Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7136. 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 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\AM1_optimisedTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 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; 1/5=1,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; 1/5=1,11=1,14=-1,18=20,26=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; --------------- AM1_optimisedTS --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25296 0.70199 -0.28675 H -1.83826 1.2271 -1.05862 C -0.38062 1.41516 0.51255 H -0.2665 2.49888 0.37117 H -0.0864 1.04679 1.50725 C -1.25638 -0.69584 -0.28681 H -1.84404 -1.21791 -1.05899 C -0.38779 -1.41364 0.51252 H -0.09168 -1.04725 1.50741 H -0.27908 -2.49792 0.37088 C 1.45407 -0.69463 -0.25231 H 1.99642 -1.24684 0.52964 H 1.29654 -1.24397 -1.19188 C 1.45813 0.6879 -0.25196 H 1.3032 1.23893 -1.19092 H 2.0032 1.23658 0.53055 Add virtual bond connecting atoms C11 and C8 Dist= 4.01D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.01D+00. The following ModRedundant input section has been read: B 3 14 2.1200 B B 8 11 2.1200 B Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 estimate D2E/DX2 ! ! R2 R(1,3) 1.3815 estimate D2E/DX2 ! ! R3 R(1,6) 1.3978 estimate D2E/DX2 ! ! R4 R(3,4) 1.0988 estimate D2E/DX2 ! ! R5 R(3,5) 1.1008 estimate D2E/DX2 ! ! R6 R(3,14) 2.12 estimate D2E/DX2 ! ! R7 R(6,7) 1.1019 estimate D2E/DX2 ! ! R8 R(6,8) 1.3815 estimate D2E/DX2 ! ! R9 R(8,9) 1.1008 estimate D2E/DX2 ! ! R10 R(8,10) 1.0989 estimate D2E/DX2 ! ! R11 R(8,11) 2.12 estimate D2E/DX2 ! ! R12 R(11,12) 1.1002 estimate D2E/DX2 ! ! R13 R(11,13) 1.0997 estimate D2E/DX2 ! ! R14 R(11,14) 1.3825 estimate D2E/DX2 ! ! R15 R(14,15) 1.0997 estimate D2E/DX2 ! ! R16 R(14,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6502 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.375 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.1853 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0176 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.2553 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.3198 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.7431 estimate D2E/DX2 ! ! A8 A(4,3,14) 101.6454 estimate D2E/DX2 ! ! A9 A(5,3,14) 88.811 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.3678 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.1987 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.643 estimate D2E/DX2 ! ! A13 A(6,8,9) 121.2727 estimate D2E/DX2 ! ! A14 A(6,8,10) 120.0191 estimate D2E/DX2 ! ! A15 A(6,8,11) 99.2812 estimate D2E/DX2 ! ! A16 A(9,8,10) 114.7279 estimate D2E/DX2 ! ! A17 A(9,8,11) 88.8231 estimate D2E/DX2 ! ! A18 A(10,8,11) 101.6654 estimate D2E/DX2 ! ! A19 A(8,11,12) 90.0944 estimate D2E/DX2 ! ! A20 A(8,11,13) 90.8231 estimate D2E/DX2 ! ! A21 A(8,11,14) 109.9755 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.2847 estimate D2E/DX2 ! ! A23 A(12,11,14) 120.0177 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.0102 estimate D2E/DX2 ! ! A25 A(3,14,11) 109.9125 estimate D2E/DX2 ! ! A26 A(3,14,15) 90.7917 estimate D2E/DX2 ! ! A27 A(3,14,16) 90.1223 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.0304 estimate D2E/DX2 ! ! A29 A(11,14,16) 120.022 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.2897 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.5364 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 155.829 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -109.8693 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 169.1217 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -34.5129 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 59.7888 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.019 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 169.798 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -169.7673 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.0117 estimate D2E/DX2 ! ! D11 D(1,3,14,11) -51.8288 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 70.6739 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -174.0319 estimate D2E/DX2 ! ! D14 D(4,3,14,11) -175.2944 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -52.7917 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 62.5026 estimate D2E/DX2 ! ! D17 D(5,3,14,11) 69.6713 estimate D2E/DX2 ! ! D18 D(5,3,14,15) -167.826 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -52.5318 estimate D2E/DX2 ! ! D20 D(1,6,8,9) 34.5091 estimate D2E/DX2 ! ! D21 D(1,6,8,10) -169.1186 estimate D2E/DX2 ! ! D22 D(1,6,8,11) -59.7866 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -155.8402 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 0.5321 estimate D2E/DX2 ! ! D25 D(7,6,8,11) 109.8641 estimate D2E/DX2 ! ! D26 D(6,8,11,12) 174.0735 estimate D2E/DX2 ! ! D27 D(6,8,11,13) -70.6375 estimate D2E/DX2 ! ! D28 D(6,8,11,14) 51.8725 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 52.5565 estimate D2E/DX2 ! ! D30 D(9,8,11,13) 167.8455 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -69.6445 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -62.4664 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 52.8226 estimate D2E/DX2 ! ! D34 D(10,8,11,14) 175.3326 estimate D2E/DX2 ! ! D35 D(8,11,14,3) -0.0307 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -103.1141 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 102.2058 estimate D2E/DX2 ! ! D38 D(12,11,14,3) -102.2722 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 154.6443 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0357 estimate D2E/DX2 ! ! D41 D(13,11,14,3) 103.1249 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0415 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -154.6386 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252964 0.701986 -0.286749 2 1 0 -1.838262 1.227102 -1.058617 3 6 0 -0.380620 1.415159 0.512550 4 1 0 -0.266505 2.498879 0.371166 5 1 0 -0.086405 1.046791 1.507255 6 6 0 -1.256385 -0.695837 -0.286808 7 1 0 -1.844044 -1.217909 -1.058987 8 6 0 -0.387796 -1.413641 0.512524 9 1 0 -0.091680 -1.047246 1.507407 10 1 0 -0.279085 -2.497925 0.370882 11 6 0 1.454067 -0.694633 -0.252306 12 1 0 1.996418 -1.246836 0.529638 13 1 0 1.296538 -1.243965 -1.191877 14 6 0 1.458134 0.687900 -0.251962 15 1 0 1.303200 1.238934 -1.190916 16 1 0 2.003204 1.236577 0.530552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101862 0.000000 3 C 1.381477 2.151430 0.000000 4 H 2.152853 2.476311 1.098845 0.000000 5 H 2.167533 3.112108 1.100771 1.852483 0.000000 6 C 1.397827 2.152200 2.421207 3.408665 2.761208 7 H 2.152144 2.445018 3.397703 4.283512 3.847566 8 C 2.421411 3.397919 2.828809 3.916951 2.670965 9 H 2.761773 3.848075 2.671454 3.727815 2.094044 10 H 3.408863 4.283728 3.916964 4.996819 3.727396 11 C 3.046268 3.896490 2.898673 3.680707 2.915762 12 H 3.875936 4.831945 3.568868 4.379077 3.248786 13 H 3.332558 3.993858 3.576153 4.346848 3.800712 14 C 2.711358 3.436227 2.120000 2.577269 2.368385 15 H 2.764020 3.144268 2.401687 2.547849 3.041060 16 H 3.399470 4.157211 2.390571 2.601997 2.314397 6 7 8 9 10 6 C 0.000000 7 H 1.101891 0.000000 8 C 1.381528 2.151422 0.000000 9 H 2.167771 3.112279 1.100782 0.000000 10 H 2.152949 2.476300 1.098887 1.852370 0.000000 11 C 2.710672 3.435417 2.120000 2.368599 2.577604 12 H 3.398662 4.156166 2.390103 2.314307 2.601603 13 H 2.763514 3.143500 2.402240 3.041707 2.548964 14 C 3.047056 3.897150 2.899719 2.916853 3.681758 15 H 3.333500 3.994825 3.577335 3.801743 4.348212 16 H 3.876496 4.832437 3.569435 3.249405 4.379594 11 12 13 14 15 11 C 0.000000 12 H 1.100232 0.000000 13 H 1.099716 1.858348 0.000000 14 C 1.382539 2.154960 2.154451 0.000000 15 H 2.154630 3.101598 2.482908 1.099672 0.000000 16 H 2.154992 2.483423 3.101489 1.100216 1.858349 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 -1.252962 0.701990 -0.286749 2 1 0 -1.838258 1.227107 -1.058617 3 6 0 -0.380615 1.415160 0.512550 4 1 0 -0.266498 2.498879 0.371166 5 1 0 -0.086401 1.046791 1.507255 6 6 0 -1.256387 -0.695833 -0.286808 7 1 0 -1.844048 -1.217903 -1.058987 8 6 0 -0.387801 -1.413640 0.512524 9 1 0 -0.091683 -1.047246 1.507407 10 1 0 -0.279092 -2.497924 0.370882 11 6 0 1.454065 -0.694638 -0.252306 12 1 0 1.996414 -1.246843 0.529638 13 1 0 1.296534 -1.243969 -1.191877 14 6 0 1.458136 0.687895 -0.251962 15 1 0 1.303204 1.238930 -1.190916 16 1 0 2.003208 1.236571 0.530552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754040 3.8588861 2.4544057 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 142.2028923486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654335570 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.36483 -1.17086 -1.10569 -0.89136 -0.80921 Alpha occ. eigenvalues -- -0.68413 -0.61843 -0.58401 -0.53135 -0.51043 Alpha occ. eigenvalues -- -0.49739 -0.46882 -0.45564 -0.43865 -0.42474 Alpha occ. eigenvalues -- -0.32503 -0.32398 Alpha virt. eigenvalues -- 0.02311 0.03386 0.10682 0.15315 0.15510 Alpha virt. eigenvalues -- 0.16095 0.16358 0.16852 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18949 0.19150 0.20526 0.20550 0.20745 Alpha virt. eigenvalues -- 0.21905 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165143 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169187 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897563 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890056 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165050 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878566 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169151 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890048 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897563 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212300 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895302 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.891967 0.000000 0.000000 0.000000 14 C 0.000000 4.212345 0.000000 0.000000 15 H 0.000000 0.000000 0.891920 0.000000 16 H 0.000000 0.000000 0.000000 0.895297 Mulliken charges: 1 1 C -0.165143 2 H 0.121457 3 C -0.169187 4 H 0.102437 5 H 0.109944 6 C -0.165050 7 H 0.121434 8 C -0.169151 9 H 0.109952 10 H 0.102437 11 C -0.212300 12 H 0.104698 13 H 0.108033 14 C -0.212345 15 H 0.108080 16 H 0.104703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043687 3 C 0.043195 6 C -0.043615 8 C 0.043238 11 C 0.000431 14 C 0.000439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5457 Y= -0.0018 Z= 0.1266 Tot= 0.5602 N-N= 1.422028923486D+02 E-N=-2.403723527313D+02 KE=-2.140101806140D+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 0.000046997 0.000014504 -0.000065723 2 1 -0.000032555 -0.000007801 0.000029448 3 6 -0.000394276 0.000141524 0.000215413 4 1 0.000017036 0.000022375 -0.000013950 5 1 0.000009983 0.000012458 0.000002796 6 6 0.000047079 -0.000078474 -0.000053294 7 1 -0.000033033 0.000008650 0.000046310 8 6 -0.000411239 -0.000083436 0.000158403 9 1 -0.000005356 0.000008495 -0.000017594 10 1 0.000014577 0.000008206 -0.000029159 11 6 0.000436447 0.000125290 -0.000198076 12 1 0.000003716 0.000015416 -0.000014669 13 1 -0.000009638 0.000006221 0.000059677 14 6 0.000276517 -0.000165025 -0.000126881 15 1 0.000027301 -0.000016599 0.000023413 16 1 0.000006445 -0.000011803 -0.000016112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436447 RMS 0.000130741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416041 RMS 0.000064878 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00925 0.01461 0.02243 0.02319 0.02507 Eigenvalues --- 0.04024 0.04589 0.04800 0.05060 0.05420 Eigenvalues --- 0.05517 0.06217 0.06929 0.06974 0.07622 Eigenvalues --- 0.07963 0.08069 0.08392 0.08597 0.08842 Eigenvalues --- 0.08990 0.10021 0.11259 0.15694 0.15825 Eigenvalues --- 0.19863 0.20039 0.20971 0.33474 0.33477 Eigenvalues --- 0.33596 0.33597 0.33656 0.33658 0.33714 Eigenvalues --- 0.33718 0.33806 0.33810 0.42215 0.44938 Eigenvalues --- 0.47361 0.48767 Eigenvectors required to have negative eigenvalues: D31 D17 D34 D14 D30 1 0.21735 0.21724 0.21602 0.21593 0.21341 D18 D29 D19 D33 D15 1 0.21341 0.21337 0.21334 0.21209 0.21209 RFO step: Lambda0=9.254111884D-03 Lambda=-5.20878193D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.11338450 RMS(Int)= 0.10198679 Iteration 2 RMS(Cart)= 0.09909688 RMS(Int)= 0.00980198 Iteration 3 RMS(Cart)= 0.00790981 RMS(Int)= 0.00673305 Iteration 4 RMS(Cart)= 0.00004380 RMS(Int)= 0.00673293 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00673293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08222 -0.00001 0.00000 -0.00001 -0.00001 2.08221 R2 2.61061 0.00004 0.00000 -0.01830 -0.01610 2.59451 R3 2.64151 0.00004 0.00000 0.00004 0.00429 2.64580 R4 2.07652 0.00003 0.00000 0.00002 0.00002 2.07654 R5 2.08016 0.00000 0.00000 0.00000 0.00000 2.08016 R6 4.00622 0.00042 0.00000 -0.03879 -0.04071 3.96551 R7 2.08227 -0.00002 0.00000 -0.00002 -0.00002 2.08225 R8 2.61071 -0.00004 0.00000 0.01831 0.02047 2.63118 R9 2.08018 -0.00001 0.00000 -0.00001 -0.00001 2.08016 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R11 4.00622 0.00041 0.00000 0.04257 0.04140 4.04762 R12 2.07914 -0.00002 0.00000 -0.00002 -0.00002 2.07912 R13 2.07816 -0.00005 0.00000 -0.00005 -0.00005 2.07811 R14 2.61262 -0.00005 0.00000 -0.00003 -0.00398 2.60864 R15 2.07808 -0.00003 0.00000 -0.00003 -0.00003 2.07805 R16 2.07911 -0.00001 0.00000 -0.00001 -0.00001 2.07909 A1 2.08829 0.00001 0.00000 0.01965 0.02160 2.10989 A2 2.06603 -0.00002 0.00000 0.02213 0.02279 2.08882 A3 2.11508 0.00001 0.00000 -0.04322 -0.04673 2.06835 A4 2.09470 0.00000 0.00000 0.06155 0.06413 2.15884 A5 2.11630 0.00001 0.00000 -0.05691 -0.05761 2.05869 A6 1.73346 0.00000 0.00000 -0.03426 -0.04762 1.68584 A7 2.00264 0.00000 0.00000 0.00111 0.00064 2.00328 A8 1.77405 0.00000 0.00000 0.00988 0.02079 1.79483 A9 1.55004 -0.00001 0.00000 0.00346 0.00114 1.55118 A10 2.06591 0.00001 0.00000 -0.02218 -0.02179 2.04412 A11 2.11532 -0.00001 0.00000 0.04337 0.04108 2.15640 A12 2.08816 0.00001 0.00000 -0.01962 -0.01850 2.06966 A13 2.11661 -0.00001 0.00000 0.05696 0.05751 2.17412 A14 2.09473 -0.00001 0.00000 -0.06160 -0.05956 2.03516 A15 1.73278 0.00005 0.00000 0.03437 0.01917 1.75195 A16 2.00238 0.00001 0.00000 -0.00108 -0.00169 2.00069 A17 1.55026 -0.00002 0.00000 -0.00356 -0.00327 1.54698 A18 1.77440 -0.00004 0.00000 -0.00997 0.00014 1.77453 A19 1.57244 0.00004 0.00000 0.07193 0.08253 1.65497 A20 1.58516 0.00000 0.00000 -0.07595 -0.06070 1.52446 A21 1.91944 -0.00006 0.00000 0.01285 -0.01758 1.90186 A22 2.01210 -0.00001 0.00000 -0.00063 -0.00047 2.01163 A23 2.09470 -0.00001 0.00000 -0.02387 -0.02209 2.07261 A24 2.09457 0.00002 0.00000 0.02047 0.02157 2.11615 A25 1.91833 0.00001 0.00000 -0.01293 -0.04402 1.87431 A26 1.58461 0.00001 0.00000 0.07601 0.08695 1.67157 A27 1.57293 0.00000 0.00000 -0.07186 -0.05626 1.51667 A28 2.09493 -0.00001 0.00000 -0.02052 -0.01769 2.07723 A29 2.09478 0.00000 0.00000 0.02390 0.02384 2.11862 A30 2.01219 0.00000 0.00000 0.00061 0.00073 2.01292 D1 -0.00936 -0.00003 0.00000 0.04845 0.04659 0.03723 D2 2.71973 -0.00002 0.00000 0.06535 0.06698 2.78671 D3 -1.91758 -0.00002 0.00000 0.03623 0.03088 -1.88670 D4 2.95173 0.00000 0.00000 0.04152 0.03452 2.98625 D5 -0.60236 0.00001 0.00000 0.05842 0.05490 -0.54746 D6 1.04351 0.00000 0.00000 0.02929 0.01881 1.06232 D7 0.00033 -0.00001 0.00000 0.06599 0.06550 0.06583 D8 2.96353 0.00002 0.00000 0.07384 0.06847 3.03200 D9 -2.96300 -0.00004 0.00000 0.07298 0.07743 -2.88557 D10 0.00020 -0.00001 0.00000 0.08083 0.08040 0.08060 D11 -0.90458 0.00000 0.00000 -0.37552 -0.37272 -1.27730 D12 1.23349 0.00000 0.00000 -0.36781 -0.36652 0.86697 D13 -3.03743 0.00000 0.00000 -0.36770 -0.36882 2.87694 D14 -3.05946 0.00000 0.00000 -0.43273 -0.43097 