3854334393|C,-3.3175728964,3.1270093579,0.02599 77393|H,-3.8779360473,4.0401998931,0.1761398316|H,-3.9144085178,2.3199 762127,-0.3862915262|C,-3.6426653509,2.0623966158,1.900448471|H,-3.271 3864216,2.9485137281,2.4002831634|H,-4.6993360814,2.0937691342,1.66784 11441|C,-2.9398976308,0.8952141316,1.8990650225|H,-3.4099936918,-0.053 6027396,1.6725779177|H,-1.9848679237,0.8083444183,2.4031785077||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.1106667|RMSD=1.821e-009|RMSF=4.881e- 003|ZeroPoint=0.1294058|Thermal=0.1359878|Dipole=-0.1239641,-0.0793856 ,0.0654674|DipoleDeriv=-0.2119995,-0.0490516,0.0540522,-0.1346158,-0.1 360548,0.1460402,0.0543265,-0.0765063,-0.2239695,-0.221841,-0.1229678, 0.1464035,-0.0356356,-0.1104023,-0.0298292,-0.0431015,0.080197,-0.2144 743,0.2508465,0.0285811,-0.0303783,0.0051012,0.0681764,0.0041949,0.007 0888,0.0109334,0.1439241,0.1231237,0.073539,-0.0099084,0.0967677,0.193 6096,-0.0269144,0.0127004,0.0014572,0.1432199,-0.2353968,0.096118,-0.1 094575,0.0756895,-0.3364323,-0.03187,-0.0755462,-0.1217728,-0.1902593, 0.134768,-0.0799886,-0.0089659,-0.0524835,0.2265711,0.0137794,0.008349 1,-0.0283593,0.1368426,0.1238136,0.1026252,0.0419617,0.0090047,0.10932 29,0.0081491,0.0097707,0.0545586,0.1589215,-0.246153,0.0815219,-0.0818 103,0.0952342,-0.3362154,-0.073284,-0.141015,-0.0061261,-0.1982676,0.1 503643,-0.06135,0.0087689,-0.0879151,0.2124776,-0.0163719,-0.0189373,0 .0216514,0.1347935,0.1594032,-0.0108149,0.0280692,0.082576,0.0735006,0 .0347114,0.0517722,-0.0184321,0.1612534,-0.3602667,0.0463501,0.008365, -0.070493,-0.2065734,-0.0606406,0.163564,-0.0698295,-0.349035,0.077841 6,0.033027,0.030638,-0.0237189,0.1646527,0.063988,-0.0489116,0.0326637 ,0.1816851,0.2312064,-0.0132076,-0.0558904,0.0096806,0.096548,-0.01819 6,0.015207,-0.0244473,0.1384858,-0.250608,-0.1291042,-0.0491922,-0.006 1093,-0.3143842,0.0273517,0.0137411,0.1764796,-0.3427757,0.1243626,0.0 656767,-0.0413074,0.0418819,0.2023871,-0.0386001,-0.0158813,0.0250439, 0.1398159,0.1505235,-0.0609733,0.0686639,-0.0050215,0.0927966,-0.00248 86,0.0069795,-0.0574457,0.1797753|Polar=58.2624741,-5.0882846,63.56006 19,-8.7079616,-5.2691875,32.9036087|HyperPolar=6.6253719,10.5664695,2. 259815,-5.1584348,-20.1067817,-7.0136046,-13.5656033,27.6420567,17.983 0335,-34.0002743|PG=C01 [X(C6H10)]|NImag=1||0.58178562,0.07517026,0.72 646391,0.02600126,-0.00107556,0.15179647,-0.12806887,0.03844274,-0.004 72441,0.75842129,0.13150694,-0.22051519,-0.00029223,-0.02013743,0.5516 7141,-0.00289092,-0.00365460,-0.06413781,0.01333684,0.02252487,0.15157 202,-0.21361226,-0.01003044,-0.02589108,-0.02753186,0.01408079,-0.0033 1082,0.26713120,-0.00978870,-0.03414656,-0.00011435,0.02773057,-0.0063 7665,0.00379445,0.01254482,0.05577091,-0.02557255,0.00371452,-0.045432 21,-0.00154588,-0.00107382,0.00562225,0.03326478,0.00104452,0.02761197 ,0.00634718,0.00930157,0.00172445,-0.08344486,-0.08056408,-0.01236676, 0.00040399,0.00097682,0.00014598,0.11455743,-0.00433743,-0.04027247,-0 .00462425,-0.08082653,-0.16433851,-0.02257196,0.00037660,-0.00033237,- 0.00005165,0.09552599,0.20838117,-0.00167656,-0.00071729,0.00562313,-0 .00882737,-0.02411319,-0.04543991,0.00002300,0.00015261,-0.00046896,0. 