2.79275 D15 -0.92139 0.00000 0.00000 -0.42501 -0.42478 -1.34616 D16 1.09088 0.00000 0.00000 -0.42490 -0.42707 0.66381 D17 1.21599 0.00001 0.00000 -0.43535 -0.43354 0.78245 D18 -2.92912 0.00001 0.00000 -0.42763 -0.42734 2.92673 D19 -0.91685 0.00001 0.00000 -0.42752 -0.42963 -1.34649 D20 0.60230 -0.00001 0.00000 0.05809 0.06047 0.66277 D21 -2.95168 -0.00001 0.00000 0.04128 0.04826 -2.90342 D22 -1.04347 -0.00002 0.00000 0.02903 0.03849 -1.00498 D23 -2.71992 0.00002 0.00000 0.06590 0.06327 -2.65665 D24 0.00929 0.00002 0.00000 0.04909 0.05106 0.06035 D25 1.91749 0.00001 0.00000 0.03684 0.04129 1.95878 D26 3.03816 0.00000 0.00000 -0.36785 -0.36692 2.67123 D27 -1.23286 -0.00001 0.00000 -0.36794 -0.36961 -1.60246 D28 0.90535 0.00000 0.00000 -0.37580 -0.37469 0.53066 D29 0.91728 0.00000 0.00000 -0.42771 -0.42655 0.49073 D30 2.92946 0.00000 0.00000 -0.42780 -0.42923 2.50022 D31 -1.21553 0.00001 0.00000 -0.43566 -0.43431 -1.64984 D32 -1.09024 0.00000 0.00000 -0.42510 -0.42412 -1.51436 D33 0.92193 -0.00001 0.00000 -0.42518 -0.42680 0.49513 D34 3.06013 0.00000 0.00000 -0.43305 -0.43188 2.62825 D35 -0.00054 0.00002 0.00000 0.41804 0.41294 0.41241 D36 -1.79968 0.00000 0.00000 0.34133 0.34260 -1.45708 D37 1.78383 0.00002 0.00000 0.33092 0.32438 2.10821 D38 -1.78499 0.00001 0.00000 0.33086 0.33239 -1.45260 D39 2.69905 -0.00001 0.00000 0.25415 0.26204 2.96110 D40 -0.00062 0.00001 0.00000 0.24373 0.24382 0.24320 D41 1.79987 -0.00001 0.00000 0.34134 0.33517 2.13504 D42 0.00072 -0.00003 0.00000 0.26463 0.26483 0.26555 D43 -2.69895 -0.00001 0.00000 0.25421 0.24661 -2.45234 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.721045 0.001800 NO RMS Displacement 0.211084 0.001200 NO Predicted change in Energy= 1.873596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249327 0.773989 -0.242301 2 1 0 -1.850674 1.360657 -0.955248 3 6 0 -0.333409 1.385435 0.577601 4 1 0 -0.167218 2.471359 0.602868 5 1 0 -0.011833 0.848295 1.483011 6 6 0 -1.242741 -0.623565 -0.326405 7 1 0 -1.802160 -1.079288 -1.159177 8 6 0 -0.418655 -1.437161 0.446650 9 1 0 -0.166947 -1.248715 1.501561 10 1 0 -0.332844 -2.487708 0.135944 11 6 0 1.504346 -0.666065 -0.096716 12 1 0 1.988634 -0.950117 0.849472 13 1 0 1.531474 -1.431355 -0.885964 14 6 0 1.380170 0.674244 -0.402900 15 1 0 1.057056 0.962783 -1.413635 16 1 0 1.941941 1.442546 0.148991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101859 0.000000 3 C 1.372958 2.156927 0.000000 4 H 2.183194 2.548609 1.098858 0.000000 5 H 2.124527 3.096605 1.100771 1.852872 0.000000 6 C 1.400098 2.168448 2.383316 3.405709 2.637327 7 H 2.140308 2.448933 3.353877 4.287765 3.728539 8 C 2.460458 3.441480 2.826918 3.919714 2.542215 9 H 2.881654 3.959756 2.796454 3.827088 2.102821 10 H 3.409057 4.278367 3.898243 4.983753 3.612000 11 C 3.110895 4.012585 2.835613 3.623117 2.662259 12 H 3.827388 4.830836 3.304633 4.051545 2.763607 13 H 3.607034 4.386235 3.681592 4.509252 3.631892 14 C 2.636284 3.348821 2.098458 2.575966 2.350452 15 H 2.593659 2.970406 2.465167 2.800166 3.089690 16 H 3.283941 3.950946 2.316071 2.390191 2.439257 6 7 8 9 10 6 C 0.000000 7 H 1.101881 0.000000 8 C 1.392362 2.149614 0.000000 9 H 2.211245 3.127643 1.100775 0.000000 10 H 2.125255 2.412442 1.098885 1.851360 0.000000 11 C 2.757001 3.497508 2.141908 2.384783 2.597649 12 H 3.454144 4.292024 2.488879 2.271763 2.874468 13 H 2.943111 3.363289 2.361969 2.935688 2.373997 14 C 2.927426 3.711341 2.900955 3.117421 3.636304 15 H 2.997939 3.522772 3.376110 3.858403 4.029752 16 H 3.825836 4.699919 3.735469 3.676920 4.541113 11 12 13 14 15 11 C 0.000000 12 H 1.100223 0.000000 13 H 1.099689 1.858043 0.000000 14 C 1.380434 2.139442 2.165592 0.000000 15 H 2.141843 3.106232 2.497079 1.099655 0.000000 16 H 2.167511 2.493530 3.082032 1.100209 1.858761 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 -1.377843 0.502631 -0.227765 2 1 0 -2.089134 0.964473 -0.931227 3 6 0 -0.593623 1.276577 0.591393 4 1 0 -0.644714 2.373719 0.625398 5 1 0 -0.164732 0.806622 1.489665 6 6 0 -1.096401 -0.865464 -0.324615 7 1 0 -1.561970 -1.416304 -1.157659 8 6 0 -0.121479 -1.506264 0.435367 9 1 0 0.097049 -1.279840 1.490205 10 1 0 0.167251 -2.516836 0.114544 11 6 0 1.606935 -0.366761 -0.114077 12 1 0 2.145752 -0.556811 0.826161 13 1 0 1.777803 -1.105653 -0.910418 14 6 0 1.218198 0.924965 -0.407207 15 1 0 0.835948 1.151708 -1.413047 16 1 0 1.622026 1.784819 0.147800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3913223 3.8829554 2.4889823 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 142.4555179127 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995347 -0.008007 -0.004454 -0.095917 Ang= -11.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116624151445 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.003773960 -0.007746868 -0.005068963 2 1 0.000314286 -0.001455165 0.000493867 3 6 0.006987886 0.005170464 0.009395035 4 1 -0.002502020 -0.001149056 -0.002579942 5 1 0.002020126 0.003123790 0.004663213 6 6 0.000972179 -0.006118389 0.004964491 7 1 -0.000431887 -0.001177281 -0.000178223 8 6 -0.006241530 0.007769918 -0.010094972 9 1 -0.001460216 0.003214917 -0.003053388 10 1 0.001331263 -0.002183687 0.002283897 11 6 0.000160490 -0.002313864 0.001023357 12 1 0.000310740 -0.001502763 -0.000444144 13 1 -0.001931607 0.000912051 -0.000128087 14 6 0.001859169 0.003034812 -0.001150136 15 1 0.001799704 0.001294885 -0.000969026 16 1 0.000585375 -0.000873764 0.000843019 ------------------------------------------------------------------- Cartesian Forces: Max 0.010094972 RMS 0.003681875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012247696 RMS 0.002517557 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00205 0.01467 0.02244 0.02322 0.02514 Eigenvalues --- 0.04023 0.04590 0.04857 0.05097 0.05368 Eigenvalues --- 0.05683 0.06218 0.06822 0.07033 0.07572 Eigenvalues --- 0.07851 0.08211 0.08329 0.08531 0.08809 Eigenvalues --- 0.08865 0.09926 0.11149 0.15652 0.15827 Eigenvalues --- 0.19371 0.19714 0.21253 0.33474 0.33477 Eigenvalues --- 0.33593 0.33596 0.33656 0.33658 0.33713 Eigenvalues --- 0.33718 0.33805 0.33810 0.42207 0.44884 Eigenvalues --- 0.47420 0.48755 Eigenvectors required to have negative eigenvalues: D30 D31 D33 D29 D34 1 -0.22442 -0.22414 -0.22221 -0.22207 -0.22192 D32 D35 D27 D28 D26 1 -0.21985 0.21783 -0.20914 -0.20885 -0.20678 RFO step: Lambda0=4.941461675D-03 Lambda=-2.59465397D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11794564 RMS(Int)= 0.03461452 Iteration 2 RMS(Cart)= 0.03969840 RMS(Int)= 0.00450843 Iteration 3 RMS(Cart)= 0.00097939 RMS(Int)= 0.00444750 Iteration 4 RMS(Cart)= 0.00000282 RMS(Int)= 0.00444750 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00444750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 -0.00127 0.00000 -0.00623 -0.00623 2.07598 R2 2.59451 0.01225 0.00000 0.03841 0.04194 2.63645 R3 2.64580 -0.00190 0.00000 -0.00109 0.00371 2.64951 R4 2.07654 -0.00157 0.00000 -0.00772 -0.00772 2.06882 R5 2.08016 0.00290 0.00000 0.01426 0.01426 2.09441 R6 3.96551 0.00277 0.00000 0.01824 0.01634 3.98185 R7 2.08225 0.00084 0.00000 0.00417 0.00417 2.08643 R8 2.63118 -0.01205 0.00000 -0.03192 -0.03040 2.60078 R9 2.08016 -0.00271 0.00000 -0.01330 -0.01330 2.06687 R10 2.07659 0.00155 0.00000 0.00755 0.00755 2.08414 R11 4.04762 0.00102 0.00000 0.03881 0.03651 4.08413 R12 2.07912 0.00014 0.00000 0.00072 0.00072 2.07984 R13 2.07811 -0.00059 0.00000 -0.00282 -0.00282 2.07529 R14 2.60864 0.00231 0.00000 0.00500 0.00155 2.61019 R15 2.07805 0.00070 0.00000 0.00348 0.00348 2.08153 R16 2.07909 0.00011 0.00000 0.00057 0.00057 2.07966 A1 2.10989 -0.00055 0.00000 -0.00358 -0.00267 2.10723 A2 2.08882 -0.00244 0.00000 -0.02505 -0.02478 2.06404 A3 2.06835 0.00308 0.00000 0.02500 0.02322 2.09156 A4 2.15884 -0.00076 0.00000 -0.00414 -0.00168 2.15716 A5 2.05869 0.00131 0.00000 0.01647 0.01584 2.07453 A6 1.68584 -0.00152 0.00000 -0.04272 -0.05058 1.63527 A7 2.00328 -0.00082 0.00000 -0.01318 -0.01411 1.98917 A8 1.79483 0.00072 0.00000 0.02752 0.03300 1.82783 A9 1.55118 0.00188 0.00000 0.02185 0.02227 1.57345 A10 2.04412 0.00275 0.00000 0.00438 0.00542 2.04954 A11 2.15640 -0.00380 0.00000 0.00397 0.00076 2.15715 A12 2.06966 0.00099 0.00000 -0.01232 -0.01089 2.05877 A13 2.17412 -0.00147 0.00000 -0.00666 -0.00708 2.16704 A14 2.03516 0.00039 0.00000 -0.00535 -0.00320 2.03197 A15 1.75195 0.00479 0.00000 0.04802 0.03660 1.78855 A16 2.00069 0.00063 0.00000 0.00145 0.00077 2.00145 A17 1.54698 -0.00273 0.00000 -0.03138 -0.02864 1.51834 A18 1.77453 -0.00134 0.00000 0.00750 0.01336 1.78790 A19 1.65497 0.00124 0.00000 0.05080 0.05571 1.71068 A20 1.52446 -0.00263 0.00000 -0.05599 -0.04358 1.48089 A21 1.90186 0.00082 0.00000 -0.01337 -0.03362 1.86824 A22 2.01163 -0.00002 0.00000 0.00075 0.00041 2.01204 A23 2.07261 -0.00068 0.00000 -0.01281 -0.00912 2.06350 A24 2.11615 0.00094 0.00000 0.02063 0.01886 2.13501 A25 1.87431 -0.00396 0.00000 -0.07056 -0.08782 1.78649 A26 1.67157 0.00398 0.00000 0.08189 0.08554 1.75710 A27 1.51667 0.00015 0.00000 -0.02154 -0.01010 1.50657 A28 2.07723 -0.00131 0.00000 -0.01244 -0.00925 2.06798 A29 2.11862 0.00159 0.00000 0.02137 0.02083 2.13945 A30 2.01292 -0.00020 0.00000 -0.00264 -0.00388 2.00904 D1 0.03723 0.00016 0.00000 0.01132 0.01040 0.04763 D2 2.78671 -0.00081 0.00000 0.00616 0.00769 2.79439 D3 -1.88670 0.00069 0.00000 0.01044 0.00733 -1.87936 D4 2.98625 0.00044 0.00000 -0.01278 -0.01613 2.97011 D5 -0.54746 -0.00053 0.00000 -0.01795 -0.01884 -0.56631 D6 1.06232 0.00097 0.00000 -0.01367 -0.01920 1.04312 D7 0.06583 0.00032 0.00000 0.03962 0.03951 0.10534 D8 3.03200 0.00003 0.00000 0.01185 0.00928 3.04129 D9 -2.88557 -0.00017 0.00000 0.06108 0.06305 -2.82252 D10 0.08060 -0.00045 0.00000 0.03331 0.03283 0.11343 D11 -1.27730 0.00191 0.00000 -0.21273 -0.20839 -1.48570 D12 0.86697 0.00094 0.00000 -0.21325 -0.21361 0.65336 D13 2.87694 0.00070 0.00000 -0.21878 -0.21869 2.65825 D14 2.79275 0.00307 0.00000 -0.20110 -0.19747 2.59528 D15 -1.34616 0.00210 0.00000 -0.20162 -0.20269 -1.54885 D16 0.66381 0.00186 0.00000 -0.20715 -0.20777 0.45604 D17 0.78245 0.00340 0.00000 -0.19519 -0.19227 0.59018 D18 2.92673 0.00242 0.00000 -0.19571 -0.19749 2.72923 D19 -1.34649 0.00219 0.00000 -0.20124 -0.20257 -1.54906 D20 0.66277 0.00054 0.00000 0.08304 0.08292 0.74568 D21 -2.90342 -0.00050 0.00000 0.05427 0.05786 -2.84556 D22 -1.00498 0.00090 0.00000 0.08953 0.09452 -0.91047 D23 -2.65665 0.00041 0.00000 0.05649 0.05409 -2.60256 D24 0.06035 -0.00063 0.00000 0.02771 0.02903 0.08938 D25 1.95878 0.00077 0.00000 0.06298 0.06569 2.02447 D26 2.67123 0.00050 0.00000 -0.29672 -0.29846 2.37277 D27 -1.60246 0.00028 0.00000 -0.30056 -0.30334 -1.90581 D28 0.53066 0.00042 0.00000 -0.30177 -0.30241 0.22824 D29 0.49073 0.00209 0.00000 -0.28818 -0.28833 0.20240 D30 2.50022 0.00186 0.00000 -0.29202 -0.29322 2.20700 D31 -1.64984 0.00201 0.00000 -0.29322 -0.29229 -1.94213 D32 -1.51436 0.00213 0.00000 -0.28338 -0.28364 -1.79800 D33 0.49513 0.00190 0.00000 -0.28722 -0.28852 0.20660 D34 2.62825 0.00205 0.00000 -0.28843 -0.28760 2.34065 D35 0.41241 0.00348 0.00000 0.31435 0.30724 0.71965 D36 -1.45708 0.00185 0.00000 0.26615 0.26471 -1.19237 D37 2.10821 0.00170 0.00000 0.24996 0.24433 2.35254 D38 -1.45260 0.00173 0.00000 0.26634 0.26505 -1.18754 D39 2.96110 0.00011 0.00000 0.21815 0.22252 -3.09957 D40 0.24320 -0.00005 0.00000 0.20195 0.20214 0.44535 D41 2.13504 0.00115 0.00000 0.24455 0.23834 2.37339 D42 0.26555 -0.00048 0.00000 0.19635 0.19581 0.46136 D43 -2.45234 -0.00063 0.00000 0.18015 0.17543 -2.27691 Item Value Threshold Converged? Maximum Force 0.012248 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.553892 0.001800 NO RMS Displacement 0.151048 0.001200 NO Predicted change in Energy= 5.735090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238156 0.791209 -0.175068 2 1 0 -1.855719 1.407178 -0.842926 3 6 0 -0.272032 1.376212 0.643968 4 1 0 -0.102722 2.456102 0.704815 5 1 0 0.095133 0.812527 1.524769 6 6 0 -1.253984 -0.599646 -0.351248 7 1 0 -1.808825 -0.996052 -1.219595 8 6 0 -0.439894 -1.464632 0.343871 9 1 0 -0.233907 -1.387014 1.415230 10 1 0 -0.332973 -2.480014 -0.073161 11 6 0 1.522931 -0.619675 0.020960 12 1 0 1.899077 -0.707069 1.051595 13 1 0 1.688532 -1.499593 -0.614930 14 6 0 1.338069 0.645315 -0.502004 15 1 0 0.923844 0.738234 -1.518408 16 1 0 1.898441 1.522252 -0.144116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098560 0.000000 3 C 1.395150 2.172527 0.000000 4 H 2.198926 2.562956 1.094775 0.000000 5 H 2.160454 3.124966 1.108315 1.847379 0.000000 6 C 1.402059 2.152016 2.420475 3.431949 2.708097 7 H 2.147324 2.433021 3.385592 4.304824 3.798361 8 C 2.448538 3.414724 2.861578 3.951724 2.620348 9 H 2.877885 3.941707 2.869097 3.910427 2.226712 10 H 3.395680 4.245180 3.922813 5.002350 3.684763 11 C 3.106867 4.033572 2.755648 3.545534 2.520168 12 H 3.686702 4.707201 3.036434 3.759402 2.405676 13 H 3.742560 4.589445 3.701200 4.538484 3.530315 14 C 2.600982 3.301051 2.107104 2.609835 2.383413 15 H 2.545901 2.937641 2.552059 2.991259 3.154870 16 H 3.220812 3.820379 2.313733 2.365886 2.557500 6 7 8 9 10 6 C 0.000000 7 H 1.104089 0.000000 8 C 1.376275 2.130251 0.000000 9 H 2.186538 3.094434 1.093739 0.000000 10 H 2.112197 2.386335 1.102882 1.849262 0.000000 11 C 2.801820 3.575085 2.161227 2.370501 2.629467 12 H 3.452724 4.357792 2.558429 2.268077 3.064385 13 H 3.088338 3.584785 2.334677 2.798212 2.311108 14 C 2.879478 3.621045 2.885920 3.205816 3.569870 15 H 2.809826 3.250311 3.190687 3.803064 3.745057 16 H 3.805672 4.608941 3.824580 3.929668 4.582835 11 12 13 14 15 11 C 0.000000 12 H 1.100605 0.000000 13 H 1.098196 1.857344 0.000000 14 C 1.381255 2.134793 2.176283 0.000000 15 H 2.138335 3.105623 2.531578 1.101496 0.000000 16 H 2.180850 2.529742 3.065497 1.100508 1.858279 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 -1.301099 0.674196 -0.166839 2 1 0 -1.978048 1.226558 -0.832775 3 6 0 -0.368177 1.349159 0.620895 4 1 0 -0.283109 2.439980 0.658376 5 1 0 0.059235 0.833570 1.503986 6 6 0 -1.210993 -0.716869 -0.317127 7 1 0 -1.749765 -1.172668 -1.166235 8 6 0 -0.318059 -1.501523 0.376503 9 1 0 -0.097989 -1.386711 1.441703 10 1 0 -0.139808 -2.513537 -0.023999 11 6 0 1.565625 -0.512249 -0.002935 12 1 0 1.967472 -0.549414 1.021014 13 1 0 1.787457 -1.389010 -0.625923 14 6 0 1.271768 0.723743 -0.545004 15 1 0 0.831811 0.763721 -1.554029 16 1 0 1.768349 1.648770 -0.215079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727762 3.8907553 2.5124237 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 142.4883550295 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998011 0.008437 -0.007025 0.062069 Ang= 7.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.122571216124 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0057 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 0.010728573 0.000411735 0.007930858 2 1 -0.000275635 0.001657949 0.000333899 3 6 -0.008896305 -0.013945602 -0.004126703 4 1 -0.002940074 0.001004575 -0.003615220 5 1 -0.001316341 0.003916693 -0.001332847 6 6 -0.004073927 0.008403439 -0.002937892 7 1 -0.001214923 0.001009058 0.000114061 8 6 0.001861039 -0.005158480 -0.001523167 9 1 0.001304755 0.003870006 0.002259628 10 1 0.001473008 -0.001037647 0.003312980 11 6 0.000957302 -0.000961465 -0.000752633 12 1 0.002156152 -0.002005416 -0.000842636 13 1 -0.003074776 0.000529029 -0.001342809 14 6 0.001484747 0.002036405 0.001085591 15 1 0.002654906 0.001538320 -0.000767131 16 1 -0.000828499 -0.001268598 0.002204023 ------------------------------------------------------------------- Cartesian Forces: Max 0.013945602 RMS 0.003894706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014684038 RMS 0.002277528 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00175 0.01447 0.02249 0.02335 0.02516 Eigenvalues --- 0.03961 0.04568 0.04945 0.05139 0.05484 Eigenvalues --- 0.05642 0.06423 0.06637 0.07057 0.07601 Eigenvalues --- 0.07771 0.07992 0.08228 0.08346 0.08712 Eigenvalues --- 0.09054 0.09808 0.10972 0.15569 0.15772 Eigenvalues --- 0.18627 0.19459 0.21608 0.33474 0.33477 Eigenvalues --- 0.33596 0.33604 0.33656 0.33658 0.33713 Eigenvalues --- 0.33718 0.33805 0.33810 0.42284 0.45095 Eigenvalues --- 0.47511 0.48707 Eigenvectors required to have negative eigenvalues: D30 D29 D27 D26 D33 1 0.23345 0.23049 0.22986 0.22690 0.22567 D32 D31 D28 D34 D35 1 0.22270 0.22188 0.21829 0.21410 -0.19899 RFO step: Lambda0=7.170968812D-03 Lambda=-1.62488736D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11530129 RMS(Int)= 0.02200521 Iteration 2 RMS(Cart)= 0.02408081 RMS(Int)= 0.00363798 Iteration 3 RMS(Cart)= 0.00039679 RMS(Int)= 0.00362319 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00362319 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00362319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07598 0.00088 0.00000 0.00274 0.00274 2.07872 R2 2.63645 -0.01468 0.00000 -0.05186 -0.04763 2.58882 R3 2.64951 -0.00546 0.00000 -0.01847 -0.01405 2.63546 R4 2.06882 0.00034 0.00000 -0.00088 -0.00088 2.06795 R5 2.09441 -0.00349 0.00000 -0.01442 -0.01442 2.08000 R6 3.98185 0.00156 0.00000 0.03519 0.03288 4.01473 R7 2.08643 0.00016 0.00000 0.00237 0.00237 2.08880 R8 2.60078 0.00648 0.00000 0.02714 0.02753 2.62832 R9 2.06687 0.00273 0.00000 0.01056 0.01056 2.07743 R10 2.08414 -0.00015 0.00000 0.00180 0.00180 2.08595 R11 4.08413 -0.00044 0.00000 0.04024 0.03765 4.12178 R12 2.07984 0.00011 0.00000 0.00086 0.00086 2.08070 R13 2.07529 -0.00011 0.00000 -0.00157 -0.00157 2.07372 R14 2.61019 0.00025 0.00000 -0.00497 -0.00640 2.60379 R15 2.08153 -0.00016 0.00000 0.00035 0.00035 2.08188 R16 2.07966 -0.00072 0.00000 -0.00377 -0.00377 2.07589 A1 2.10723 -0.00200 0.00000 -0.00546 -0.00580 2.10143 A2 2.06404 0.00046 0.00000 0.01746 0.01634 2.08039 A3 2.09156 0.00171 0.00000 -0.00885 -0.00789 2.08368 A4 2.15716 -0.00315 0.00000 -0.02687 -0.02570 2.13146 A5 2.07453 0.00137 0.00000 0.00063 0.00081 2.07534 A6 1.63527 0.00341 0.00000 -0.01806 -0.02480 1.61046 A7 1.98917 0.00094 0.00000 0.01069 0.00910 1.99827 A8 1.82783 -0.00094 0.00000 0.02663 0.03178 1.85961 A9 1.57345 -0.00003 0.00000 0.03775 0.03709 1.61054 A10 2.04954 0.00003 0.00000 -0.01690 -0.01597 2.03357 A11 2.15715 -0.00240 0.00000 0.00546 0.00296 2.16011 A12 2.05877 0.00239 0.00000 0.00922 0.01030 2.06907 A13 2.16704 -0.00141 0.00000 -0.00047 -0.00106 2.16598 A14 2.03197 0.00192 0.00000 0.01046 0.01274 2.04470 A15 1.78855 0.00091 0.00000 0.03402 0.02283 1.81138 A16 2.00145 -0.00007 0.00000 -0.00410 -0.00466 1.99679 A17 1.51834 -0.00162 0.00000 -0.06101 -0.05821 1.46013 A18 1.78790 -0.00065 0.00000 0.01024 0.01533 1.80323 A19 1.71068 -0.00092 0.00000 0.04603 0.04591 1.75660 A20 1.48089 0.00116 0.00000 -0.02976 -0.01867 1.46221 A21 1.86824 -0.00085 0.00000 -0.05945 -0.07129 1.79694 A22 2.01204 -0.00020 0.00000 0.00151 0.00063 2.01267 A23 2.06350 0.00073 0.00000 -0.01392 -0.01076 2.05274 A24 2.13501 -0.00030 0.00000 0.03227 0.02943 2.16443 A25 1.78649 -0.00080 0.00000 -0.09033 -0.10108 1.68541 A26 1.75710 -0.00074 0.00000 0.06906 0.06809 1.82519 A27 1.50657 0.00168 0.00000 -0.00173 0.00878 1.51535 A28 2.06798 0.00052 0.00000 -0.01127 -0.00777 2.06021 A29 2.13945 -0.00046 0.00000 0.02420 0.02290 2.16235 A30 2.00904 -0.00013 0.00000 -0.00069 -0.00262 2.00641 D1 0.04763 0.00012 0.00000 -0.00073 -0.00181 0.04582 D2 2.79439 -0.00218 0.00000 -0.04534 -0.04424 2.75015 D3 -1.87936 -0.00021 0.00000 -0.01207 -0.01548 -1.89484 D4 2.97011 0.00110 0.00000 0.01814 0.01472 2.98484 D5 -0.56631 -0.00120 0.00000 -0.02647 -0.02771 -0.59401 D6 1.04312 0.00077 0.00000 0.00680 0.00106 1.04418 D7 0.10534 -0.00089 0.00000 0.01046 0.00984 0.11518 D8 3.04129 -0.00044 0.00000 -0.00137 -0.00405 3.03724 D9 -2.82252 -0.00153 0.00000 -0.00519 -0.00378 -2.82630 D10 0.11343 -0.00108 0.00000 -0.01702 -0.01767 0.09576 D11 -1.48570 -0.00042 0.00000 -0.19841 -0.19632 -1.68202 D12 0.65336 -0.00042 0.00000 -0.21723 -0.21903 0.43433 D13 2.65825 -0.00027 0.00000 -0.21710 -0.21721 2.44104 D14 2.59528 0.00194 0.00000 -0.17020 -0.16770 2.42757 D15 -1.54885 0.00193 0.00000 -0.18902 -0.19041 -1.73927 D16 0.45604 0.00209 0.00000 -0.18889 -0.18859 0.26744 D17 0.59018 0.00109 0.00000 -0.19564 -0.19418 0.39600 D18 2.72923 0.00108 0.00000 -0.21446 -0.21689 2.51234 D19 -1.54906 0.00124 0.00000 -0.21433 -0.21507 -1.76413 D20 0.74568 -0.00149 0.00000 0.05402 0.05387 0.79955 D21 -2.84556 -0.00032 0.00000 0.06835 0.07151 -2.77405 D22 -0.91047 0.00028 0.00000 0.10601 0.11044 -0.80003 D23 -2.60256 -0.00131 0.00000 0.03926 0.03683 -2.56574 D24 0.08938 -0.00013 0.00000 0.05359 0.05447 0.14385 D25 2.02447 0.00047 0.00000 0.09125 0.09339 2.11786 D26 2.37277 -0.00028 0.00000 -0.28054 -0.28277 2.09000 D27 -1.90581 -0.00033 0.00000 -0.28396 -0.28621 -2.19202 D28 0.22824 -0.00036 0.00000 -0.26436 -0.26433 -0.03608 D29 0.20240 0.00146 0.00000 -0.26888 -0.26985 -0.06745 D30 2.20700 0.00142 0.00000 -0.27230 -0.27329 1.93372 D31 -1.94213 0.00138 0.00000 -0.25269 -0.25141 -2.19354 D32 -1.79800 0.00192 0.00000 -0.25179 -0.25281 -2.05081 D33 0.20660 0.00187 0.00000 -0.25521 -0.25625 -0.04964 D34 2.34065 0.00184 0.00000 -0.23560 -0.23437 2.10629 D35 0.71965 -0.00348 0.00000 0.22169 0.21292 0.93257 D36 -1.19237 -0.00228 0.00000 0.20164 0.19836 -0.99402 D37 2.35254 -0.00208 0.00000 0.16679 0.16097 2.51351 D38 -1.18754 -0.00213 0.00000 0.21169 0.20848 -0.97907 D39 -3.09957 -0.00093 0.00000 0.19164 0.19391 -2.90566 D40 0.44535 -0.00074 0.00000 0.15679 0.15652 0.60187 D41 2.37339 -0.00271 0.00000 0.15723 0.15110 2.52448 D42 0.46136 -0.00151 0.00000 0.13718 0.13653 0.59789 D43 -2.27691 -0.00132 0.00000 0.10233 0.09914 -2.17777 Item Value Threshold Converged? Maximum Force 0.014684 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.506336 0.001800 NO RMS Displacement 0.133971 0.001200 NO Predicted change in Energy= 7.384839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216195 0.820176 -0.129801 2 1 0 -1.839944 1.492555 -0.737146 3 6 0 -0.234277 1.327814 0.679452 4 1 0 -0.064341 2.403847 0.783331 5 1 0 0.116971 0.726018 1.531495 6 6 0 -1.264383 -0.553043 -0.368387 7 1 0 -1.854219 -0.881429 -1.243623 8 6 0 -0.432483 -1.475905 0.256688 9 1 0 -0.220306 -1.482963 1.335323 10 1 0 -0.299746 -2.452349 -0.240700 11 6 0 1.546283 -0.568757 0.118888 12 1 0 1.801720 -0.474812 1.185782 13 1 0 1.820550 -1.523717 -0.346988 14 6 0 1.306037 0.591235 -0.584829 15 1 0 0.834012 0.506943 -1.576693 16 1 0 1.828136 1.539720 -0.399040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100010 0.000000 3 C 1.369946 2.147570 0.000000 4 H 2.160692 2.508998 1.094310 0.000000 5 H 2.132160 3.092544 1.100687 1.846004 0.000000 6 C 1.394624 2.156786 2.386778 3.392602 2.674638 7 H 2.131463 2.427452 3.347116 4.255026 3.764407 8 C 2.456740 3.432260 2.842333 3.932602 2.602979 9 H 2.905656 3.971406 2.886318 3.928907 2.243176 10 H 3.400235 4.263911 3.891092 4.968570 3.662833 11 C 3.101978 4.055654 2.661128 3.445571 2.390571 12 H 3.537735 4.563979 2.766065 3.454102 2.097591 13 H 3.842243 4.759132 3.661574 4.500688 3.390012 14 C 2.573154 3.276091 2.124505 2.652425 2.431228 15 H 2.528826 2.970911 2.627786 3.158321 3.197338 16 H 3.139774 3.683931 2.337005 2.392944 2.705024 6 7 8 9 10 6 C 0.000000 7 H 1.105343 0.000000 8 C 1.390845 2.150737 0.000000 9 H 2.203968 3.111669 1.099329 0.000000 10 H 2.134055 2.426939 1.103837 1.851991 0.000000 11 C 2.852635 3.676631 2.181151 2.331593 2.661775 12 H 3.438393 4.408315 2.618600 2.264359 3.218954 13 H 3.234111 3.836719 2.332995 2.645170 2.317176 14 C 2.821928 3.548234 2.829076 3.212321 3.458376 15 H 2.643263 3.043863 2.982781 3.681189 3.439141 16 H 3.734202 4.487206 3.825489 4.042368 4.526540 11 12 13 14 15 11 C 0.000000 12 H 1.101061 0.000000 13 H 1.097366 1.857402 0.000000 14 C 1.377867 2.125376 2.189592 0.000000 15 H 2.130599 3.087324 2.570799 1.101683 0.000000 16 H 2.189375 2.563336 3.063888 1.098511 1.855202 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 -1.336862 0.602285 -0.115348 2 1 0 -2.075791 1.145436 -0.722796 3 6 0 -0.419616 1.287427 0.636975 4 1 0 -0.414289 2.380191 0.694899 5 1 0 0.047126 0.782626 1.496532 6 6 0 -1.180456 -0.770977 -0.301535 7 1 0 -1.740225 -1.222026 -1.141175 8 6 0 -0.196807 -1.528921 0.324890 9 1 0 0.048173 -1.458215 1.394239 10 1 0 0.068889 -2.493648 -0.141117 11 6 0 1.613143 -0.336834 0.079059 12 1 0 1.884908 -0.160288 1.131348 13 1 0 2.016299 -1.257415 -0.361632 14 6 0 1.174735 0.742295 -0.657009 15 1 0 0.689984 0.545354 -1.626512 16 1 0 1.550101 1.766335 -0.525976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4556446 3.8789698 2.5685300 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 142.9268651439 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999318 0.005473 -0.008168 -0.035584 Ang= 4.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.132343994909 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0062 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 -0.008698734 -0.002402317 -0.004579464 2 1 -0.000777713 -0.000028265 -0.001095642 3 6 0.002148929 0.006532842 0.010264298 4 1 0.000685050 0.002594248 -0.002281235 5 1 0.002244623 0.003037550 0.003012143 6 6 0.002927848 -0.016483508 -0.000876024 7 1 0.000616091 -0.001190521 0.001030403 8 6 -0.009311886 0.005502008 -0.004553823 9 1 -0.000631926 0.003979951 -0.001208795 10 1 -0.000418589 0.000753095 0.003007146 11 6 0.002848011 -0.002068819 -0.003167398 12 1 0.006112287 -0.003271786 -0.000604349 13 1 -0.004440658 0.000210659 -0.002378657 14 6 0.005493024 0.000658340 0.001309695 15 1 0.003283781 0.002005585 -0.002255729 16 1 -0.002080138 0.000170937 0.004377430 ------------------------------------------------------------------- Cartesian Forces: Max 0.016483508 RMS 0.004363031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015524003 RMS 0.002921333 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00266 0.01438 0.02249 0.02332 0.02510 Eigenvalues --- 0.03857 0.04567 0.05003 0.05081 0.05568 Eigenvalues --- 0.05718 0.06515 0.06723 0.07035 0.07573 Eigenvalues --- 0.07703 0.07908 0.08058 0.08158 0.08717 Eigenvalues --- 0.09251 0.09635 0.10806 0.15583 0.15757 Eigenvalues --- 0.18083 0.19029 0.21798 0.33474 0.33477 Eigenvalues --- 0.33596 0.33609 0.33657 0.33658 0.33713 Eigenvalues --- 0.33719 0.33807 0.33814 0.42400 0.45339 Eigenvalues --- 0.47653 0.48617 Eigenvectors required to have negative eigenvalues: D30 D33 D27 D29 D32 1 0.26864 0.26298 0.26005 0.25924 0.25358 D26 D31 D34 D28 D35 1 0.25065 0.24173 0.23607 0.23314 -0.17111 RFO step: Lambda0=1.066996557D-02 Lambda=-3.64243796D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.09950293 RMS(Int)= 0.02115917 Iteration 2 RMS(Cart)= 0.02116396 RMS(Int)= 0.00277034 Iteration 3 RMS(Cart)= 0.00035057 RMS(Int)= 0.00275226 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00275226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07872 0.00103 0.00000 0.00532 0.00532 2.08404 R2 2.58882 0.01552 0.00000 0.04545 0.04910 2.63792 R3 2.63546 0.00726 0.00000 0.02935 0.03307 2.66853 R4 2.06795 0.00244 0.00000 0.01051 0.01051 2.07846 R5 2.08000 0.00139 0.00000 0.00304 0.00304 2.08304 R6 4.01473 0.00614 0.00000 0.17127 0.16953 4.18426 R7 2.08880 -0.00079 0.00000 -0.00237 -0.00237 2.08642 R8 2.62832 -0.01083 0.00000 -0.02709 -0.02662 2.60170 R9 2.07743 -0.00133 0.00000 -0.00419 -0.00419 2.07324 R10 2.08595 -0.00207 0.00000 -0.00836 -0.00836 2.07759 R11 4.12178 0.00595 0.00000 0.13349 0.13079 4.25257 R12 2.08070 0.00055 0.00000 0.00317 0.00317 2.08388 R13 2.07372 -0.00028 0.00000 -0.00240 -0.00240 2.07132 R14 2.60379 0.00134 0.00000 -0.00189 -0.00265 2.60114 R15 2.08188 0.00047 0.00000 0.00295 0.00295 2.08483 R16 2.07589 -0.00010 0.00000 -0.00193 -0.00193 2.07396 A1 2.10143 0.00118 0.00000 -0.00887 -0.00898 2.09245 A2 2.08039 -0.00111 0.00000 -0.02401 -0.02468 2.05571 A3 2.08368 -0.00011 0.00000 0.03161 0.03219 2.11586 A4 2.13146 0.00175 0.00000 0.01141 0.01235 2.14381 A5 2.07534 -0.00036 0.00000 0.00299 0.00304 2.07838 A6 1.61046 -0.00108 0.00000 -0.01664 -0.02091 1.58955 A7 1.99827 -0.00105 0.00000 -0.01884 -0.01927 1.97900 A8 1.85961 -0.00032 0.00000 0.00106 0.00453 1.86414 A9 1.61054 0.00053 0.00000 0.02827 0.02800 1.63854 A10 2.03357 0.00180 0.00000 -0.00566 -0.00478 2.02878 A11 2.16011 -0.00036 0.00000 0.02577 0.02254 2.18265 A12 2.06907 -0.00157 0.00000 -0.02951 -0.02852 2.04055 A13 2.16598 0.00098 0.00000 0.02355 0.02309 2.18907 A14 2.04470 -0.00232 0.00000 -0.03322 -0.03118 2.01352 A15 1.81138 0.00477 0.00000 0.04539 0.03554 1.84692 A16 1.99679 0.00093 0.00000 0.00832 0.00806 2.00485 A17 1.46013 -0.00286 0.00000 -0.05618 -0.05297 1.40716 A18 1.80323 -0.00087 0.00000 0.01709 0.02190 1.82512 A19 1.75660 0.00155 0.00000 0.05683 0.05578 1.81237 A20 1.46221 -0.00055 0.00000 -0.02382 -0.01437 1.44784 A21 1.79694 -0.00081 0.00000 -0.06271 -0.07042 1.72652 A22 2.01267 -0.00050 0.00000 -0.01121 -0.01199 2.00068 A23 2.05274 -0.00044 0.00000 -0.01561 -0.01266 2.04008 A24 2.16443 0.00093 0.00000 0.04003 0.03746 2.20189 A25 1.68541 0.00217 0.00000 -0.05868 -0.06429 1.62112 A26 1.82519 -0.00036 0.00000 0.04463 0.04209 1.86728 A27 1.51535 -0.00164 0.00000 -0.01298 -0.00468 1.51068 A28 2.06021 -0.00195 0.00000 -0.02511 -0.02352 2.03669 A29 2.16235 0.00181 0.00000 0.04011 0.03923 2.20157 A30 2.00641 0.00016 0.00000 -0.00182 -0.00294 2.00347 D1 0.04582 -0.00113 0.00000 -0.03292 -0.03373 0.01209 D2 2.75015 -0.00048 0.00000 -0.04935 -0.04878 2.70138 D3 -1.89484 -0.00050 0.00000 -0.02601 -0.02816 -1.92300 D4 2.98484 -0.00150 0.00000 -0.04281 -0.04489 2.93995 D5 -0.59401 -0.00085 0.00000 -0.05925 -0.05993 -0.65395 D6 1.04418 -0.00087 0.00000 -0.03591 -0.03931 1.00486 D7 0.11518 -0.00085 0.00000 -0.00835 -0.00867 0.10650 D8 3.03724 -0.00171 0.00000 -0.06213 -0.06416 2.97308 D9 -2.82630 -0.00075 0.00000 -0.00024 0.00060 -2.82570 D10 0.09576 -0.00161 0.00000 -0.05402 -0.05488 0.04088 D11 -1.68202 0.00428 0.00000 -0.07626 -0.07450 -1.75651 D12 0.43433 0.00289 0.00000 -0.11211 -0.11288 0.32144 D13 2.44104 0.00260 0.00000 -0.11472 -0.11444 2.32660 D14 2.42757 0.00290 0.00000 -0.08232 -0.08079 2.34679 D15 -1.73927 0.00150 0.00000 -0.11817 -0.11918 -1.85845 D16 0.26744 0.00122 0.00000 -0.12078 -0.12073 0.14672 D17 0.39600 0.00388 0.00000 -0.07247 -0.07129 0.32471 D18 2.51234 0.00249 0.00000 -0.10833 -0.10968 2.40266 D19 -1.76413 0.00221 0.00000 -0.11093 -0.11123 -1.87536 D20 0.79955 0.00047 0.00000 0.11786 0.11703 0.91658 D21 -2.77405 -0.00049 0.00000 0.11515 0.11769 -2.65636 D22 -0.80003 0.00048 0.00000 0.15000 0.15205 -0.64798 D23 -2.56574 -0.00001 0.00000 0.06603 0.06405 -2.50169 D24 0.14385 -0.00097 0.00000 0.06332 0.06471 0.20855 D25 2.11786 0.00000 0.00000 0.09817 0.09907 2.21693 D26 2.09000 0.00333 0.00000 -0.25878 -0.26080 1.82920 D27 -2.19202 0.00268 0.00000 -0.27584 -0.27743 -2.46944 D28 -0.03608 0.00351 0.00000 -0.24097 -0.24089 -0.27697 D29 -0.06745 0.00281 0.00000 -0.27199 -0.27315 -0.34060 D30 1.93372 0.00216 0.00000 -0.28905 -0.28978 1.64394 D31 -2.19354 0.00298 0.00000 -0.25418 -0.25323 -2.44677 D32 -2.05081 0.00244 0.00000 -0.26845 -0.26937 -2.32018 D33 -0.04964 0.00179 0.00000 -0.28551 -0.28599 -0.33564 D34 2.10629 0.00262 0.00000 -0.25064 -0.24945 1.85684 D35 0.93257 -0.00087 0.00000 0.15420 0.14740 1.07997 D36 -0.99402 -0.00114 0.00000 0.14555 0.14268 -0.85134 D37 2.51351 -0.00118 0.00000 0.10389 0.09954 2.61304 D38 -0.97907 -0.00203 0.00000 0.13221 0.12947 -0.84960 D39 -2.90566 -0.00230 0.00000 0.12356 0.12475 -2.78091 D40 0.60187 -0.00234 0.00000 0.08189 0.08161 0.68347 D41 2.52448 -0.00187 0.00000 