01681263,0.02851842,0.02760446,-0.17256686,-0.12915065,-0.00493558,0.0 5298642,-0.02324885,0.00270269,-0.02626564,-0.03096356,-0.00423775,-0. 00080744,0.00174559,-0.00137402,0.43397728,-0.20040328,-0.38275767,0.0 0496983,0.03026838,-0.07781583,0.00077636,-0.01638785,-0.00989434,-0.0 0383438,0.00161472,-0.00177341,-0.00125887,0.12193608,0.70023320,-0.00 674030,-0.05470697,-0.05317719,-0.03643449,0.02796152,0.00581851,-0.00 349259,-0.00440601,0.00785562,-0.00046920,-0.00002057,0.00373966,0.119 54425,0.00808809,0.12510597,0.00785921,-0.00936513,0.00092168,-0.00078 829,-0.00103995,-0.00221135,0.00051505,-0.00075610,0.00094617,0.000209 59,-0.00024357,0.00006034,-0.08327906,0.08300858,-0.01333146,0.0943309 1,0.00720296,-0.04203752,0.00470309,-0.00154219,-0.00249669,0.00067244 ,-0.00051407,-0.00028536,-0.00016878,0.00019766,-0.00038113,-0.0001054 2,0.07967307,-0.17242455,0.02285752,-0.09166849,0.21777865,-0.00173405 ,0.00271036,0.00472537,0.00066720,0.00027451,0.00681289,0.00054722,-0. 00021854,-0.00255019,-0.00019455,0.00020471,-0.00022010,-0.01322008,0. 02246009,-0.04100798,0.01728554,-0.02758119,0.03214402,-0.02196112,-0. 02046407,-0.00715669,-0.00247807,0.00070540,0.00112525,-0.00053927,-0. 00125099,-0.00235396,-0.00008896,0.00007349,0.00007053,-0.18750531,-0. 01837200,-0.06696530,-0.01571785,0.00480354,-0.00803708,0.22635533,-0. 03037205,-0.00845147,-0.00852518,0.00019401,-0.00144518,-0.00045783,-0 .00123216,-0.00227383,0.00068417,-0.00011987,0.00005800,0.00017678,-0. 02155394,-0.03806228,-0.00868527,0.01766063,0.00029524,0.00641991,0.03 447778,0.05140666,-0.00379612,0.00941607,0.00363288,0.00712938,-0.0049 3099,-0.00288011,-0.00068334,0.00032209,0.00617577,-0.00000018,-0.0000 9577,-0.00015249,-0.07958502,-0.01636201,-0.05381550,-0.00746679,0.001 94438,0.00431748,0.08140002,0.01380933,0.06587286,-0.04500571,0.083472 59,0.00163509,-0.47540317,-0.03666251,0.00076089,-0.00014478,0.0012481 1,-0.00176243,-0.03351220,-0.01245400,-0.00548702,-0.03035270,-0.01588 752,0.02568061,0.00021017,-0.00040256,-0.00007931,0.00145978,-0.000288 82,-0.00450166,0.74451116,0.03012658,0.02008274,0.00203247,0.03405491, -0.08224603,-0.00655418,0.00138224,-0.00244395,-0.00057923,-0.02704052 ,-0.00263741,-0.00192825,-0.01087375,-0.01582944,0.01698707,0.00028589 ,0.00037021,-0.00077004,0.00174408,-0.00317501,-0.00282517,-0.04495865 ,0.39306865,0.00685537,-0.04447621,0.00602244,-0.05117629,0.01984479,- 0.05348228,-0.00023126,-0.00038684,0.00370463,-0.00559481,-0.00098709, 0.00775935,0.02680627,0.01430429,-0.02760999,0.00006887,0.00001494,0.0 0018556,-0.00106465,-0.00030642,0.00457164,0.06384630,0.09995626,0.126 20023,-0.00318956,-0.00024330,-0.00048003,-0.03159657,0.02865168,0.004 52403,-0.00026399,0.00045639,-0.00006730,-0.00063599,0.00010989,0.0003 0274,0.00028767,-0.00044368,0.00005132,-0.00005187,0.00007687,-0.00006 952,0.00007916,0.00007290,0.00005114,-0.08402014,0.08011297,0.01392983 ,0.11293768,0.00027635,-0.00003379,-0.00226989,0.01215671,-0.00265318, -0.00142894,0.00001337,0.00009267,0.00010160,-0.00013214,0.00086805,0. 00090873,0.00020585,0.00028099,0.00008701,0.00010389,-0.00014968,0.000 26718,-0.00025912,0.00004359,-0.00014277,0.08335911,-0.17179538,-0.022 69848,-0.10179886,0.19913597,0.00054250,0.00034769,0.00684089,0.001297 86,-0.00270595,0.00477331,0.00008148,-0.00026714,-0.00021962,0.0000755 7,0.00057690,-0.00256476,-0.00064761,0.00033639,0.00011820,0.00019924, -0.00018635,-0.00017694,-0.00029239,0.00007701,0.00007221,0.01383369,- 0.02246053,-0.04133572,-0.01613032,0.02875145,0.03193257,-0.00130805,- 0.00045480,0.00013502,-0.03287210,-0.02449226,-0.01085417,0.00000665,- 0.00016998,0.00019033,-0.00292008,0.00006200,-0.00053332,-0.00150397,0 .00132961,-0.00079253,-0.00002771,0.00013040,-0.00007284,0.00053311,0. 00048261,0.00027774,-0.08906312,-0.07554250,-0.03916904,0.00607419,0.0 0583496,0.00178707,0.12044332,0.00004524,-0.00261143,0.00121034,-0.014 46972,0.00245567,-0.00223406,0.00002562,-0.00003434,-0.00002188,0.0000 5252,0.00009950,-0.00238173,0.00336986,-0.00021954,-0.00078041,-0.0001 9992,0.00014962,-0.00029856,-0.00103306,0.00083261,-0.00005231,-0.0724 4402,-0.13738193,-0.05414449,-0.00704168,-0.02154998,-0.01005278,0.092 57133,0.15831146,-0.00090153,0.00860385,-0.00293968,0.00632312,-0.0078 8383,0.00370271,-0.00008617,0.00004516,-0.00014964,-0.00006958,-0.0007 4285,0.00623553,-0.00465350,-0.00259905,0.00464208,-0.00009417,0.00010 880,0.00006228,0.00008779,0.00026654,-0.00053702,-0.05175024,-0.061521 34,-0.05353674,-0.00185563,-0.00749550,0.00441127,0.05053413,0.0643950 0,0.06470112,-0.00444045,0.01155875,0.00431078,0.00407036,-0.00669665, 0.00547143,0.00047325,-0.00001123,-0.00045524,-0.00011897,-0.00000974, -0.00055750,-0.01318811,-0.00172848,0.01545340,-0.00005436,-0.00010061 ,-0.00024883,0.00007788,0.00009636,-0.00135562,-0.00915424,-0.00298513 ,0.00783381,0.00010110,0.00066734,-0.00106579,0.00055073,0.00004525,-0 .00226785,0.49759685,0.00323114,-0.05736988,0.00053976,-0.06002203,0.0 2793974,0.00552191,-0.00032924,0.00003540,0.00165735,0.00006400,-0.000 08119,0.00187410,0.04358055,0.01907721,-0.04840724,-0.00025843,0.00006 