0.09203 0.08724 2.61172 D42 0.59789 -0.00214 0.00000 0.08339 0.08252 0.68041 D43 -2.17777 -0.00218 0.00000 0.04172 0.03937 -2.13839 Item Value Threshold Converged? Maximum Force 0.015524 0.000450 NO RMS Force 0.002921 0.000300 NO Maximum Displacement 0.439279 0.001800 NO RMS Displacement 0.115586 0.001200 NO Predicted change in Energy= 8.607660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232442 0.832532 -0.074378 2 1 0 -1.875789 1.507011 -0.663787 3 6 0 -0.215091 1.361346 0.721846 4 1 0 -0.022307 2.441082 0.803856 5 1 0 0.135692 0.786695 1.594648 6 6 0 -1.303477 -0.550932 -0.348383 7 1 0 -1.926992 -0.846489 -1.210291 8 6 0 -0.444007 -1.501791 0.154253 9 1 0 -0.201398 -1.642582 1.214902 10 1 0 -0.310596 -2.394762 -0.473051 11 6 0 1.586201 -0.531999 0.197806 12 1 0 1.748130 -0.306748 1.265082 13 1 0 1.919798 -1.528284 -0.114532 14 6 0 1.330458 0.536028 -0.631993 15 1 0 0.832507 0.310900 -1.590381 16 1 0 1.807128 1.523327 -0.581845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102824 0.000000 3 C 1.395930 2.167744 0.000000 4 H 2.196168 2.542019 1.099873 0.000000 5 H 2.158597 3.108929 1.102296 1.840465 0.000000 6 C 1.412125 2.159202 2.446790 3.452709 2.763299 7 H 2.142851 2.416662 3.396807 4.300318 3.845730 8 C 2.474462 3.431046 2.927817 4.018216 2.765494 9 H 2.975144 4.031501 3.044154 4.108204 2.481778 10 H 3.379965 4.208330 3.942746 5.009889 3.820500 11 C 3.143371 4.109171 2.665338 3.434211 2.407094 12 H 3.460624 4.488100 2.632846 3.301173 1.975902 13 H 3.938487 4.890929 3.688799 4.513433 3.385773 14 C 2.639566 3.350200 2.214215 2.742419 2.539337 15 H 2.614265 3.102278 2.747233 3.316738 3.294896 16 H 3.158118 3.683865 2.411476 2.471695 2.841382 6 7 8 9 10 6 C 0.000000 7 H 1.104088 0.000000 8 C 1.376758 2.119114 0.000000 9 H 2.202303 3.081072 1.097114 0.000000 10 H 2.097871 2.356566 1.099412 1.851185 0.000000 11 C 2.940905 3.797917 2.250364 2.337390 2.741856 12 H 3.460520 4.463778 2.732678 2.363816 3.408703 13 H 3.376300 4.057503 2.379185 2.505979 2.419500 14 C 2.863482 3.585633 2.814181 3.240979 3.362715 15 H 2.616819 3.016430 2.821184 3.571367 3.142565 16 H 3.746054 4.467060 3.841977 4.157578 4.455110 11 12 13 14 15 11 C 0.000000 12 H 1.102740 0.000000 13 H 1.096096 1.850663 0.000000 14 C 1.376464 2.117454 2.208274 0.000000 15 H 2.115690 3.061620 2.596715 1.103243 0.000000 16 H 2.209305 2.600729 3.089240 1.097491 1.853917 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 -1.320214 0.681222 -0.096660 2 1 0 -2.049417 1.233349 -0.712809 3 6 0 -0.333124 1.376889 0.603568 4 1 0 -0.247481 2.473219 0.582417 5 1 0 0.105451 0.921064 1.506305 6 6 0 -1.261140 -0.721779 -0.245642 7 1 0 -1.882613 -1.153938 -1.049396 8 6 0 -0.292319 -1.534698 0.298429 9 1 0 0.001745 -1.553939 1.355223 10 1 0 -0.092375 -2.463898 -0.254125 11 6 0 1.629832 -0.372047 0.165325 12 1 0 1.806966 -0.035760 1.200492 13 1 0 2.050712 -1.355448 -0.073857 14 6 0 1.237500 0.585916 -0.741888 15 1 0 0.730240 0.226981 -1.653478 16 1 0 1.613561 1.615353 -0.799561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3679746 3.7325480 2.4915657 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 141.9255642821 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.021734 -0.001332 0.028504 Ang= 4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.142134399805 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0067 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 0.021195026 0.007614458 0.017122356 2 1 0.001725535 -0.000783577 0.000263325 3 6 -0.035974747 -0.008774233 -0.007894966 4 1 -0.001411258 -0.002371280 -0.005271712 5 1 0.003297412 0.000878278 -0.003525617 6 6 0.009762834 0.000545846 0.000510561 7 1 -0.000398782 0.001560067 -0.001802566 8 6 -0.018590765 0.000879290 0.001987699 9 1 0.003403702 0.007000101 -0.000697996 10 1 0.001549339 -0.004724198 0.002940499 11 6 0.008880000 0.016777788 -0.006767103 12 1 0.008790216 -0.004490275 -0.000385729 13 1 -0.010042647 -0.000793632 -0.004343012 14 6 0.010248945 -0.017414996 0.001930484 15 1 0.004405204 0.003280577 -0.003215662 16 1 -0.006840015 0.000815788 0.009149438 ------------------------------------------------------------------- Cartesian Forces: Max 0.035974747 RMS 0.009187069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031656860 RMS 0.004599893 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00266 0.01424 0.02252 0.02348 0.02507 Eigenvalues --- 0.03848 0.04499 0.04871 0.05139 0.05613 Eigenvalues --- 0.05796 0.06396 0.06764 0.06923 0.07397 Eigenvalues --- 0.07727 0.07993 0.08024 0.08126 0.08687 Eigenvalues --- 0.09381 0.09452 0.10862 0.15501 0.15703 Eigenvalues --- 0.17669 0.18788 0.21930 0.33475 0.33480 Eigenvalues --- 0.33597 0.33611 0.33657 0.33660 0.33714 Eigenvalues --- 0.33719 0.33807 0.33826 0.42586 0.45923 Eigenvalues --- 0.47853 0.48563 Eigenvectors required to have negative eigenvalues: D30 D33 D29 D27 D32 1 0.28808 0.27765 0.27099 0.26709 0.26057 D26 D31 D34 D28 R6 1 0.25001 0.24820 0.23778 0.22721 -0.19857 RFO step: Lambda0=4.433328656D-03 Lambda=-9.59394666D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.05988724 RMS(Int)= 0.00225215 Iteration 2 RMS(Cart)= 0.00242965 RMS(Int)= 0.00096436 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00096436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08404 -0.00163 0.00000 -0.00442 -0.00442 2.07962 R2 2.63792 -0.03166 0.00000 -0.07376 -0.07222 2.56570 R3 2.66853 -0.00433 0.00000 -0.00852 -0.00724 2.66129 R4 2.07846 -0.00297 0.00000 -0.00818 -0.00818 2.07028 R5 2.08304 -0.00220 0.00000 -0.00752 -0.00752 2.07552 R6 4.18426 0.00623 0.00000 0.19200 0.19094 4.37520 R7 2.08642 0.00121 0.00000 0.00400 0.00400 2.09042 R8 2.60170 -0.00631 0.00000 -0.01500 -0.01505 2.58665 R9 2.07324 -0.00082 0.00000 -0.00322 -0.00322 2.07002 R10 2.07759 0.00235 0.00000 0.00661 0.00661 2.08419 R11 4.25257 0.00543 0.00000 0.15865 0.15784 4.41041 R12 2.08388 0.00000 0.00000 0.00076 0.00076 2.08463 R13 2.07132 -0.00110 0.00000 -0.00443 -0.00443 2.06689 R14 2.60114 -0.01345 0.00000 -0.03693 -0.03654 2.56460 R15 2.08483 0.00014 0.00000 0.00123 0.00123 2.08606 R16 2.07396 -0.00182 0.00000 -0.00684 -0.00684 2.06712 A1 2.09245 -0.00129 0.00000 -0.00174 -0.00214 2.09031 A2 2.05571 -0.00121 0.00000 -0.00047 -0.00118 2.05453 A3 2.11586 0.00267 0.00000 0.00421 0.00525 2.12111 A4 2.14381 -0.00177 0.00000 -0.00441 -0.00481 2.13899 A5 2.07838 0.00110 0.00000 0.00881 0.00876 2.08714 A6 1.58955 0.00259 0.00000 -0.00513 -0.00607 1.58348 A7 1.97900 0.00173 0.00000 0.01445 0.01398 1.99298 A8 1.86414 -0.00183 0.00000 -0.02240 -0.02144 1.84270 A9 1.63854 -0.00336 0.00000 -0.01624 -0.01657 1.62197 A10 2.02878 -0.00172 0.00000 -0.02199 -0.02151 2.00727 A11 2.18265 0.00151 0.00000 0.02313 0.02235 2.20501 A12 2.04055 0.00045 0.00000 -0.00501 -0.00485 2.03571 A13 2.18907 -0.00011 0.00000 0.03294 0.03110 2.22017 A14 2.01352 0.00194 0.00000 -0.01064 -0.01012 2.00341 A15 1.84692 -0.00238 0.00000 0.00282 0.00068 1.84760 A16 2.00485 -0.00023 0.00000 0.00542 0.00434 2.00919 A17 1.40716 -0.00113 0.00000 -0.06551 -0.06365 1.34351 A18 1.82512 -0.00053 0.00000 -0.00005 0.00072 1.82584 A19 1.81237 -0.00085 0.00000 0.03791 0.03658 1.84895 A20 1.44784 0.00114 0.00000 -0.03877 -0.03571 1.41213 A21 1.72652 -0.00178 0.00000 -0.05430 -0.05432 1.67220 A22 2.00068 -0.00061 0.00000 -0.00757 -0.00775 1.99293 A23 2.04008 0.00216 0.00000 -0.00077 0.00005 2.04013 A24 2.20189 -0.00120 0.00000 0.02767 0.02459 2.22648 A25 1.62112 0.00435 0.00000 -0.03434 -0.03453 1.58659 A26 1.86728 -0.00461 0.00000 0.01071 0.00954 1.87682 A27 1.51068 -0.00174 0.00000 -0.04460 -0.04261 1.46806 A28 2.03669 0.00142 0.00000 0.01039 0.01021 2.04690 A29 2.20157 -0.00142 0.00000 0.01033 0.00814 2.20971 A30 2.00347 0.00038 0.00000 0.00148 0.00078 2.00425 D1 0.01209 -0.00173 0.00000 -0.03402 -0.03441 -0.02232 D2 2.70138 0.00149 0.00000 0.01894 0.01895 2.72033 D3 -1.92300 -0.00083 0.00000 -0.00196 -0.00299 -1.92598 D4 2.93995 -0.00095 0.00000 -0.02310 -0.02367 2.91627 D5 -0.65395 0.00226 0.00000 0.02985 0.02969 -0.62426 D6 1.00486 -0.00006 0.00000 0.00896 0.00774 1.01261 D7 0.10650 -0.00187 0.00000 -0.02418 -0.02475 0.08175 D8 2.97308 -0.00080 0.00000 -0.04231 -0.04307 2.93002 D9 -2.82570 -0.00260 0.00000 -0.03471 -0.03514 -2.86084 D10 0.04088 -0.00154 0.00000 -0.05283 -0.05346 -0.01258 D11 -1.75651 -0.00086 0.00000 -0.07287 -0.07256 -1.82908 D12 0.32144 0.00126 0.00000 -0.07228 -0.07256 0.24888 D13 2.32660 0.00077 0.00000 -0.08370 -0.08421 2.24239 D14 2.34679 0.00048 0.00000 -0.06096 -0.06054 2.28624 D15 -1.85845 0.00259 0.00000 -0.06037 -0.06054 -1.91898 D16 0.14672 0.00210 0.00000 -0.07179 -0.07219 0.07453 D17 0.32471 0.00028 0.00000 -0.06544 -0.06510 0.25960 D18 2.40266 0.00239 0.00000 -0.06485 -0.06510 2.33756 D19 -1.87536 0.00190 0.00000 -0.07627 -0.07675 -1.95211 D20 0.91658 -0.00539 0.00000 -0.01349 -0.01433 0.90225 D21 -2.65636 -0.00107 0.00000 0.06168 0.06200 -2.59436 D22 -0.64798 -0.00225 0.00000 0.05778 0.05795 -0.59003 D23 -2.50169 -0.00462 0.00000 -0.03408 -0.03516 -2.53685 D24 0.20855 -0.00030 0.00000 0.04108 0.04116 0.24972 D25 2.21693 -0.00148 0.00000 0.03718 0.03712 2.25404 D26 1.82920 0.00247 0.00000 -0.12384 -0.12427 1.70493 D27 -2.46944 0.00212 0.00000 -0.14098 -0.14193 -2.61137 D28 -0.27697 0.00109 0.00000 -0.11485 -0.11464 -0.39161 D29 -0.34060 0.00283 0.00000 -0.14296 -0.14338 -0.48399 D30 1.64394 0.00248 0.00000 -0.16010 -0.16104 1.48290 D31 -2.44677 0.00145 0.00000 -0.13398 -0.13375 -2.58053 D32 -2.32018 0.00327 0.00000 -0.13470 -0.13518 -2.45536 D33 -0.33564 0.00291 0.00000 -0.15185 -0.15285 -0.48848 D34 1.85684 0.00189 0.00000 -0.12572 -0.12555 1.73128 D35 1.07997 -0.00695 0.00000 0.02825 0.02563 1.10560 D36 -0.85134 -0.00444 0.00000 0.03256 0.03161 -0.81973 D37 2.61304 -0.00597 0.00000 -0.05177 -0.05294 2.56010 D38 -0.84960 -0.00565 0.00000 0.01651 0.01499 -0.83461 D39 -2.78091 -0.00314 0.00000 0.02082 0.02097 -2.75994 D40 0.68347 -0.00467 0.00000 -0.06351 -0.06358 0.61989 D41 2.61172 -0.00698 0.00000 -0.05586 -0.05772 2.55400 D42 0.68041 -0.00446 0.00000 -0.05155 -0.05175 0.62866 D43 -2.13839 -0.00599 0.00000 -0.13588 -0.13630 -2.27469 Item Value Threshold Converged? Maximum Force 0.031657 0.000450 NO RMS Force 0.004600 0.000300 NO Maximum Displacement 0.225531 0.001800 NO RMS Displacement 0.060318 0.001200 NO Predicted change in Energy=-2.085619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235115 0.846932 -0.046348 2 1 0 -1.866781 1.528978 -0.635313 3 6 0 -0.253839 1.351381 0.744858 4 1 0 -0.043307 2.424457 0.811222 5 1 0 0.102162 0.768861 1.605227 6 6 0 -1.319827 -0.530546 -0.326840 7 1 0 -1.967537 -0.794292 -1.183925 8 6 0 -0.466365 -1.503144 0.119543 9 1 0 -0.156334 -1.688683 1.153649 10 1 0 -0.336255 -2.355407 -0.568299 11 6 0 1.640277 -0.504088 0.224295 12 1 0 1.781856 -0.205361 1.276739 13 1 0 1.946669 -1.530852 0.004814 14 6 0 1.367266 0.485600 -0.663277 15 1 0 0.869724 0.197109 -1.605510 16 1 0 1.765222 1.504387 -0.647084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100486 0.000000 3 C 1.357711 2.130257 0.000000 4 H 2.155091 2.493874 1.095546 0.000000 5 H 2.126524 3.078073 1.098317 1.841902 0.000000 6 C 1.408296 2.153126 2.413817 3.414196 2.728258 7 H 2.127003 2.389291 3.355723 4.247778 3.808736 8 C 2.478176 3.424140 2.929931 4.010418 2.773534 9 H 3.005513 4.059478 3.068975 4.128917 2.512025 10 H 3.366802 4.175577 3.933376 4.983572 3.831119 11 C 3.188477 4.143880 2.702115 3.428602 2.427585 12 H 3.458323 4.469500 2.617326 3.234790 1.969362 13 H 3.972433 4.930997 3.700968 4.500530 3.354432 14 C 2.698805 3.398306 2.315255 2.814788 2.612822 15 H 2.698815 3.194310 2.849381 3.411056 3.350356 16 H 3.129721 3.632105 2.457137 2.498792 2.894767 6 7 8 9 10 6 C 0.000000 7 H 1.106203 0.000000 8 C 1.368796 2.110691 0.000000 9 H 2.210621 3.089441 1.095409 0.000000 10 H 2.087063 2.340332 1.102908 1.855262 0.000000 11 C 3.011091 3.883765 2.333887 2.344095 2.821749 12 H 3.506801 4.523235 2.842155 2.443763 3.537408 13 H 3.432289 4.156517 2.415920 2.401532 2.494012 14 C 2.892441 3.609724 2.816046 3.217155 3.313959 15 H 2.637919 3.034907 2.766189 3.495993 3.007578 16 H 3.709587 4.416516 3.822688 4.138928 4.395500 11 12 13 14 15 11 C 0.000000 12 H 1.103141 0.000000 13 H 1.093752 1.844419 0.000000 14 C 1.357130 2.100708 2.201848 0.000000 15 H 2.105616 3.049808 2.595921 1.103893 0.000000 16 H 2.192917 2.573832 3.109755 1.093873 1.851884 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 -1.351130 0.640255 -0.102920 2 1 0 -2.084562 1.157732 -0.739601 3 6 0 -0.434128 1.361256 0.591805 4 1 0 -0.375132 2.453599 0.532400 5 1 0 0.018132 0.934710 1.497244 6 6 0 -1.247290 -0.758676 -0.227442 7 1 0 -1.869312 -1.204522 -1.026189 8 6 0 -0.256469 -1.547809 0.291349 9 1 0 0.098141 -1.570297 1.327528 10 1 0 -0.022318 -2.446733 -0.303222 11 6 0 1.690609 -0.263631 0.208847 12 1 0 1.810809 0.169351 1.216317 13 1 0 2.133580 -1.256837 0.092179 14 6 0 1.262712 0.571866 -0.771280 15 1 0 0.791028 0.112611 -1.657383 16 1 0 1.513808 1.630818 -0.881424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4051368 3.5934199 2.4513069 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 141.6475083875 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.009405 0.005243 -0.019655 Ang= 2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.137731238600 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0064 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 0.005151300 0.014159810 0.008699133 2 1 -0.000564066 0.000101359 -0.002992622 3 6 -0.024150664 0.007900959 0.014301635 4 1 0.000864057 0.001301496 -0.002931356 5 1 0.007509356 -0.000842678 -0.002607155 6 6 0.009868873 -0.024570675 -0.005601010 7 1 0.000901150 0.000863009 -0.002868717 8 6 -0.031112556 -0.002083148 -0.003005073 9 1 0.005289425 0.009258886 -0.001173744 10 1 0.000283070 -0.004927682 0.005317366 11 6 0.017221147 0.022257687 -0.001725709 12 1 0.010638070 -0.004483525 0.000494141 13 1 -0.012802087 -0.002793989 -0.005002731 14 6 0.014028283 -0.023124182 -0.007300701 15 1 0.006013424 0.003289564 -0.004049460 16 1 -0.009138781 0.003693109 0.010446000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031112556 RMS 0.010516022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016964294 RMS 0.004237106 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01814 0.01447 0.02245 0.02362 0.02491 Eigenvalues --- 0.03509 0.04334 0.04723 0.04982 0.05571 Eigenvalues --- 0.05817 0.06279 0.06761 0.06819 0.07401 Eigenvalues --- 0.07758 0.07995 0.08005 0.08250 0.08729 Eigenvalues --- 0.09230 0.09590 0.10850 0.15490 0.15721 Eigenvalues --- 0.17565 0.18715 0.21958 0.33474 0.33484 Eigenvalues --- 0.33597 0.33613 0.33656 0.33661 0.33714 Eigenvalues --- 0.33719 0.33807 0.33835 0.42723 0.46214 Eigenvalues --- 0.48029 0.48250 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D30 D27 1 -0.40896 -0.38270 0.26463 0.21773 0.20341 D33 D29 D31 D26 D28 1 0.19670 0.18631 0.18313 0.17199 0.16880 RFO step: Lambda0=9.166192349D-03 Lambda=-1.31007542D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08392203 RMS(Int)= 0.00425118 Iteration 2 RMS(Cart)= 0.00490511 RMS(Int)= 0.00168503 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00168500 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00168500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07962 0.00199 0.00000 -0.00080 -0.00080 2.07882 R2 2.56570 -0.00155 0.00000 0.00931 0.01197 2.57767 R3 2.66129 0.01696 0.00000 -0.01381 -0.01123 2.65007 R4 2.07028 0.00126 0.00000 -0.00026 -0.00026 2.07003 R5 2.07552 0.00084 0.00000 0.00216 0.00216 2.07768 R6 4.37520 0.01434 0.00000 -0.13141 -0.13321 4.24199 R7 2.09042 0.00149 0.00000 -0.00153 -0.00153 2.08889 R8 2.58665 -0.01214 0.00000 0.00794 0.00816 2.59481 R9 2.07002 -0.00118 0.00000 0.00161 0.00161 2.07164 R10 2.08419 0.00052 0.00000 -0.00054 -0.00054 2.08365 R11 4.41041 0.01584 0.00000 -0.11296 -0.11438 4.29603 R12 2.08463 0.00062 0.00000 -0.00136 -0.00136 2.08327 R13 2.06689 0.00004 0.00000 0.00216 0.00216 2.06905 R14 2.56460 -0.01041 0.00000 0.01593 0.01573 2.58034 R15 2.08606 -0.00011 0.00000 -0.00129 -0.00129 2.08477 R16 2.06712 0.00027 0.00000 0.00273 0.00273 2.06985 A1 2.09031 0.00083 0.00000 0.00231 0.00162 2.09192 A2 2.05453 -0.00227 0.00000 0.00812 0.00690 2.06143 A3 2.12111 0.00152 0.00000 -0.00931 -0.00749 2.11362 A4 2.13899 0.00053 0.00000 -0.01118 -0.01108 2.12791 A5 2.08714 0.00136 0.00000 0.00081 0.00088 2.08803 A6 1.58348 -0.00177 0.00000 0.02330 0.02108 1.60456 A7 1.99298 0.00032 0.00000 0.00198 0.00178 1.99476 A8 1.84270 -0.00003 0.00000 -0.00539 -0.00310 1.83960 A9 1.62197 -0.00402 0.00000 0.00389 0.00332 1.62529 A10 2.00727 0.00060 0.00000 0.00988 0.01033 2.01760 A11 2.20501 -0.00082 0.00000 -0.01263 -0.01366 2.19135 A12 2.03571 0.00043 0.00000 0.00972 0.00983 2.04554 A13 2.22017 0.00032 0.00000 -0.01724 -0.01887 2.20130 A14 2.00341 0.00111 0.00000 0.00728 0.00882 2.01222 A15 1.84760 0.00004 0.00000 0.00477 -0.00004 1.84756 A16 2.00919 -0.00019 0.00000 -0.00224 -0.00243 2.00676 A17 1.34351 -0.00371 0.00000 0.04388 0.04627 1.38978 A18 1.82584 -0.00017 0.00000 -0.01733 -0.01560 1.81024 A19 1.84895 0.00166 0.00000 -0.03640 -0.03782 1.81114 A20 1.41213 -0.00303 0.00000 0.00698 0.01252 1.42465 A21 1.67220 -0.00017 0.00000 0.07153 0.06790 1.74011 A22 1.99293 -0.00007 0.00000 0.00462 0.00377 1.99670 A23 2.04013 0.00121 0.00000 0.00223 0.00399 2.04412 A24 2.22648 -0.00081 0.00000 -0.01936 -0.02182 2.20466 A25 1.58659 0.00224 0.00000 0.06632 0.06290 1.64948 A26 1.87682 -0.00054 0.00000 -0.02700 -0.02869 1.84813 A27 1.46806 -0.00439 0.00000 0.00644 0.01183 1.47990 A28 2.04690 0.00148 0.00000 0.00555 0.00645 2.05335 A29 2.20971 -0.00126 0.00000 -0.01973 -0.02137 2.18834 A30 2.00425 0.00029 0.00000 0.00152 0.00059 2.00484 D1 -0.02232 -0.00209 0.00000 0.01753 0.01682 -0.00550 D2 2.72033 0.00459 0.00000 -0.00697 -0.00691 2.71342 D3 -1.92598 -0.00097 0.00000 0.01083 0.00902 -1.91696 D4 2.91627 -0.00188 0.00000 0.02499 0.02370 2.93998 D5 -0.62426 0.00480 0.00000 0.00049 -0.00002 -0.62428 D6 1.01261 -0.00077 0.00000 0.01829 0.01591 1.02852 D7 0.08175 -0.00128 0.00000 0.00416 0.00333 0.08508 D8 2.93002 -0.00031 0.00000 0.03459 0.03309 2.96310 D9 -2.86084 -0.00181 0.00000 -0.00255 -0.00289 -2.86373 D10 -0.01258 -0.00085 0.00000 0.02788 0.02687 0.01430 D11 -1.82908 -0.00014 0.00000 0.09730 0.09786 -1.73122 D12 0.24888 0.00216 0.00000 0.12254 0.12172 0.37061 D13 2.24239 0.00114 0.00000 0.12528 0.12488 2.36728 D14 2.28624 -0.00009 0.00000 0.10218 0.10289 2.38913 D15 -1.91898 0.00221 0.00000 0.12742 0.12675 -1.79223 D16 0.07453 0.00119 0.00000 0.13016 0.12991 0.20444 D17 0.25960 0.00093 0.00000 0.09982 0.10050 0.36010 D18 2.33756 0.00323 0.00000 0.12506 0.12436 2.46193 D19 -1.95211 0.00220 0.00000 0.12780 0.12752 -1.82459 D20 0.90225 -0.00668 0.00000 -0.02113 -0.02196 0.88030 D21 -2.59436 -0.00245 0.00000 -0.06246 -0.06162 -2.65598 D22 -0.59003 -0.00205 0.00000 -0.07673 -0.07609 -0.66612 D23 -2.53685 -0.00568 0.00000 0.00968 0.00822 -2.52863 D24 0.24972 -0.00145 0.00000 -0.03165 -0.03144 0.21828 D25 2.25404 -0.00105 0.00000 -0.04593 -0.04591 2.20814 D26 1.70493 0.00343 0.00000 0.18468 0.18352 1.88845 D27 -2.61137 0.00254 0.00000 0.19315 0.19228 -2.41909 D28 -0.39161 0.00172 0.00000 0.16474 0.16470 -0.22691 D29 -0.48399 0.00378 0.00000 0.19497 0.19384 -0.29015 D30 1.48290 0.00288 0.00000 0.20344 0.20260 1.68550 D31 -2.58053 0.00207 0.00000 0.17503 0.17502 -2.40551 D32 -2.45536 0.00464 0.00000 0.18674 0.18592 -2.26944 D33 -0.48848 0.00374 0.00000 0.19521 0.19469 -0.29379 D34 1.73128 0.00293 0.00000 0.16681 0.16711 1.89839 D35 1.10560 -0.00087 0.00000 -0.08595 -0.09047 1.01513 D36 -0.81973 -0.00180 0.00000 -0.09307 -0.09495 -0.91468 D37 2.56010 -0.00458 0.00000 -0.02704 -0.02989 2.53021 D38 -0.83461 -0.00307 0.00000 -0.08605 -0.08812 -0.92272 D39 -2.75994 -0.00400 0.00000 -0.09316 -0.09259 -2.85253 D40 0.61989 -0.00679 0.00000 -0.02713 -0.02753 0.59236 D41 2.55400 -0.00483 0.00000 -0.02276 -0.02581 2.52819 D42 0.62866 -0.00576 0.00000 -0.02987 -0.03028 0.59838 D43 -2.27469 -0.00854 0.00000 0.03616 0.03478 -2.23991 Item Value Threshold Converged? Maximum Force 0.016964 0.000450 NO RMS Force 0.004237 0.000300 NO Maximum Displacement 0.335649 0.001800 NO RMS Displacement 0.083170 0.001200 NO Predicted change in Energy=-1.954698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234898 0.832203 -0.084250 2 1 0 -1.867461 1.500539 -0.687020 3 6 0 -0.255852 1.355765 0.708194 4 1 0 -0.070185 2.433911 0.763450 5 1 0 0.094865 0.790951 1.583862 6 6 0 -1.307250 -0.546385 -0.330949 7 1 0 -1.944819 -0.846364 -1.182661 8 6 0 -0.456283 -1.494813 0.180697 9 1 0 -0.179482 -1.613514 1.234777 10 1 0 -0.331786 -2.398921 -0.438064 11 6 0 1.609572 -0.545969 0.170711 12 1 0 1.815925 -0.355303 1.236730 13 1 0 1.891988 -1.546485 -0.172803 14 6 0 1.360274 0.539758 -0.618918 15 1 0 0.885463 0.361969 -1.598725 16 1 0 1.817745 1.527990 -0.501279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100064 0.000000 3 C 1.364044 2.136555 0.000000 4 H 2.154210 2.491033 1.095410 0.000000 5 H 2.133675 3.084014 1.099460 1.843810 0.000000 6 C 1.402355 2.151864 2.409031 3.407375 2.724132 7 H 2.127929 2.399916 3.358171 4.249918 3.807198 8 C 2.468085 3.422936 2.905894 3.990432 2.738129 9 H 2.972417 4.029876 3.016577 4.076241 2.445113 10 H 3.373568 4.198341 3.926493 4.986817 3.800724 11 C 3.171022 4.124762 2.717589 3.471687 2.465500 12 H 3.530252 4.551076 2.738496 3.400165 2.096770 13 H 3.929811 4.866439 3.716507 4.535443 3.432074 14 C 2.665768 3.368384 2.244762 2.746811 2.552763 15 H 2.647770 3.115467 2.759004 3.284216 3.307254 16 H 3.158587 3.689986 2.406718 2.446327 2.803455 6 7 8 9 10 6 C 0.000000 7 H 1.105393 0.000000 8 C 1.373115 2.120135 0.000000 9 H 2.205022 3.090136 1.096263 0.000000 10 H 2.096401 2.359393 1.102623 1.854308 0.000000 11 C 2.959648 3.815174 2.273360 2.339360 2.751892 12 H 3.499765 4.498643 2.752566 2.358972 3.404993 13 H 3.355643 4.028780 2.375292 2.505347 2.396285 14 C 2.894533 3.628055 2.842314 3.231658 3.395823 15 H 2.690790 3.105426 2.900736 3.614605 3.232854 16 H 3.754683 4.500970 3.843649 4.107537 4.477178 11 12 13 14 15 11 C 0.000000 12 H 1.102421 0.000000 13 H 1.094894 1.847021 0.000000 14 C 1.365455 2.110019 2.198670 0.000000 15 H 2.116504 3.069209 2.586222 1.103212 0.000000 16 H 2.190026 2.562708 3.092864 1.095318 1.852874 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 -1.345806 0.631601 -0.113372 2 1 0 -2.076617 1.159998 -0.743335 3 6 0 -0.431604 1.342031 0.607837 4 1 0 -0.394657 2.436422 0.578406 5 1 0 0.011577 0.898641 1.511057 6 6 0 -1.233273 -0.758898 -0.256373 7 1 0 -1.841253 -1.206775 -1.063628 8 6 0 -0.249611 -1.541389 0.296402 9 1 0 0.062829 -1.540437 1.347198 10 1 0 -0.015076 -2.465030 -0.258267 11 6 0 1.665690 -0.325179 0.152798 12 1 0 1.866125 -0.027248 1.195101 13 1 0 2.075602 -1.301594 -0.125372 14 6 0 1.253198 0.653104 -0.705852 15 1 0 0.786939 0.338153 -1.654791 16 1 0 1.572966 1.700251 -0.675000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124206 3.6730380 2.4636883 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 141.8789250172 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.015714 0.000763 0.000463 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.134128413872 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 0.003716567 0.011739990 0.006908105 2 1 -0.000558264 0.000318712 -0.002583163 3 6 -0.019419779 0.006337675 0.011736374 4 1 0.001215297 0.001560843 -0.002580787 5 1 0.007122416 -0.000615554 -0.002597139 6 6 0.007461437 -0.021239813 -0.004347234 7 1 0.000829550 0.000269610 -0.002362394 8 6 -0.024973447 -0.002144129 -0.001945813 9 1 0.004203568 0.007653271 -0.001135818 10 1 0.000637575 -0.003540930 0.004647157 11 6 0.014081742 0.018519065 -0.002962411 12 1 0.006616982 -0.003894492 0.000011875 13 1 -0.010580714 -0.001518110 -0.004120988 14 6 0.013053589 -0.019016115 -0.005246184 15 1 0.003869104 0.003056069 -0.002082990 16 1 -0.007275623 0.002513909 0.008661411 ------------------------------------------------------------------- Cartesian Forces: Max 0.024973447 RMS 0.008622591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015092746 RMS 0.003501872 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03676 0.00286 0.01564 0.02284 0.02368 Eigenvalues --- 0.02658 0.04440 0.04734 0.04894 0.05482 Eigenvalues --- 0.05737 0.06163 0.06679 0.06978 0.07486 Eigenvalues --- 0.07764 0.07939 0.08039 0.08140 0.08747 Eigenvalues --- 0.09330 0.09544 0.10832 0.15567 0.15745 Eigenvalues --- 0.17805 0.18996 0.21940 0.33464 0.33489 Eigenvalues --- 0.33593 0.33615 0.33655 0.33663 0.33714 Eigenvalues --- 0.33719 0.33803 0.33852 0.42586 0.46566 Eigenvalues --- 0.47226 0.48095 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D37 1 0.45520 0.45013 -0.38428 -0.25437 -0.20908 D42 D41 D5 D20 D23 1 -0.20875 -0.19734 0.16835 -0.15786 -0.14261 RFO step: Lambda0=1.183665146D-02 Lambda=-1.04845986D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.07076394 RMS(Int)= 0.00312743 Iteration 2 RMS(Cart)= 0.00358183 RMS(Int)= 0.00138117 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00138116 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07882 0.00193 0.00000 -0.00065 -0.00065 2.07817 R2 2.57767 -0.00001 0.00000 0.01293 0.01529 2.59296 R3 2.65007 0.01509 0.00000 -0.01055 -0.00876 2.64130 R4 2.07003 0.00161 0.00000 0.00090 0.00090 2.07093 R5 2.07768 0.00052 0.00000 0.00071 0.00071 2.07838 R6 4.24199 0.01048 0.00000 -0.19567 -0.19704 4.04495 R7 2.08889 0.00127 0.00000 -0.00171 -0.00171 2.08719 R8 2.59481 -0.00991 0.00000 0.00948 0.00904 2.60385 R9 2.07164 -0.00086 0.00000 0.00213 0.00213 2.07377 R10 2.08365 0.00037 0.00000 -0.00080 -0.00080 2.08285 R11 4.29603 0.01246 0.00000 -0.16703 -0.16811 4.12792 R12 2.08327 0.00058 0.00000 -0.00114 -0.00114 2.08214 R13 2.06905 -0.00005 0.00000 0.00138 0.00138 2.07043 R14 2.58034 -0.01022 0.00000 0.01243 0.01256 2.59289 R15 2.08477 -0.00031 0.00000 -0.00158 -0.00158 2.08319 R16 2.06985 0.00016 0.00000 0.00176 0.00176 2.07161 A1 2.09192 0.00054 0.00000 -0.00215 -0.00285 2.08908 A2 2.06143 -0.00161 0.00000 0.00620 0.00508 2.06651 A3 2.11362 0.00111 0.00000 -0.00494 -0.00321 2.11041 A4 2.12791 0.00070 0.00000 -0.00486 -0.00524 2.12268 A5 2.08803 0.00126 0.00000 -0.00424 -0.00388 2.08414 A6 1.60456 -0.00107 0.00000 0.02140 0.01951 1.62407 A7 1.99476 0.00026 0.00000 -0.00314 -0.00339 1.99138 A8 1.83960 -0.00050 0.00000 0.00391 0.00575 1.84535 A9 1.62529 -0.00400 0.00000 0.00428 0.00392 1.62921 A10 2.01760 0.00116 0.00000 0.01481 0.01541 2.03300 A11 2.19135 -0.00162 0.00000 -0.01895 -0.02020 2.17114 A12 2.04554 0.00060 0.00000 0.00895 0.00933 2.05487 A13 2.20130 0.00027 0.00000 -0.02727 -0.02876 2.17253 A14 2.01222 0.00106 0.00000 0.01352 0.01480 2.02702 A15 1.84756 -0.00020 0.00000 -0.00538 -0.00897 1.83860 A16 2.00676 -0.00009 0.00000 -0.00257 -0.00298 2.00378 A17 1.38978 -0.00305 0.00000 0.05618 0.05813 1.44791 A18 1.81024 -0.00020 0.00000 -0.01226 -0.01085 1.79939 A19 1.81114 0.00021 0.00000 -0.05585 -0.05705 1.75409 A20 1.42465 -0.00324 0.00000 0.03559 0.03975 1.46440 A21 1.74011 0.00117 0.00000 0.06076 0.05908 1.79918 A22 1.99670 0.00016 0.00000 0.00808 0.00814 2.00484 A23 2.04412 0.00044 0.00000 -0.00042 0.00140 2.04552 A24 2.20466 -0.00009 0.00000 -0.02225 -0.02557 2.17908 A25 1.64948 0.00114 0.00000 0.05139 0.04943 1.69891 A26 1.84813 -0.00050 0.00000 -0.03803 -0.03919 1.80894 A27 1.47990 -0.00354 0.00000 0.03716 0.04069 1.52059 A28 2.05335 0.00102 0.00000 -0.00834 -0.00729 2.04606 A29 2.18834 -0.00045 0.00000 -0.00972 -0.01236 2.17599 A30 2.00484 0.00021 0.00000 0.00182 0.00160 2.00644 D1 -0.00550 -0.00184 0.00000 0.01774 0.01712 0.01162 D2 2.71342 0.00441 0.00000 -0.01700 -0.01689 2.69653 D3 -1.91696 -0.00071 0.00000 -0.00013 -0.00156 -1.91853 D4 2.93998 -0.00177 0.00000 0.01307 0.01195 2.95193 D5 -0.62428 0.00449 0.00000 -0.02167 -0.02206 -0.64635 D6 1.02852 -0.00063 0.00000 -0.00480 -0.00674 1.02178 D7 0.08508 -0.00074 0.00000 0.01592 0.01525 0.10032 D8 2.96310 0.00001 0.00000 0.03943 0.03830 3.00141 D9 -2.86373 -0.00104 0.00000 0.02139 0.02121 -2.84252 D10 0.01430 -0.00030 0.00000 0.04491 0.04427 0.05856 D11 -1.73122 0.00047 0.00000 0.09132 0.09157 -1.63965 D12 0.37061 0.00186 0.00000 0.09189 0.09111 0.46171 D13 2.36728 0.00110 0.00000 0.10276 0.10155 2.46882 D14 2.38913 0.00022 0.00000 0.08800 0.08864 2.47777 D15 -1.79223 0.00161 0.00000 0.08858 0.08818 -1.70405 D16 0.20444 0.00085 0.00000 0.09945 0.09862 0.30306 D17 0.36010 0.00137 0.00000 0.08912 0.08975 0.44985 D18 2.46193 0.00276 0.00000 0.08969 0.08928 2.55121 D19 -1.82459 0.00200 0.00000 0.10056 0.09973 -1.72486 D20 0.88030 -0.00538 0.00000 -0.00692 -0.00770 0.87260 D21 -2.65598 -0.00163 0.00000 -0.05551 -0.05485 -2.71083 D22 -0.66612 -0.00145 0.00000 -0.06692 -0.06631 -0.73243 D23 -2.52863 -0.00455 0.00000 0.01763 0.01637 -2.51226 D24 0.21828 -0.00081 0.00000 -0.03096 -0.03078 0.18750 D25 2.20814 -0.00063 0.00000 -0.04237 -0.04224 2.16590 D26 1.88845 0.00270 0.00000 0.14625 0.14517 2.03361 D27 -2.41909 0.00219 0.00000 0.16491 0.16315 -2.25594 D28 -0.22691 0.00169 0.00000 0.14246 0.14245 -0.08446 D29 -0.29015 0.00308 0.00000 0.16219 0.16151 -0.12864 D30 1.68550 0.00256 0.00000 0.18084 0.17950 1.86500 D31 -2.40551 0.00206 0.00000 0.15840 0.15880 -2.24670 D32 -2.26944 0.00371 0.00000 0.15320 0.15267 -2.11676 D33 -0.29379 0.00320 0.00000 0.17185 0.17066 -0.12313 D34 1.89839 0.00270 0.00000 0.14941 0.14996 2.04835 D35 1.01513 -0.00038 0.00000 -0.06844 -0.07224 0.94289 D36 -0.91468 -0.00075 0.00000 -0.05212 -0.05354 -0.96822 D37 2.53021 -0.00394 0.00000 0.01311 0.01107 2.54128 D38 -0.92272 -0.00152 0.00000 -0.03937 -0.04133 -0.96405 D39 -2.85253 -0.00189 0.00000 -0.02305 -0.02263 -2.87516 D40 0.59236 -0.00508 0.00000 0.04218 0.04198 0.63433 D41 2.52819 -0.00359 0.00000 0.01724 0.01451 2.54271 D42 0.59838 -0.00396 0.00000 0.03356 0.03322 0.63160 D43 -2.23991 -0.00715 0.00000 0.09879 0.09782 -2.14210 Item Value Threshold Converged? Maximum Force 0.015093 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.278331 0.001800 NO RMS Displacement 0.070432 0.001200 NO Predicted change in Energy=-4.108682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222258 0.814804 -0.111611 2 1 0 -1.860994 1.475096 -0.716104 3 6 0 -0.233641 1.355708 0.671213 4 1 0 -0.067161 2.437761 0.720399 5 1 0 0.112861 0.807235 1.559327 6 6 0 -1.282519 -0.562358 -0.342711 7 1 0 -1.904038 -0.892166 -1.194087 8 6 0 -0.430719 -1.484885 0.224731 9 1 0 -0.203910 -1.543877 1.296806 10 1 0 -0.299432 -2.429167 -0.328385 11 6 0 1.553013 -0.575336 0.129183 12 1 0 1.781999 -0.479665 1.202691 13 1 0 1.841868 -1.531947 -0.320090 14 6 0 1.329914 0.583835 -0.570249 15 1 0 0.854278 0.491871 -1.560473 16 1 0 1.858554 1.528424 -0.396888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099719 0.000000 3 C 1.372134 2.141770 0.000000 4 H 2.158813 2.491606 1.095889 0.000000 5 H 2.138839 3.085406 1.099834 1.842505 0.000000 6 C 1.397718 2.150646 2.409806 3.407053 2.727749 7 H 2.133149 2.415419 3.364893 4.257674 3.812759 8 C 2.455245 3.419407 2.882214 3.970518 2.707478 9 H 2.929854 3.988977 2.966453 4.025467 2.386836 10 H 3.379638 4.222805 3.915202 4.984063 3.769316 11 C 3.113294 4.071146 2.686050 3.471780 2.455780 12 H 3.525421 4.557879 2.777385 3.487602 2.137597 13 H 3.865174 4.786474 3.691744 4.526101 3.463155 14 C 2.603320 3.316251 2.140496 2.656056 2.462970 15 H 2.552545 3.008720 2.628726 3.136544 3.222158 16 H 3.175223 3.733602 2.355409 2.404912 