006,0.00103670,-0.00141465,0.00019583,0.00589675,0.04454991,0.02838410 ,-0.05350105,0.00033388,-0.00384395,0.00462747,0.00005150,-0.00102259, 0.01077422,-0.16962450,0.58793785,-0.00032233,0.04313627,-0.00215593,0 .05310952,-0.01945693,-0.00767867,-0.00021773,-0.00002903,-0.00121966, -0.00010296,-0.00025805,-0.00158526,-0.02285437,-0.01860678,0.02581995 ,0.00029189,0.00007869,-0.00099130,0.00189417,-0.00110853,-0.00581368, -0.03440974,-0.02630592,0.03681709,-0.00029865,0.00256930,-0.00198578, -0.00177161,0.00224444,-0.02093770,0.05944483,0.12997672,0.15975183,-0 .00035698,0.00120114,0.00001975,0.00083502,-0.00065386,0.00118713,0.00 009984,0.00001836,0.00004928,0.00000401,0.00001691,0.00010324,-0.00116 188,-0.00048917,0.00137752,0.00001216,0.00001882,-0.00008365,0.0000443 7,0.00004169,-0.00017853,-0.00007115,-0.00074256,0.00197057,0.00013330 ,0.00017676,-0.00025092,-0.00002043,-0.00004144,-0.00017097,-0.0611289 6,-0.05276391,-0.03211302,0.06527957,-0.00054887,0.00100059,0.00028558 ,0.00093922,-0.00026653,0.00049371,0.00018975,0.00001709,-0.00002849,- 0.00001435,0.00009366,0.00009944,-0.00086312,-0.00072518,0.00135308,0. 00002089,-0.00002105,-0.00020240,0.00002284,-0.00001271,-0.00017600,-0 .00096608,-0.00035945,0.00126814,0.00006292,0.00008589,0.00074500,-0.0 0008360,-0.00004765,-0.00027915,-0.05405793,-0.15625592,-0.07261884,0. 05703021,0.19998995,0.00003216,-0.00545131,0.00017666,-0.00395903,0.00 313396,-0.00260728,0.00013040,0.00002264,0.00013074,0.00009187,0.00012 500,0.00009562,0.00354655,0.00186317,-0.00376958,0.00001649,-0.0000549 7,0.00003274,-0.00019325,-0.00007335,0.00057208,0.00444188,0.00458068, -0.01758371,-0.00031680,0.00056922,-0.00076742,-0.00020329,-0.00028891 ,0.00032156,-0.02886451,-0.08322079,-0.06899470,0.03777297,0.08867803, 0.08180365,0.00033542,0.00227023,-0.00032282,0.00193240,-0.00130759,0. 00008372,-0.00020896,-0.00001661,-0.00004583,-0.00004221,-0.00007182,- 0.00007597,-0.00129945,-0.00054804,0.00097838,-0.00001824,0.00005174,0 .00014566,0.00010478,0.00004915,-0.00010957,-0.00573339,-0.00448640,0. 00734825,0.00021637,-0.00041489,0.00007236,0.00036637,0.00007140,0.000 79808,-0.21575599,0.00766107,-0.04330249,-0.01242728,-0.00487846,-0.00 709925,0.25847811,-0.00023937,0.00171406,0.00002726,0.00164660,-0.0008 9636,-0.00008494,0.00000645,-0.00001190,-0.00005773,-0.00002101,-0.000 02641,-0.00008517,-0.00100656,-0.00080867,0.00109417,0.00000695,0.0000 2311,-0.00006920,0.00017897,-0.00002414,-0.00018946,-0.00369537,-0.002 30748,0.00506110,-0.00032392,-0.00051746,0.00064068,-0.00016229,0.0004 0592,0.00033798,0.00067302,-0.03197989,-0.00346619,-0.01745461,-0.0005 3426,-0.00724879,-0.01346590,0.04588768,0.00090681,-0.00501254,-0.0003 1016,-0.00470398,0.00227849,0.00004804,-0.00009205,0.00000189,0.000169 45,0.00002693,0.00007370,0.00030458,0.00331103,0.00192043,-0.00397702, -0.00000188,-0.00003757,0.00020852,0.00002696,-0.00004349,0.00048597,0 .00875917,0.00685546,-0.01008548,0.00023096,0.00053001,-0.00040263,0.0 0070933,0.00035180,-0.00122948,-0.03685123,-0.00908739,-0.03832778,-0. 