2.719253 6 7 8 9 10 6 C 0.000000 7 H 1.104491 0.000000 8 C 1.377901 2.129561 0.000000 9 H 2.194264 3.085403 1.097391 0.000000 10 H 2.109892 2.384654 1.102199 1.853135 0.000000 11 C 2.874560 3.715189 2.184399 2.321248 2.660378 12 H 3.433129 4.416058 2.619732 2.255047 3.236836 13 H 3.271454 3.899360 2.337455 2.607624 2.321689 14 C 2.861877 3.609183 2.830445 3.219576 3.433868 15 H 2.675864 3.107750 2.957319 3.664434 3.373656 16 H 3.773679 4.544435 3.834998 4.069569 4.508229 11 12 13 14 15 11 C 0.000000 12 H 1.101820 0.000000 13 H 1.095622 1.851957 0.000000 14 C 1.372099 2.116301 2.191166 0.000000 15 H 2.117097 3.072397 2.570939 1.102374 0.000000 16 H 2.189958 2.568450 3.061380 1.096250 1.853899 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 -1.329451 0.624229 -0.112646 2 1 0 -2.067697 1.161329 -0.725751 3 6 0 -0.399464 1.331742 0.606592 4 1 0 -0.377277 2.427358 0.596274 5 1 0 0.042591 0.882115 1.507733 6 6 0 -1.212361 -0.759299 -0.273130 7 1 0 -1.808788 -1.213247 -1.084368 8 6 0 -0.229175 -1.529933 0.308315 9 1 0 0.034417 -1.500912 1.373183 10 1 0 0.010677 -2.477069 -0.201829 11 6 0 1.612086 -0.373781 0.096966 12 1 0 1.857271 -0.191302 1.155546 13 1 0 2.012685 -1.306815 -0.314563 14 6 0 1.216381 0.706715 -0.650431 15 1 0 0.728767 0.499932 -1.617231 16 1 0 1.619256 1.720574 -0.542986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4339629 3.8488260 2.5204700 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 142.6206358785 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009524 -0.003196 0.001285 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133118794128 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0062 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 -0.006216786 -0.002632641 -0.002433380 2 1 -0.001057254 0.000508161 -0.001877151 3 6 -0.001304508 0.003623875 0.007909629 4 1 0.000445238 0.001690007 -0.002408430 5 1 0.004033320 0.000438961 0.000524646 6 6 -0.000559313 -0.002038559 -0.005343972 7 1 -0.000277957 0.000040904 -0.000879020 8 6 -0.003612372 -0.003059466 0.002384218 9 1 0.000717700 0.004432679 0.000255342 10 1 0.000405884 -0.002327703 0.003594072 11 6 0.004087008 -0.002585624 0.003435920 12 1 0.006415129 -0.003359379 -0.000111298 13 1 -0.005340313 -0.000740214 -0.003742489 14 6 0.001276331 0.001756419 -0.004249168 15 1 0.003658065 0.002874866 -0.002985762 16 1 -0.002670172 0.001377714 0.005926844 ------------------------------------------------------------------- Cartesian Forces: Max 0.007909629 RMS 0.003189482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009664554 RMS 0.002025208 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04457 0.00186 0.01020 0.02230 0.02297 Eigenvalues --- 0.02610 0.04562 0.04764 0.05034 0.05474 Eigenvalues --- 0.05580 0.06326 0.06882 0.07108 0.07616 Eigenvalues --- 0.07745 0.07868 0.08095 0.08168 0.08704 Eigenvalues --- 0.09101 0.09713 0.10857 0.15604 0.15750 Eigenvalues --- 0.18010 0.19271 0.21865 0.33464 0.33486 Eigenvalues --- 0.33596 0.33615 0.33650 0.33664 0.33714 Eigenvalues --- 0.33717 0.33805 0.33850 0.42507 0.46622 Eigenvalues --- 0.47406 0.48016 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 -0.48415 -0.46296 0.36271 0.23049 0.19666 D37 D41 D20 D5 D23 1 0.17956 0.17213 0.15863 -0.15621 0.14961 RFO step: Lambda0=7.543584845D-04 Lambda=-1.16418914D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10041774 RMS(Int)= 0.00929993 Iteration 2 RMS(Cart)= 0.00955581 RMS(Int)= 0.00215384 Iteration 3 RMS(Cart)= 0.00006838 RMS(Int)= 0.00215296 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00215296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 0.00195 0.00000 0.01128 0.01128 2.08945 R2 2.59296 0.00966 0.00000 0.06891 0.07202 2.66498 R3 2.64130 0.00283 0.00000 0.00708 0.00954 2.65084 R4 2.07093 0.00163 0.00000 0.01125 0.01125 2.08218 R5 2.07838 0.00148 0.00000 0.01136 0.01136 2.08974 R6 4.04495 0.00301 0.00000 -0.09802 -0.09933 3.94562 R7 2.08719 0.00082 0.00000 0.00228 0.00228 2.08947 R8 2.60385 0.00360 0.00000 0.02274 0.02220 2.62605 R9 2.07377 0.00016 0.00000 0.00333 0.00333 2.07710 R10 2.08285 0.00024 0.00000 -0.00056 -0.00056 2.08229 R11 4.12792 0.00395 0.00000 -0.06340 -0.06498 4.06293 R12 2.08214 0.00093 0.00000 0.00352 0.00352 2.08566 R13 2.07043 0.00077 0.00000 0.00718 0.00718 2.07760 R14 2.59289 0.00641 0.00000 0.04331 0.04262 2.63551 R15 2.08319 0.00086 0.00000 0.00239 0.00239 2.08557 R16 2.07161 0.00084 0.00000 0.00866 0.00866 2.08027 A1 2.08908 0.00142 0.00000 0.01007 0.00927 2.09834 A2 2.06651 -0.00023 0.00000 -0.00168 -0.00305 2.06347 A3 2.11041 -0.00118 0.00000 -0.00662 -0.00467 2.10574 A4 2.12268 0.00054 0.00000 -0.00032 -0.00024 2.12244 A5 2.08414 0.00036 0.00000 0.01345 0.01438 2.09852 A6 1.62407 0.00050 0.00000 0.03150 0.02830 1.65237 A7 1.99138 0.00007 0.00000 -0.00122 -0.00224 1.98913 A8 1.84535 -0.00127 0.00000 -0.02970 -0.02675 1.81860 A9 1.62921 -0.00154 0.00000 -0.03020 -0.03107 1.59813 A10 2.03300 0.00008 0.00000 0.01641 0.01697 2.04997 A11 2.17114 -0.00026 0.00000 -0.02202 -0.02380 2.14735 A12 2.05487 0.00027 0.00000 0.01276 0.01328 2.06814 A13 2.17253 0.00053 0.00000 -0.01756 -0.01851 2.15402 A14 2.02702 -0.00039 0.00000 0.01235 0.01417 2.04119 A15 1.83860 0.00164 0.00000 -0.00054 -0.00692 1.83168 A16 2.00378 0.00007 0.00000 -0.00400 -0.00427 1.99951 A17 1.44791 -0.00190 0.00000 0.03386 0.03586 1.48377 A18 1.79939 -0.00027 0.00000 -0.01484 -0.01179 1.78760 A19 1.75409 0.00075 0.00000 -0.04146 -0.04161 1.71248 A20 1.46440 -0.00073 0.00000 0.00298 0.00937 1.47378 A21 1.79918 -0.00006 0.00000 0.07323 0.06647 1.86565 A22 2.00484 -0.00023 0.00000 0.00114 0.00029 2.00513 A23 2.04552 -0.00003 0.00000 0.00296 0.00509 2.05061 A24 2.17908 0.00028 0.00000 -0.01883 -0.02062 2.15846 A25 1.69891 0.00077 0.00000 0.06433 0.05752 1.75643 A26 1.80894 -0.00024 0.00000 -0.03934 -0.04013 1.76881 A27 1.52059 -0.00134 0.00000 -0.00767 -0.00104 1.51955 A28 2.04606 0.00060 0.00000 0.01897 0.02112 2.06718 A29 2.17599 -0.00024 0.00000 -0.02637 -0.02718 2.14881 A30 2.00644 -0.00012 0.00000 -0.00183 -0.00298 2.00346 D1 0.01162 -0.00084 0.00000 -0.00255 -0.00330 0.00832 D2 2.69653 0.00165 0.00000 0.02746 0.02776 2.72429 D3 -1.91853 0.00020 0.00000 0.01211 0.00991 -1.90862 D4 2.95193 -0.00086 0.00000 0.00755 0.00560 2.95752 D5 -0.64635 0.00163 0.00000 0.03756 0.03666 -0.60969 D6 1.02178 0.00018 0.00000 0.02221 0.01881 1.04059 D7 0.10032 -0.00038 0.00000 -0.01304 -0.01370 0.08662 D8 3.00141 0.00015 0.00000 0.02416 0.02230 3.02371 D9 -2.84252 -0.00055 0.00000 -0.02435 -0.02382 -2.86635 D10 0.05856 -0.00003 0.00000 0.01285 0.01218 0.07074 D11 -1.63965 0.00130 0.00000 0.13091 0.13092 -1.50873 D12 0.46171 0.00214 0.00000 0.16269 0.16121 0.62292 D13 2.46882 0.00168 0.00000 0.15665 0.15605 2.62487 D14 2.47777 0.00085 0.00000 0.12698 0.12777 2.60554 D15 -1.70405 0.00169 0.00000 0.15875 0.15806 -1.54599 D16 0.30306 0.00123 0.00000 0.15272 0.15290 0.45595 D17 0.44985 0.00156 0.00000 0.14466 0.14470 0.59455 D18 2.55121 0.00240 0.00000 0.17644 0.17499 2.72620 D19 -1.72486 0.00194 0.00000 0.17040 0.16983 -1.55504 D20 0.87260 -0.00158 0.00000 -0.04327 -0.04363 0.82897 D21 -2.71083 -0.00105 0.00000 -0.06773 -0.06597 -2.77680 D22 -0.73243 -0.00050 0.00000 -0.07996 -0.07781 -0.81024 D23 -2.51226 -0.00107 0.00000 -0.00526 -0.00688 -2.51914 D24 0.18750 -0.00054 0.00000 -0.02972 -0.02922 0.15828 D25 2.16590 0.00001 0.00000 -0.04195 -0.04106 2.12484 D26 2.03361 0.00280 0.00000 0.21930 0.21779 2.25141 D27 -2.25594 0.00242 0.00000 0.22233 0.22092 -2.03502 D28 -0.08446 0.00256 0.00000 0.20579 0.20572 0.12126 D29 -0.12864 0.00267 0.00000 0.22916 0.22823 0.09959 D30 1.86500 0.00229 0.00000 0.23218 0.23135 2.09635 D31 -2.24670 0.00243 0.00000 0.21565 0.21615 -2.03055 D32 -2.11676 0.00297 0.00000 0.22603 0.22523 -1.89154 D33 -0.12313 0.00259 0.00000 0.22905 0.22835 0.10522 D34 2.04835 0.00273 0.00000 0.21251 0.21315 2.26150 D35 0.94289 -0.00127 0.00000 -0.14557 -0.15025 0.79264 D36 -0.96822 -0.00163 0.00000 -0.14368 -0.14555 -1.11377 D37 2.54128 -0.00242 0.00000 -0.11412 -0.11753 2.42374 D38 -0.96405 -0.00212 0.00000 -0.14280 -0.14449 -1.10854 D39 -2.87516 -0.00249 0.00000 -0.14090 -0.13979 -3.01495 D40 0.63433 -0.00327 0.00000 -0.11134 -0.11177 0.52256 D41 2.54271 -0.00214 0.00000 -0.09512 -0.09851 2.44420 D42 0.63160 -0.00251 0.00000 -0.09323 -0.09380 0.53779 D43 -2.14210 -0.00329 0.00000 -0.06366 -0.06578 -2.20788 Item Value Threshold Converged? Maximum Force 0.009665 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.396486 0.001800 NO RMS Displacement 0.104035 0.001200 NO Predicted change in Energy=-1.003163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239946 0.789754 -0.163461 2 1 0 -1.884135 1.427133 -0.796958 3 6 0 -0.237034 1.370486 0.640104 4 1 0 -0.075390 2.460139 0.664312 5 1 0 0.133095 0.841371 1.537841 6 6 0 -1.289875 -0.599348 -0.352279 7 1 0 -1.910934 -0.978666 -1.184728 8 6 0 -0.429412 -1.482405 0.288759 9 1 0 -0.216266 -1.444999 1.366399 10 1 0 -0.301889 -2.476501 -0.169166 11 6 0 1.524811 -0.614954 0.062730 12 1 0 1.835413 -0.652607 1.121136 13 1 0 1.743942 -1.523464 -0.516333 14 6 0 1.345732 0.643419 -0.511280 15 1 0 0.919547 0.701683 -1.527640 16 1 0 1.910157 1.534292 -0.195684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105690 0.000000 3 C 1.410248 2.186618 0.000000 4 H 2.198087 2.544400 1.101843 0.000000 5 H 2.186854 3.140640 1.105843 1.851196 0.000000 6 C 1.402764 2.158126 2.444083 3.445125 2.770030 7 H 2.149540 2.436997 3.413279 4.314343 3.860437 8 C 2.454419 3.429345 2.880875 3.976182 2.697509 9 H 2.895256 3.963716 2.907730 3.970248 2.319252 10 H 3.398294 4.258636 3.931722 5.011627 3.756509 11 C 3.109380 4.065722 2.716511 3.518343 2.496740 12 H 3.631587 4.673268 2.935870 3.680902 2.302933 13 H 3.791976 4.684839 3.692771 4.535745 3.522343 14 C 2.613068 3.335845 2.087932 2.588836 2.389261 15 H 2.555808 2.986772 2.546388 2.981061 3.167838 16 H 3.237055 3.843132 2.309936 2.353546 2.577440 6 7 8 9 10 6 C 0.000000 7 H 1.105698 0.000000 8 C 1.389646 2.149377 0.000000 9 H 2.195818 3.098002 1.099154 0.000000 10 H 2.129167 2.421549 1.101901 1.851834 0.000000 11 C 2.845159 3.673252 2.150011 2.328063 2.618390 12 H 3.455606 4.411172 2.551636 2.213012 3.091848 13 H 3.175681 3.755219 2.318044 2.719053 2.283468 14 C 2.918249 3.700077 2.882764 3.213566 3.544799 15 H 2.820585 3.309499 3.144716 3.778065 3.665816 16 H 3.849305 4.679092 3.848212 3.979692 4.580427 11 12 13 14 15 11 C 0.000000 12 H 1.103682 0.000000 13 H 1.099419 1.856896 0.000000 14 C 1.394654 2.141086 2.203175 0.000000 15 H 2.151546 3.112704 2.579466 1.103638 0.000000 16 H 2.198756 2.553846 3.079013 1.100832 1.857055 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 -1.229654 0.806309 -0.137910 2 1 0 -1.881180 1.445071 -0.762448 3 6 0 -0.182623 1.379571 0.613020 4 1 0 0.007230 2.464899 0.604238 5 1 0 0.207894 0.862436 1.509098 6 6 0 -1.321708 -0.585106 -0.290348 7 1 0 -1.983305 -0.967736 -1.089380 8 6 0 -0.460037 -1.474861 0.339712 9 1 0 -0.205229 -1.417458 1.407380 10 1 0 -0.375092 -2.482540 -0.097955 11 6 0 1.505425 -0.664345 0.019446 12 1 0 1.854966 -0.684955 1.066113 13 1 0 1.679436 -1.591759 -0.544774 14 6 0 1.336434 0.584292 -0.578389 15 1 0 0.873548 0.629516 -1.579242 16 1 0 1.934710 1.467365 -0.306216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730434 3.8611608 2.4856868 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 142.1813747557 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996936 -0.009425 -0.000109 0.077649 Ang= -8.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.125173919067 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0059 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 0.010746999 -0.007033551 0.009766581 2 1 0.003187017 -0.001203209 0.003106208 3 6 -0.006202011 -0.014265683 -0.016744814 4 1 -0.003291901 -0.003159859 -0.002478284 5 1 -0.003269163 0.002289007 -0.001499302 6 6 0.002597372 0.017355146 0.000496319 7 1 0.000789968 0.000795835 0.001579072 8 6 0.007839673 0.004241752 -0.000056209 9 1 -0.002012539 0.002946694 -0.000139897 10 1 -0.000138413 -0.000863760 0.002671511 11 6 -0.008485030 -0.001310130 -0.001467381 12 1 0.003525063 -0.001521781 -0.002713818 13 1 -0.001039675 0.003454852 -0.002715486 14 6 -0.009463240 0.000848426 0.008173823 15 1 0.004211872 0.000376413 0.000122773 16 1 0.001004010 -0.002950151 0.001898904 ------------------------------------------------------------------- Cartesian Forces: Max 0.017355146 RMS 0.005715160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023711793 RMS 0.003877904 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05997 0.00393 0.01282 0.02150 0.02311 Eigenvalues --- 0.02580 0.04560 0.04776 0.04976 0.05420 Eigenvalues --- 0.05430 0.06334 0.06806 0.07190 0.07602 Eigenvalues --- 0.07838 0.08000 0.08172 0.08402 0.08663 Eigenvalues --- 0.09032 0.09923 0.10984 0.15677 0.15795 Eigenvalues --- 0.18431 0.19491 0.21478 0.33463 0.33493 Eigenvalues --- 0.33598 0.33613 0.33651 0.33665 0.33714 Eigenvalues --- 0.33723 0.33806 0.33827 0.42423 0.46562 Eigenvalues --- 0.46840 0.47837 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D23 1 0.51875 0.48093 -0.31366 -0.18375 -0.16099 D20 D42 D5 D2 D37 1 -0.15773 -0.15662 0.15064 0.13960 -0.13606 RFO step: Lambda0=1.938193038D-03 Lambda=-7.82675583D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07180451 RMS(Int)= 0.00264906 Iteration 2 RMS(Cart)= 0.00309397 RMS(Int)= 0.00055989 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00055988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08945 -0.00433 0.00000 -0.01440 -0.01440 2.07505 R2 2.66498 -0.02371 0.00000 -0.06844 -0.06862 2.59637 R3 2.65084 -0.01856 0.00000 -0.01927 -0.01929 2.63155 R4 2.08218 -0.00366 0.00000 -0.01288 -0.01288 2.06930 R5 2.08974 -0.00341 0.00000 -0.00913 -0.00913 2.08061 R6 3.94562 -0.00757 0.00000 0.09190 0.09213 4.03775 R7 2.08947 -0.00191 0.00000 -0.00593 -0.00593 2.08354 R8 2.62605 -0.00134 0.00000 -0.02517 -0.02499 2.60106 R9 2.07710 -0.00043 0.00000 -0.00479 -0.00479 2.07231 R10 2.08229 -0.00035 0.00000 -0.00185 -0.00185 2.08044 R11 4.06293 -0.00858 0.00000 0.06627 0.06615 4.12908 R12 2.08566 -0.00156 0.00000 -0.00770 -0.00770 2.07796 R13 2.07760 -0.00163 0.00000 -0.00512 -0.00512 2.07248 R14 2.63551 -0.00743 0.00000 -0.04155 -0.04171 2.59381 R15 2.08557 -0.00172 0.00000 -0.00984 -0.00984 2.07573 R16 2.08027 -0.00133 0.00000 -0.00265 -0.00265 2.07763 A1 2.09834 -0.00214 0.00000 0.00079 0.00171 2.10006 A2 2.06347 0.00095 0.00000 0.01341 0.01431 2.07777 A3 2.10574 0.00125 0.00000 -0.01530 -0.01720 2.08854 A4 2.12244 -0.00221 0.00000 -0.00106 -0.00052 2.12192 A5 2.09852 -0.00023 0.00000 -0.00751 -0.00804 2.09048 A6 1.65237 0.00280 0.00000 0.00044 -0.00022 1.65215 A7 1.98913 0.00122 0.00000 0.01653 0.01641 2.00554 A8 1.81860 -0.00072 0.00000 -0.00348 -0.00314 1.81547 A9 1.59813 0.00093 0.00000 -0.01801 -0.01796 1.58017 A10 2.04997 -0.00027 0.00000 0.00265 0.00331 2.05328 A11 2.14735 0.00062 0.00000 -0.00296 -0.00446 2.14288 A12 2.06814 -0.00021 0.00000 0.00244 0.00316 2.07130 A13 2.15402 -0.00155 0.00000 0.00060 0.00022 2.15424 A14 2.04119 0.00102 0.00000 0.00933 0.00948 2.05068 A15 1.83168 -0.00102 0.00000 -0.02343 -0.02516 1.80651 A16 1.99951 0.00020 0.00000 0.00487 0.00469 2.00420 A17 1.48377 0.00162 0.00000 -0.01057 -0.01022 1.47355 A18 1.78760 0.00005 0.00000 0.00134 0.00233 1.78993 A19 1.71248 -0.00012 0.00000 0.01338 0.01429 1.72677 A20 1.47378 0.00388 0.00000 -0.02269 -0.02201 1.45177 A21 1.86565 -0.00236 0.00000 0.00122 -0.00120 1.86445 A22 2.00513 0.00040 0.00000 0.01128 0.01128 2.01641 A23 2.05061 0.00100 0.00000 0.01081 0.01109 2.06169 A24 2.15846 -0.00192 0.00000 -0.01904 -0.01914 2.13932 A25 1.75643 0.00060 0.00000 0.02161 0.02019 1.77662 