01231668,-0.00380291,0.00139410,0.04894746,-0.00068515,0.04057376,-0.0 0583050,-0.05588144,0.00780404,-0.03931400,0.02241644,0.00230454,-0.00 007322,0.00004197,0.00142200,-0.00001233,-0.00006761,0.00123628,0.0383 2556,0.02003748,-0.04525039,-0.00271750,0.00189143,0.00394195,-0.00065 299,0.00069912,0.00849969,0.02923368,0.02053142,-0.03464989,-0.0001101 1,-0.00018954,0.00069045,-0.00038307,-0.00116265,0.00457075,-0.1803107 4,0.15144534,0.03125789,0.00878414,0.00118138,-0.00501331,-0.02597717, 0.03146780,-0.00789844,0.42691828,-0.00144472,0.03729702,0.00219331,0. 02986900,-0.02246916,0.00359634,-0.00004611,-0.00014148,-0.00140489,0. 00024560,0.00050195,-0.00118408,-0.02834959,-0.01828911,0.03313414,0.0 0223944,-0.00126463,-0.00340425,0.00071292,0.00018273,-0.00714471,-0.0 2410149,-0.02271788,0.03517058,-0.00007096,0.00008377,-0.00061178,0.00 034137,0.00062500,-0.00393065,0.19682997,-0.36503137,-0.03773234,0.011 48852,-0.04064626,-0.00259507,0.01314769,-0.00876966,0.00701278,-0.131 84785,0.65723756,0.00873678,0.05754683,-0.00809718,0.03831472,-0.02143 240,-0.00196308,-0.00027036,0.00002572,-0.00164476,-0.00011936,-0.0001 6795,-0.00123617,-0.04112680,-0.01851412,0.03899062,0.00236677,-0.0016 3831,-0.00236139,0.00116692,-0.00268947,-0.02158713,-0.02755341,-0.011 70664,0.02600744,0.00019957,0.00018508,-0.00090719,-0.00005567,0.00214 834,-0.00581472,-0.01884069,0.04592715,-0.08754748,0.00330127,-0.01501 139,0.00648191,-0.00706079,0.00501859,0.00856646,0.14372375,-0.0096291 1,0.15795441,-0.00009047,0.00281306,-0.00005253,0.00225696,-0.00130286 ,-0.00011407,-0.00006782,-0.00000761,-0.00011207,-0.00005797,-0.000069 32,-0.00007378,-0.00665679,-0.00343834,0.00829347,-0.00068406,0.000149 76,0.00062998,0.00037306,-0.00016265,0.00064588,-0.00158017,-0.0008564 2,0.00140882,0.00003732,-0.00002574,0.00001160,0.00009883,0.00017823,- 0.00021870,0.00591879,0.01458279,0.00111501,-0.00009693,0.00193507,-0. 00204045,0.00019979,0.00040035,0.00162512,-0.06911467,-0.07764169,-0.0 2319163,0.08186559,-0.00017170,0.00117513,0.00010618,0.00121554,-0.000 22261,-0.00027690,-0.00005929,0.00000027,-0.00002697,-0.00009345,-0.00 015422,-0.00001250,-0.00427124,-0.00160867,0.00431806,0.00006301,0.000 36484,-0.00024214,0.00007484,0.00040727,0.00054739,-0.00040436,-0.0005 1904,0.00031845,0.00002125,-0.00003582,0.00015863,0.00005114,-0.000017 66,-0.00000560,-0.00379907,-0.04071922,-0.00845605,0.00151823,-0.00203 878,-0.00072057,0.00036909,-0.00020238,0.00054344,-0.07051747,-0.17877 158,-0.03574441,0.08091140,0.22291978,-0.00025551,-0.00537812,0.000063 