A26 1.76881 -0.00128 0.00000 0.00564 0.00592 1.77473 A27 1.51955 0.00264 0.00000 -0.03377 -0.03326 1.48628 A28 2.06718 0.00061 0.00000 0.01386 0.01339 2.08057 A29 2.14881 -0.00199 0.00000 -0.02409 -0.02340 2.12541 A30 2.00346 0.00058 0.00000 0.01133 0.01124 2.01470 D1 0.00832 0.00078 0.00000 0.03206 0.03205 0.04037 D2 2.72429 -0.00228 0.00000 0.05799 0.05812 2.78242 D3 -1.90862 0.00043 0.00000 0.03631 0.03616 -1.87245 D4 2.95752 0.00127 0.00000 0.02678 0.02661 2.98413 D5 -0.60969 -0.00180 0.00000 0.05271 0.05269 -0.55700 D6 1.04059 0.00091 0.00000 0.03103 0.03072 1.07131 D7 0.08662 -0.00089 0.00000 -0.01152 -0.01145 0.07516 D8 3.02371 -0.00011 0.00000 0.00098 0.00072 3.02443 D9 -2.86635 -0.00103 0.00000 -0.00505 -0.00478 -2.87113 D10 0.07074 -0.00025 0.00000 0.00744 0.00740 0.07814 D11 -1.50873 -0.00067 0.00000 0.02009 0.02094 -1.48779 D12 0.62292 -0.00024 0.00000 0.04465 0.04512 0.66805 D13 2.62487 0.00083 0.00000 0.04976 0.05029 2.67516 D14 2.60554 0.00087 0.00000 0.02201 0.02242 2.62797 D15 -1.54599 0.00129 0.00000 0.04657 0.04661 -1.49939 D16 0.45595 0.00236 0.00000 0.05167 0.05177 0.50773 D17 0.59455 -0.00057 0.00000 0.01057 0.01095 0.60550 D18 2.72620 -0.00015 0.00000 0.03513 0.03513 2.76133 D19 -1.55504 0.00092 0.00000 0.04024 0.04030 -1.51474 D20 0.82897 -0.00071 0.00000 -0.12063 -0.12067 0.70830 D21 -2.77680 -0.00143 0.00000 -0.08260 -0.08199 -2.85879 D22 -0.81024 -0.00153 0.00000 -0.09180 -0.09116 -0.90140 D23 -2.51914 0.00007 0.00000 -0.10799 -0.10836 -2.62750 D24 0.15828 -0.00065 0.00000 -0.06997 -0.06969 0.08859 D25 2.12484 -0.00075 0.00000 -0.07917 -0.07886 2.04598 D26 2.25141 0.00031 0.00000 0.13802 0.13812 2.38953 D27 -2.03502 0.00115 0.00000 0.14631 0.14628 -1.88874 D28 0.12126 0.00010 0.00000 0.11964 0.11976 0.24102 D29 0.09959 0.00157 0.00000 0.14182 0.14176 0.24136 D30 2.09635 0.00241 0.00000 0.15011 0.14992 2.24627 D31 -2.03055 0.00137 0.00000 0.12345 0.12340 -1.90715 D32 -1.89154 0.00104 0.00000 0.13896 0.13902 -1.75252 D33 0.10522 0.00188 0.00000 0.14726 0.14718 0.25240 D34 2.26150 0.00084 0.00000 0.12059 0.12066 2.38216 D35 0.79264 -0.00483 0.00000 -0.10537 -0.10516 0.68747 D36 -1.11377 -0.00391 0.00000 -0.13133 -0.13113 -1.24490 D37 2.42374 -0.00167 0.00000 -0.13753 -0.13757 2.28617 D38 -1.10854 -0.00363 0.00000 -0.12807 -0.12773 -1.23627 D39 -3.01495 -0.00271 0.00000 -0.15403 -0.15369 3.11454 D40 0.52256 -0.00048 0.00000 -0.16023 -0.16014 0.36242 D41 2.44420 -0.00228 0.00000 -0.13981 -0.13993 2.30427 D42 0.53779 -0.00136 0.00000 -0.16577 -0.16589 0.37190 D43 -2.20788 0.00087 0.00000 -0.17196 -0.17234 -2.38022 Item Value Threshold Converged? Maximum Force 0.023712 0.000450 NO RMS Force 0.003878 0.000300 NO Maximum Displacement 0.247727 0.001800 NO RMS Displacement 0.071987 0.001200 NO Predicted change in Energy=-4.586925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240620 0.786144 -0.179658 2 1 0 -1.846581 1.419283 -0.841251 3 6 0 -0.291924 1.347776 0.640251 4 1 0 -0.141192 2.431479 0.684369 5 1 0 0.066491 0.793479 1.521455 6 6 0 -1.274533 -0.595690 -0.348786 7 1 0 -1.858923 -0.993320 -1.194966 8 6 0 -0.448284 -1.451650 0.343438 9 1 0 -0.203709 -1.328291 1.405293 10 1 0 -0.346596 -2.479337 -0.038075 11 6 0 1.544391 -0.620764 0.007031 12 1 0 1.943269 -0.715041 1.027397 13 1 0 1.662813 -1.505318 -0.630394 14 6 0 1.367718 0.640555 -0.504676 15 1 0 0.994588 0.755043 -1.531424 16 1 0 1.900909 1.510984 -0.096251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098070 0.000000 3 C 1.373938 2.148702 0.000000 4 H 2.159263 2.502081 1.095025 0.000000 5 H 2.145316 3.103845 1.101012 1.851186 0.000000 6 C 1.392558 2.151714 2.391814 3.393468 2.688111 7 H 2.140009 2.438425 3.362177 4.267523 3.778731 8 C 2.430874 3.406021 2.819457 3.910145 2.587146 9 H 2.838677 3.910901 2.784674 3.828774 2.142057 10 H 3.388612 4.253737 3.887147 4.967920 3.648849 11 C 3.125785 4.047229 2.765533 3.551924 2.545142 12 H 3.721248 4.733935 3.066135 3.789885 2.458051 13 H 3.726108 4.573138 3.684519 4.525639 3.530320 14 C 2.632539 3.324367 2.136687 2.626413 2.412837 15 H 2.612354 2.998298 2.592801 3.001695 3.191067 16 H 3.225144 3.821925 2.318963 2.372099 2.548896 6 7 8 9 10 6 C 0.000000 7 H 1.102561 0.000000 8 C 1.376419 2.136973 0.000000 9 H 2.181780 3.100530 1.096618 0.000000 10 H 2.122672 2.415320 1.100923 1.851658 0.000000 11 C 2.841403 3.628518 2.185017 2.347677 2.651823 12 H 3.501767 4.412821 2.594209 2.264596 3.080820 13 H 3.087835 3.603263 2.325502 2.767538 2.310256 14 C 2.921317 3.682018 2.897323 3.161284 3.590308 15 H 2.893444 3.363406 3.235194 3.794800 3.806584 16 H 3.819068 4.649198 3.806473 3.839991 4.580101 11 12 13 14 15 11 C 0.000000 12 H 1.099608 0.000000 13 H 1.096709 1.857812 0.000000 14 C 1.372583 2.125122 2.169713 0.000000 15 H 2.135878 3.099791 2.523412 1.098429 0.000000 16 H 2.163821 2.493906 3.072471 1.099432 1.858114 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 -1.290519 0.693902 -0.176176 2 1 0 -1.942404 1.277876 -0.839335 3 6 0 -0.368204 1.325887 0.622345 4 1 0 -0.283961 2.417369 0.647788 5 1 0 0.034468 0.808951 1.507139 6 6 0 -1.241350 -0.689961 -0.323568 7 1 0 -1.810500 -1.136337 -1.155708 8 6 0 -0.355514 -1.482291 0.370721 9 1 0 -0.105968 -1.327002 1.427218 10 1 0 -0.195431 -2.507831 0.003744 11 6 0 1.577928 -0.536211 -0.004819 12 1 0 1.994364 -0.589320 1.011496 13 1 0 1.742753 -1.422017 -0.630080 14 6 0 1.317642 0.703449 -0.533477 15 1 0 0.925579 0.778205 -1.556826 16 1 0 1.801199 1.611452 -0.145594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4514425 3.8059515 2.4974049 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 142.4829708588 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998949 -0.003143 0.011115 -0.044355 Ang= -5.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120177396744 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0056 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 0.001088051 0.010037495 0.001726675 2 1 -0.001425278 0.001155340 -0.001511841 3 6 -0.006969180 0.004453774 0.006135080 4 1 0.000197949 0.001968944 -0.001355195 5 1 0.002821548 0.001919988 0.000772111 6 6 -0.000079474 -0.015540341 -0.003076924 7 1 -0.000340873 -0.000210427 -0.001091073 8 6 -0.009708447 -0.005294119 -0.000226324 9 1 0.001722188 0.002851837 0.000367712 10 1 0.001146403 -0.000973809 0.002406750 11 6 0.007557620 0.003105452 -0.003447238 12 1 0.000675922 -0.003056108 0.000274183 13 1 -0.003350753 -0.000581043 -0.001341188 14 6 0.008614106 -0.002614547 -0.000820243 15 1 -0.000029249 0.002111801 -0.000917502 16 1 -0.001920533 0.000665762 0.002105019 ------------------------------------------------------------------- Cartesian Forces: Max 0.015540341 RMS 0.004148332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015612025 RMS 0.002330694 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07445 0.00183 0.01040 0.02074 0.02306 Eigenvalues --- 0.02570 0.04486 0.04804 0.04962 0.05353 Eigenvalues --- 0.05484 0.06153 0.06875 0.07222 0.07631 Eigenvalues --- 0.07825 0.08067 0.08191 0.08387 0.08723 Eigenvalues --- 0.09075 0.09923 0.11035 0.15657 0.15799 Eigenvalues --- 0.18654 0.19739 0.21158 0.33449 0.33497 Eigenvalues --- 0.33566 0.33605 0.33651 0.33666 0.33713 Eigenvalues --- 0.33725 0.33800 0.33837 0.42525 0.46825 Eigenvalues --- 0.47074 0.47910 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 -0.52390 -0.49261 0.33723 0.20824 0.18742 D20 D23 D41 D37 D5 1 0.16934 0.16699 0.16459 0.16053 -0.14854 RFO step: Lambda0=1.558778067D-03 Lambda=-5.96646396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09048855 RMS(Int)= 0.00453380 Iteration 2 RMS(Cart)= 0.00545386 RMS(Int)= 0.00178369 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00178367 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00178367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07505 0.00236 0.00000 0.00712 0.00712 2.08217 R2 2.59637 0.00403 0.00000 0.02304 0.02569 2.62205 R3 2.63155 0.01561 0.00000 0.02064 0.02214 2.65369 R4 2.06930 0.00192 0.00000 0.00800 0.00800 2.07730 R5 2.08061 0.00057 0.00000 -0.00076 -0.00076 2.07985 R6 4.03775 0.00708 0.00000 -0.09566 -0.09688 3.94087 R7 2.08354 0.00109 0.00000 0.00091 0.00091 2.08445 R8 2.60106 0.00024 0.00000 0.02030 0.01915 2.62020 R9 2.07231 0.00106 0.00000 0.00814 0.00814 2.08045 R10 2.08044 0.00018 0.00000 -0.00070 -0.00070 2.07975 R11 4.12908 0.00739 0.00000 -0.07319 -0.07375 4.05533 R12 2.07796 0.00076 0.00000 0.00196 0.00196 2.07992 R13 2.07248 0.00089 0.00000 0.00469 0.00469 2.07717 R14 2.59381 0.00248 0.00000 0.02610 0.02578 2.61958 R15 2.07573 0.00109 0.00000 0.00196 0.00196 2.07769 R16 2.07763 0.00038 0.00000 0.00379 0.00379 2.08142 A1 2.10006 -0.00021 0.00000 -0.01691 -0.01776 2.08230 A2 2.07777 -0.00095 0.00000 -0.00446 -0.00573 2.07204 A3 2.08854 0.00117 0.00000 0.02379 0.02564 2.11418 A4 2.12192 0.00077 0.00000 -0.02407 -0.02441 2.09750 A5 2.09048 0.00053 0.00000 0.02129 0.02233 2.11280 A6 1.65215 -0.00157 0.00000 0.03324 0.02941 1.68156 A7 2.00554 -0.00067 0.00000 -0.00107 -0.00132 2.00422 A8 1.81547 0.00069 0.00000 -0.01750 -0.01425 1.80122 A9 1.58017 -0.00073 0.00000 -0.00382 -0.00446 1.57571 A10 2.05328 0.00005 0.00000 0.00802 0.00882 2.06210 A11 2.14288 -0.00029 0.00000 -0.01265 -0.01453 2.12835 A12 2.07130 0.00018 0.00000 0.00775 0.00855 2.07985 A13 2.15424 0.00056 0.00000 -0.02754 -0.02861 2.12563 A14 2.05068 0.00044 0.00000 0.02894 0.03060 2.08127 A15 1.80651 -0.00094 0.00000 -0.00871 -0.01235 1.79416 A16 2.00420 -0.00022 0.00000 -0.00218 -0.00229 2.00191 A17 1.47355 -0.00139 0.00000 0.01324 0.01398 1.48753 A18 1.78993 0.00043 0.00000 -0.00753 -0.00560 1.78433 A19 1.72677 -0.00103 0.00000 -0.06435 -0.06486 1.66192 A20 1.45177 -0.00198 0.00000 0.01878 0.02339 1.47516 A21 1.86445 0.00157 0.00000 0.05634 0.05189 1.91634 A22 2.01641 -0.00041 0.00000 0.00129 0.00113 2.01754 A23 2.06169 0.00020 0.00000 0.00736 0.00982 2.07152 A24 2.13932 0.00069 0.00000 -0.01469 -0.01676 2.12256 A25 1.77662 0.00202 0.00000 0.05667 0.05119 1.82781 A26 1.77473 -0.00098 0.00000 -0.05768 -0.05783 1.71690 A27 1.48628 -0.00208 0.00000 0.02154 0.02639 1.51267 A28 2.08057 -0.00092 0.00000 0.00102 0.00361 2.08419 A29 2.12541 0.00161 0.00000 -0.00828 -0.01051 2.11490 A30 2.01470 -0.00029 0.00000 -0.00183 -0.00209 2.01261 D1 0.04037 -0.00089 0.00000 -0.02497 -0.02584 0.01453 D2 2.78242 0.00080 0.00000 -0.03627 -0.03594 2.74648 D3 -1.87245 -0.00089 0.00000 -0.01904 -0.02065 -1.89310 D4 2.98413 -0.00093 0.00000 -0.01136 -0.01351 2.97062 D5 -0.55700 0.00076 0.00000 -0.02266 -0.02361 -0.58062 D6 1.07131 -0.00093 0.00000 -0.00544 -0.00832 1.06299 D7 0.07516 -0.00022 0.00000 -0.02432 -0.02486 0.05031 D8 3.02443 -0.00063 0.00000 -0.00442 -0.00587 3.01856 D9 -2.87113 -0.00026 0.00000 -0.03628 -0.03572 -2.90685 D10 0.07814 -0.00067 0.00000 -0.01638 -0.01673 0.06141 D11 -1.48779 0.00219 0.00000 0.15718 0.15648 -1.33131 D12 0.66805 0.00159 0.00000 0.15785 0.15615 0.82420 D13 2.67516 0.00090 0.00000 0.15987 0.15808 2.83324 D14 2.62797 0.00175 0.00000 0.17563 0.17600 2.80396 D15 -1.49939 0.00114 0.00000 0.17630 0.17567 -1.32372 D16 0.50773 0.00045 0.00000 0.17832 0.17760 0.68533 D17 0.60550 0.00256 0.00000 0.18012 0.18036 0.78586 D18 2.76133 0.00196 0.00000 0.18079 0.18003 2.94136 D19 -1.51474 0.00126 0.00000 0.18281 0.18196 -1.33278 D20 0.70830 -0.00138 0.00000 -0.01017 -0.01014 0.69817 D21 -2.85879 0.00069 0.00000 -0.01195 -0.01087 -2.86966 D22 -0.90140 0.00080 0.00000 -0.01327 -0.01169 -0.91309 D23 -2.62750 -0.00181 0.00000 0.00992 0.00903 -2.61847 D24 0.08859 0.00026 0.00000 0.00815 0.00830 0.09689 D25 2.04598 0.00038 0.00000 0.00683 0.00748 2.05346 D26 2.38953 0.00187 0.00000 0.15236 0.15058 2.54010 D27 -1.88874 0.00128 0.00000 0.15967 0.15770 -1.73104 D28 0.24102 0.00152 0.00000 0.15231 0.15162 0.39264 D29 0.24136 0.00164 0.00000 0.17810 0.17742 0.41877 D30 2.24627 0.00105 0.00000 0.18541 0.18454 2.43081 D31 -1.90715 0.00129 0.00000 0.17805 0.17846 -1.72869 D32 -1.75252 0.00215 0.00000 0.17763 0.17696 -1.57555 D33 0.25240 0.00156 0.00000 0.18494 0.18408 0.43648 D34 2.38216 0.00180 0.00000 0.17757 0.17801 2.56017 D35 0.68747 0.00021 0.00000 -0.13978 -0.14442 0.54305 D36 -1.24490 0.00045 0.00000 -0.10790 -0.10962 -1.35452 D37 2.28617 -0.00066 0.00000 -0.08041 -0.08339 2.20278 D38 -1.23627 0.00032 0.00000 -0.10172 -0.10376 -1.34004 D39 3.11454 0.00056 0.00000 -0.06984 -0.06897 3.04558 D40 0.36242 -0.00055 0.00000 -0.04235 -0.04273 0.31969 D41 2.30427 -0.00098 0.00000 -0.08470 -0.08783 2.21644 D42 0.37190 -0.00074 0.00000 -0.05282 -0.05303 0.31887 D43 -2.38022 -0.00184 0.00000 -0.02532 -0.02680 -2.40702 Item Value Threshold Converged? Maximum Force 0.015612 0.000450 NO RMS Force 0.002331 0.000300 NO Maximum Displacement 0.323183 0.001800 NO RMS Displacement 0.089861 0.001200 NO Predicted change in Energy=-3.911153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235822 0.761101 -0.206715 2 1 0 -1.848577 1.377806 -0.883656 3 6 0 -0.289018 1.374817 0.600849 4 1 0 -0.163432 2.466533 0.573383 5 1 0 0.071380 0.891091 1.521425 6 6 0 -1.278436 -0.635939 -0.342546 7 1 0 -1.889231 -1.061239 -1.156641 8 6 0 -0.431289 -1.468745 0.372506 9 1 0 -0.183096 -1.275948 1.427623 10 1 0 -0.314617 -2.516524 0.056648 11 6 0 1.506981 -0.648768 -0.047037 12 1 0 1.927590 -0.873332 0.944971 13 1 0 1.573947 -1.459806 -0.785924 14 6 0 1.382546 0.676956 -0.432510 15 1 0 1.049894 0.913523 -1.453394 16 1 0 1.948995 1.473805 0.074771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101837 0.000000 3 C 1.387531 2.153134 0.000000 4 H 2.160341 2.479517 1.099259 0.000000 5 H 2.170746 3.115692 1.100608 1.853628 0.000000 6 C 1.404274 2.161719 2.431477 3.421621 2.761921 7 H 2.156438 2.454611 3.403501 4.291450 3.850665 8 C 2.440283 3.418991 2.856261 3.949495 2.672361 9 H 2.815824 3.893360 2.778729 3.838786 2.183945 10 H 3.414792 4.289874 3.929293 5.012059 3.729129 11 C 3.088073 4.008329 2.782133 3.588914 2.625297 12 H 3.742316 4.761401 3.175838 3.957923 2.625072 13 H 3.628045 4.446939 3.664542 4.503592 3.620536 14 C 2.629432 3.336897 2.085418 2.569914 2.362810 15 H 2.608052 2.990199 2.495073 2.826982 3.131699 16 H 3.275704 3.917824 2.301143 2.386728 2.440861 6 7 8 9 10 6 C 0.000000 7 H 1.103042 0.000000 8 C 1.386551 2.151732 0.000000 9 H 2.177816 3.104097 1.100928 0.000000 10 H 2.150559 2.463603 1.100554 1.853617 0.000000 11 C 2.801078 3.596611 2.145989 2.329020 2.611031 12 H 3.463042 4.361216 2.499308 2.202282 2.918337 13 H 3.001905 3.505694 2.315817 2.832100 2.322338 14 C 2.968604 3.774945 2.922684 3.118520 3.649377 15 H 3.009308 3.553336 3.347090 3.822866 3.988400 16 H 3.878335 4.761806 3.796445 3.733251 4.587700 11 12 13 14 15 11 C 0.000000 12 H 1.100645 0.000000 13 H 1.099192 1.861454 0.000000 14 C 1.386224 2.144276 2.174233 0.000000 15 H 2.151167 3.116946 2.520484 1.099466 0.000000 16 H 2.171527 2.503350 3.080184 1.101438 1.859458 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 -1.173863 0.854977 -0.189949 2 1 0 -1.745404 1.516389 -0.860710 3 6 0 -0.163455 1.392325 0.594637 4 1 0 0.053024 2.469346 0.555459 5 1 0 0.172534 0.886402 1.512510 6 6 0 -1.336510 -0.534413 -0.312944 7 1 0 -1.996431 -0.912397 -1.111902 8 6 0 -0.548910 -1.430646 0.393439 9 1 0 -0.265186 -1.252069 1.442082 10 1 0 -0.526920 -2.486721 0.084501 11 6 0 1.443096 -0.779978 -0.068957 12 1 0 1.862254 -1.032245 0.916988 13 1 0 1.427381 -1.598937 -0.801952 14 6 0 1.423318 0.548781 -0.463452 15 1 0 1.092245 0.805388 -1.479999 16 1 0 2.064448 1.298570 0.026380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749913 3.8744338 2.4701894 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 142.2725177026 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997443 -0.001644 -0.001423 0.071438 Ang= -8.