59,-0.00406499,0.00323041,-0.00031387,0.00007550,-0.00001017,0.0003176 8,-0.00003996,-0.00007854,0.00017462,0.01055943,0.00469693,-0.01062355 ,0.00060708,-0.00005323,-0.00040874,0.00063961,0.00049418,-0.00125065, 0.00330175,0.00204428,-0.00396554,-0.00003289,0.00002006,0.00019183,-0 .00002660,0.00004127,0.00050302,0.00257941,-0.01042771,0.00850081,-0.0 0204706,-0.00194280,0.00527829,0.00125651,0.00118176,-0.00269960,-0.02 511366,-0.02705214,-0.03747497,0.02168775,0.04232868,0.04034594,0.0001 0402,0.00135967,0.00101197,0.00099519,-0.00125433,0.00024968,0.0000778 1,-0.00005275,0.00013438,0.00011845,0.00016997,-0.00000290,-0.00098958 ,-0.00049646,0.00209546,0.00020128,0.00003179,0.00052321,-0.00008377,- 0.00004458,-0.00032690,-0.00137477,-0.00075351,0.00181960,0.00000139,0 .00002596,-0.00020496,0.00002616,0.00003276,-0.00024547,-0.02463700,0. 01891324,-0.01172092,0.00007155,0.00003037,0.00165730,-0.00017112,0.00 198848,-0.00267911,-0.17876532,0.00862781,-0.07959065,-0.01240124,-0.0 0490795,-0.00912574,0.21682701,-0.00025188,0.00045790,0.00083171,0.000 47792,-0.00032349,-0.00011436,-0.00002088,0.00002377,0.00004515,0.0000 0660,-0.00000484,0.00005720,-0.00022948,0.00061900,0.00112481,0.000142 15,0.00001884,-0.00058710,-0.00000008,0.00002347,-0.00001610,-0.000361 98,-0.00049032,0.00055751,0.00002354,-0.00001190,0.00002336,0.00005060 ,0.00000520,-0.00007322,0.02914293,-0.00732958,0.01003640,0.00063510,- 0.00027909,0.00068013,0.00156929,-0.00195203,-0.00089899,0.00995247,-0 .03782511,0.00568399,-0.01746632,-0.00057737,-0.00909483,-0.02367009,0 .04764585,0.00081455,-0.00500161,-0.00263104,-0.00474125,0.00264035,0. 00015383,0.00015392,0.00002289,0.00009535,0.00007980,0.00010042,0.0001 2818,0.00616255,0.00175903,-0.01810692,0.00034187,-0.00055395,-0.00077 327,-0.00034708,-0.00003823,0.00033632,0.00328327,0.00219341,-0.003667 30,-0.00003831,0.00004568,0.00001948,-0.00015426,-0.00013524,0.0005662 6,-0.00458674,-0.00318713,0.00634676,0.00137904,0.00113895,-0.00256413 ,-0.00161342,-0.00147478,0.00528168,-0.08752523,0.01358101,-0.06936830 ,-0.00961463,-0.00283566,0.00136131,0.09640525,-0.00825561,0.08282240| |-0.00002925,0.00005727,0.00000718,0.00004642,-0.00004277,-0.00000734, 0.00001050,-0.00001290,-0.00000186,-0.00001023,0.00001025,-0.00000302, -0.00857963,0.00167419,0.01490221,-0.00000195,-0.00000561,-0.00001491, -0.00000633,-0.00000589,-0.00000203,-0.00248285,-0.00804412,0.01420435 ,0.00000608,-0.00000794,0.00000360,0.00001232,0.00000689,0.00000509,0. 00244937,0.00803973,-0.01421135,-0.00000862,0.00001274,-0.00000954,0.0 0000215,0.00000828,0.00001394,0.00858730,-0.00170356,-0.01493507,0.000 00483,-0.00000131,0.00000329,-0.00000011,0.00001475,0.00004546|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:40:03 2017.