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116765185471 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0055 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 0.000423860 -0.009095689 0.001654557 2 1 0.000009541 -0.000959004 0.000071226 3 6 -0.001574183 -0.003605660 -0.004593988 4 1 -0.000675183 -0.000335952 -0.000372799 5 1 -0.000910869 0.000568077 0.001189897 6 6 0.003454777 0.007161974 0.002401263 7 1 0.000738019 0.000785208 0.000238519 8 6 -0.000714607 0.004910693 0.000056899 9 1 -0.001187111 0.000959307 -0.000517487 10 1 -0.000680686 0.000618370 0.001127902 11 6 -0.001660875 -0.000108474 -0.002705822 12 1 0.001746218 -0.001034897 -0.001470830 13 1 -0.000062335 0.001452682 -0.001033089 14 6 -0.001591286 -0.000570824 0.004560718 15 1 0.001975902 0.000557466 -0.000800381 16 1 0.000708816 -0.001303275 0.000193415 ------------------------------------------------------------------- Cartesian Forces: Max 0.009095689 RMS 0.002399217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012079648 RMS 0.001703572 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07628 0.00170 0.01726 0.02084 0.02303 Eigenvalues --- 0.02585 0.04247 0.04689 0.04843 0.05240 Eigenvalues --- 0.05416 0.05833 0.06609 0.07252 0.07616 Eigenvalues --- 0.07888 0.08097 0.08358 0.08512 0.08761 Eigenvalues --- 0.09047 0.09900 0.11174 0.15721 0.15836 Eigenvalues --- 0.18888 0.19965 0.20837 0.33455 0.33497 Eigenvalues --- 0.33565 0.33605 0.33649 0.33667 0.33713 Eigenvalues --- 0.33725 0.33805 0.33836 0.42448 0.46795 Eigenvalues --- 0.47086 0.48401 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 -0.52572 -0.49120 0.33574 0.20679 0.18090 D20 D23 D41 D5 D37 1 0.15705 0.15364 0.15156 -0.15122 0.15053 RFO step: Lambda0=7.698301590D-05 Lambda=-4.17222219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08661817 RMS(Int)= 0.00392466 Iteration 2 RMS(Cart)= 0.00489069 RMS(Int)= 0.00132489 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00132488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 -0.00059 0.00000 -0.00153 -0.00153 2.08064 R2 2.62205 -0.00374 0.00000 -0.00433 -0.00384 2.61822 R3 2.65369 -0.01208 0.00000 -0.02744 -0.02651 2.62719 R4 2.07730 -0.00040 0.00000 -0.00097 -0.00097 2.07633 R5 2.07985 0.00045 0.00000 0.00521 0.00521 2.08506 R6 3.94087 0.00000 0.00000 0.03485 0.03476 3.97563 R7 2.08445 -0.00089 0.00000 -0.00325 -0.00325 2.08120 R8 2.62020 -0.00495 0.00000 -0.02041 -0.01993 2.60028 R9 2.08045 -0.00060 0.00000 -0.00376 -0.00376 2.07669 R10 2.07975 -0.00098 0.00000 -0.00380 -0.00380 2.07594 R11 4.05533 -0.00060 0.00000 0.00670 0.00615 4.06148 R12 2.07992 -0.00045 0.00000 -0.00196 -0.00196 2.07795 R13 2.07717 -0.00038 0.00000 -0.00014 -0.00014 2.07703 R14 2.61958 -0.00341 0.00000 -0.00892 -0.00985 2.60973 R15 2.07769 0.00027 0.00000 0.00107 0.00107 2.07876 R16 2.08142 -0.00049 0.00000 -0.00077 -0.00077 2.08065 A1 2.08230 0.00105 0.00000 0.01433 0.01496 2.09726 A2 2.07204 -0.00054 0.00000 -0.00506 -0.00458 2.06747 A3 2.11418 -0.00046 0.00000 -0.00838 -0.00962 2.10455 A4 2.09750 -0.00010 0.00000 0.00411 0.00483 2.10234 A5 2.11280 -0.00050 0.00000 -0.00510 -0.00546 2.10734 A6 1.68156 0.00110 0.00000 0.01853 0.01658 1.69814 A7 2.00422 0.00005 0.00000 -0.00082 -0.00098 2.00324 A8 1.80122 -0.00066 0.00000 -0.01215 -0.01077 1.79045 A9 1.57571 0.00090 0.00000 -0.00346 -0.00342 1.57229 A10 2.06210 -0.00078 0.00000 0.00007 0.00050 2.06260 A11 2.12835 0.00099 0.00000 -0.00341 -0.00456 2.12380 A12 2.07985 -0.00014 0.00000 0.00463 0.00519 2.08503 A13 2.12563 -0.00009 0.00000 0.00059 0.00068 2.12631 A14 2.08127 -0.00064 0.00000 -0.00529 -0.00480 2.07647 A15 1.79416 0.00107 0.00000 -0.01618 -0.01967 1.77449 A16 2.00191 0.00027 0.00000 0.00287 0.00269 2.00460 A17 1.48753 0.00077 0.00000 0.02814 0.02868 1.51621 A18 1.78433 -0.00066 0.00000 -0.00460 -0.00269 1.78164 A19 1.66192 0.00036 0.00000 -0.02811 -0.02559 1.63632 A20 1.47516 0.00238 0.00000 0.03354 0.03654 1.51170 A21 1.91634 -0.00208 0.00000 0.01054 0.00409 1.92043 A22 2.01754 -0.00004 0.00000 -0.00069 -0.00072 2.01682 A23 2.07152 0.00041 0.00000 0.00649 0.00722 2.07874 A24 2.12256 -0.00059 0.00000 -0.01256 -0.01281 2.10975 A25 1.82781 -0.00045 0.00000 0.03964 0.03399 1.86180 A26 1.71690 -0.00022 0.00000 -0.03791 -0.03568 1.68122 A27 1.51267 0.00181 0.00000 0.02028 0.02300 1.53567 A28 2.08419 0.00007 0.00000 0.00382 0.00445 2.08863 A29 2.11490 -0.00051 0.00000 -0.01334 -0.01354 2.10136 A30 2.01261 0.00001 0.00000 -0.00032 -0.00053 2.01208 D1 0.01453 0.00049 0.00000 0.00694 0.00675 0.02128 D2 2.74648 -0.00106 0.00000 0.00160 0.00199 2.74847 D3 -1.89310 0.00059 0.00000 0.00807 0.00716 -1.88594 D4 2.97062 0.00073 0.00000 0.01201 0.01113 2.98175 D5 -0.58062 -0.00083 0.00000 0.00666 0.00637 -0.57425 D6 1.06299 0.00083 0.00000 0.01313 0.01154 1.07453 D7 0.05031 -0.00021 0.00000 -0.01441 -0.01439 0.03592 D8 3.01856 0.00021 0.00000 -0.00533 -0.00615 3.01241 D9 -2.90685 -0.00062 0.00000 -0.02146 -0.02074 -2.92759 D10 0.06141 -0.00020 0.00000 -0.01238 -0.01251 0.04890 D11 -1.33131 0.00064 0.00000 0.11861 0.11998 -1.21133 D12 0.82420 0.00046 0.00000 0.12103 0.12135 0.94555 D13 2.83324 0.00072 0.00000 0.12327 0.12327 2.95651 D14 2.80396 0.00055 0.00000 0.11117 0.11214 2.91610 D15 -1.32372 0.00037 0.00000 0.11359 0.11351 -1.21021 D16 0.68533 0.00063 0.00000 0.11583 0.11543 0.80076 D17 0.78586 0.00033 0.00000 0.11436 0.11524 0.90110 D18 2.94136 0.00016 0.00000 0.11678 0.11661 3.05797 D19 -1.33278 0.00041 0.00000 0.11902 0.11853 -1.21425 D20 0.69817 0.00000 0.00000 -0.04688 -0.04670 0.65147 D21 -2.86966 -0.00119 0.00000 -0.05122 -0.04998 -2.91964 D22 -0.91309 -0.00157 0.00000 -0.07070 -0.06893 -0.98202 D23 -2.61847 0.00037 0.00000 -0.03816 -0.03883 -2.65730 D24 0.09689 -0.00083 0.00000 -0.04250 -0.04211 0.05478 D25 2.05346 -0.00121 0.00000 -0.06198 -0.06105 1.99240 D26 2.54010 0.00095 0.00000 0.17927 0.17923 2.71933 D27 -1.73104 0.00102 0.00000 0.18221 0.18158 -1.54946 D28 0.39264 0.00103 0.00000 0.18215 0.18220 0.57484 D29 0.41877 0.00083 0.00000 0.17327 0.17349 0.59226 D30 2.43081 0.00090 0.00000 0.17621 0.17584 2.60665 D31 -1.72869 0.00091 0.00000 0.17615 0.17645 -1.55223 D32 -1.57555 0.00040 0.00000 0.16473 0.16490 -1.41065 D33 0.43648 0.00047 0.00000 0.16767 0.16726 0.60374 D34 2.56017 0.00048 0.00000 0.16761 0.16787 2.72804 D35 0.54305 -0.00248 0.00000 -0.17604 -0.17630 0.36676 D36 -1.35452 -0.00194 0.00000 -0.15796 -0.15738 -1.51190 D37 2.20278 -0.00074 0.00000 -0.13072 -0.13162 2.07116 D38 -1.34004 -0.00173 0.00000 -0.15129 -0.15065 -1.49068 D39 3.04558 -0.00118 0.00000 -0.13321 -0.13173 2.91384 D40 0.31969 0.00002 0.00000 -0.10597 -0.10597 0.21372 D41 2.21644 -0.00113 0.00000 -0.13258 -0.13359 2.08286 D42 0.31887 -0.00058 0.00000 -0.11450 -0.11467 0.20420 D43 -2.40702 0.00062 0.00000 -0.08725 -0.08891 -2.49592 Item Value Threshold Converged? Maximum Force 0.012080 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.287609 0.001800 NO RMS Displacement 0.086457 0.001200 NO Predicted change in Energy=-3.251740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244138 0.738366 -0.237751 2 1 0 -1.847626 1.319818 -0.951880 3 6 0 -0.325051 1.377039 0.578943 4 1 0 -0.205086 2.468344 0.535299 5 1 0 0.010283 0.912317 1.521813 6 6 0 -1.268696 -0.648912 -0.325181 7 1 0 -1.865032 -1.108893 -1.128746 8 6 0 -0.429689 -1.435649 0.430139 9 1 0 -0.169814 -1.177446 1.466218 10 1 0 -0.332391 -2.501260 0.181541 11 6 0 1.500265 -0.667113 -0.121109 12 1 0 1.979638 -1.001482 0.810304 13 1 0 1.487345 -1.402222 -0.938120 14 6 0 1.413306 0.685928 -0.383613 15 1 0 1.137775 1.028349 -1.392030 16 1 0 1.986727 1.408151 0.217928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101028 0.000000 3 C 1.385501 2.159844 0.000000 4 H 2.161032 2.495747 1.098746 0.000000 5 H 2.167925 3.120423 1.103367 1.854943 0.000000 6 C 1.390248 2.145649 2.410888 3.404259 2.735802 7 H 2.142836 2.435204 3.386384 4.280314 3.824599 8 C 2.415729 3.393099 2.818565 3.911862 2.626457 9 H 2.779931 3.859867 2.708643 3.762929 2.098245 10 H 3.391500 4.263944 3.898613 4.983805 3.683241 11 C 3.085568 3.980760 2.828500 3.629075 2.722837 12 H 3.810279 4.810580 3.320013 4.109543 2.836765 13 H 3.540287 4.304848 3.648362 4.473988 3.686472 14 C 2.661960 3.370225 2.103814 2.576936 2.377052 15 H 2.662698 3.031716 2.479149 2.755260 3.126529 16 H 3.330878 4.009803 2.340005 2.455358 2.419153 6 7 8 9 10 6 C 0.000000 7 H 1.101325 0.000000 8 C 1.376007 2.144085 0.000000 9 H 2.167025 3.100371 1.098938 0.000000 10 H 2.136499 2.450414 1.098542 1.851840 0.000000 11 C 2.776530 3.540583 2.149243 2.359917 2.610425 12 H 3.459090 4.307312 2.477476 2.254180 2.826686 13 H 2.922144 3.370580 2.355476 2.928743 2.402699 14 C 2.996388 3.811049 2.925733 3.065991 3.677638 15 H 3.121293 3.695127 3.442170 3.839909 4.134689 16 H 3.888992 4.794277 3.737821 3.590851 4.545672 11 12 13 14 15 11 C 0.000000 12 H 1.099605 0.000000 13 H 1.099117 1.860089 0.000000 14 C 1.381011 2.143251 2.161788 0.000000 15 H 2.149705 3.111145 2.497180 1.100033 0.000000 16 H 2.158313 2.481390 3.079615 1.101032 1.859283 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 -1.206086 0.796987 -0.234082 2 1 0 -1.780989 1.407830 -0.947258 3 6 0 -0.251525 1.388216 0.577629 4 1 0 -0.074570 2.471616 0.530999 5 1 0 0.062625 0.908514 1.520293 6 6 0 -1.303827 -0.587267 -0.318200 7 1 0 -1.926646 -1.016980 -1.118424 8 6 0 -0.504355 -1.415399 0.435747 9 1 0 -0.227217 -1.169013 1.470229 10 1 0 -0.464143 -2.485174 0.189254 11 6 0 1.461133 -0.750492 -0.124614 12 1 0 1.925925 -1.107613 0.805743 13 1 0 1.406413 -1.485634 -0.939862 14 6 0 1.444343 0.604691 -0.389923 15 1 0 1.183231 0.958981 -1.398076 16 1 0 2.057264 1.297061 0.207758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4165614 3.8400119 2.4683660 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 142.3197107795 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.000313 0.007035 -0.017017 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113969815804 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 0.001819726 0.009298034 0.002760680 2 1 0.000222942 0.001021163 0.000101552 3 6 -0.002141147 -0.000472253 -0.001545779 4 1 -0.000211639 -0.000314878 -0.000683754 5 1 -0.000229822 0.001440149 -0.000977635 6 6 -0.003585608 -0.004448276 -0.003621460 7 1 -0.000281783 -0.000586764 -0.001163278 8 6 0.002935372 -0.005041031 0.003574694 9 1 0.000682184 0.000815571 0.000516163 10 1 0.001034313 -0.001080818 0.000964479 11 6 0.000130930 -0.001496735 -0.001775893 12 1 0.000331343 -0.001260820 -0.000403263 13 1 -0.001058536 0.000321662 -0.000212280 14 6 0.000514313 0.001291886 0.001607975 15 1 0.000539419 0.000599366 0.000349755 16 1 -0.000702006 -0.000086256 0.000508042 ------------------------------------------------------------------- Cartesian Forces: Max 0.009298034 RMS 0.002154839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009735978 RMS 0.001498735 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07755 0.00079 0.01722 0.02100 0.02305 Eigenvalues --- 0.02596 0.04158 0.04695 0.04857 0.05183 Eigenvalues --- 0.05453 0.05762 0.06526 0.07310 0.07652 Eigenvalues --- 0.07942 0.08175 0.08360 0.08572 0.08790 Eigenvalues --- 0.08967 0.09898 0.11219 0.15752 0.15851 Eigenvalues --- 0.19235 0.20074 0.20596 0.33455 0.33500 Eigenvalues --- 0.33586 0.33606 0.33650 0.33668 0.33713 Eigenvalues --- 0.33725 0.33806 0.33835 0.42535 0.46801 Eigenvalues --- 0.47144 0.48663 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 0.52977 0.49538 -0.33348 -0.20706 -0.18085 D20 D5 A27 D23 D37 1 -0.15386 0.15282 -0.15186 -0.15037 -0.14771 RFO step: Lambda0=8.423803638D-06 Lambda=-3.11691073D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08993568 RMS(Int)= 0.00438536 Iteration 2 RMS(Cart)= 0.00539879 RMS(Int)= 0.00151702 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00151701 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08064 0.00035 0.00000 0.00285 0.00285 2.08349 R2 2.61822 -0.00291 0.00000 -0.00905 -0.00733 2.61089 R3 2.62719 0.00974 0.00000 0.03710 0.03819 2.66538 R4 2.07633 -0.00031 0.00000 -0.00013 -0.00013 2.07620 R5 2.08506 -0.00151 0.00000 -0.00828 -0.00828 2.07678 R6 3.97563 0.00032 0.00000 -0.01838 -0.01891 3.95672 R7 2.08120 0.00125 0.00000 0.00579 0.00579 2.08699 R8 2.60028 0.00728 0.00000 0.02879 0.02818 2.62846 R9 2.07669 0.00084 0.00000 0.00578 0.00578 2.08247 R10 2.07594 0.00092 0.00000 0.00314 0.00314 2.07909 R11 4.06148 -0.00017 0.00000 -0.03359 -0.03395 4.02753 R12 2.07795 0.00019 0.00000 0.00016 0.00016 2.07811 R13 2.07703 -0.00004 0.00000 0.00070 0.00070 2.07773 R14 2.60973 0.00275 0.00000 0.00831 0.00745 2.61718 R15 2.07876 -0.00027 0.00000 -0.00200 -0.00200 2.07676 R16 2.08065 -0.00014 0.00000 0.00011 0.00011 2.08076 A1 2.09726 -0.00114 0.00000 -0.01797 -0.01817 2.07909 A2 2.06747 0.00071 0.00000 0.00441 0.00401 2.07147 A3 2.10455 0.00036 0.00000 0.01178 0.01217 2.11672 A4 2.10234 -0.00013 0.00000 -0.01252 -0.01249 2.08985 A5 2.10734 0.00026 0.00000 0.01085 0.01150 2.11884 A6 1.69814 -0.00038 0.00000 0.02011 0.01670 1.71484 A7 2.00324 -0.00008 0.00000 0.00134 0.00110 2.00434 A8 1.79045 0.00054 0.00000 -0.01326 -0.01095 1.77950 A9 1.57229 -0.00025 0.00000 -0.00561 -0.00544 1.56685 A10 2.06260 0.00011 0.00000 0.00069 0.00148 2.06408 A11 2.12380 -0.00001 0.00000 -0.00143 -0.00338 2.12041 A12 2.08503 -0.00020 0.00000 -0.00110 -0.00014 2.08489 A13 2.12631 0.00017 0.00000 -0.01010 -0.01120 2.11511 A14 2.07647 0.00080 0.00000 0.02753 0.02855 2.10502 A15 1.77449 -0.00200 0.00000 -0.02928 -0.03171 1.74278 A16 2.00460 -0.00043 0.00000 -0.00512 -0.00531 1.99929 A17 1.51621 0.00013 0.00000 0.00336 0.00336 1.51957 A18 1.78164 0.00058 0.00000 -0.00605 -0.00409 1.77755 A19 1.63632 -0.00103 0.00000 -0.04539 -0.04420 1.59212 A20 1.51170 -0.00019 0.00000 0.02015 0.02421 1.53591 A21 1.92043 0.00096 0.00000 0.02197 0.01588 1.93631 A22 2.01682 -0.00021 0.00000 -0.00113 -0.00117 2.01565 A23 2.07874 0.00028 0.00000 0.01497 0.01650 2.09524 A24 2.10975 -0.00001 0.00000 -0.01350 -0.01438 2.09537 A25 1.86180 0.00214 0.00000 0.04767 0.04145 1.90325 A26 1.68122 -0.00139 0.00000 -0.04910 -0.04787 1.63335 A27 1.53567 -0.00070 0.00000 0.01519 0.01911 1.55479 A28 2.08863 -0.00018 0.00000 0.00426 0.00601 2.09464 A29 2.10136 0.00018 0.00000 -0.00889 -0.00987 2.09149 A30 2.01208 -0.00007 0.00000 -0.00249 -0.00278 2.00931 D1 0.02128 -0.00026 0.00000 -0.01084 -0.01140 0.00988 D2 2.74847 -0.00014 0.00000 -0.01145 -0.01090 2.73757 D3 -1.88594 -0.00062 0.00000 -0.00396 -0.00491 -1.89085 D4 2.98175 -0.00061 0.00000 -0.02187 -0.02342 2.95833 D5 -0.57425 -0.00049 0.00000 -0.02248 -0.02292 -0.59717 D6 1.07453 -0.00097 0.00000 -0.01499 -0.01693 1.05760 D7 0.03592 -0.00021 0.00000 -0.02180 -0.02191 0.01401 D8 3.01241 -0.00087 0.00000 -0.03475 -0.03555 2.97687 D9 -2.92759 0.00032 0.00000 -0.00866 -0.00767 -2.93526 D10 0.04890 -0.00034 0.00000 -0.02160 -0.02131 0.02760 D11 -1.21133 0.00037 0.00000 0.15228 0.15213 -1.05920 D12 0.94555 0.00028 0.00000 0.15151 0.15063 1.09618 D13 2.95651 0.00011 0.00000 0.14996 0.14885 3.10535 D14 2.91610 0.00048 0.00000 0.16256 0.16298 3.07908 D15 -1.21021 0.00039 0.00000 0.16179 0.16148 -1.04873 D16 0.80076 0.00022 0.00000 0.16024 0.15970 0.96045 D17 0.90110 0.00057 0.00000 0.16400 0.16428 1.06537 D18 3.05797 0.00048 0.00000 0.16323 0.16278 -3.06244 D19 -1.21425 0.00031 0.00000 0.16168 0.16099 -1.05326 D20 0.65147 -0.00041 0.00000 -0.04169 -0.04143 0.61003 D21 -2.91964 0.00095 0.00000 -0.00951 -0.00841 -2.92805 D22 -0.98202 0.00066 0.00000 -0.02465 -0.02315 -1.00517 D23 -2.65730 -0.00105 0.00000 -0.05463 -0.05508 -2.71238 D24 0.05478 0.00031 0.00000 -0.02245 -0.02206 0.03272 D25 1.99240 0.00002 0.00000 -0.03759 -0.03680 1.95560 D26 2.71933 0.00054 0.00000 0.16260 0.16150 2.88084 D27 -1.54946 0.00035 0.00000 0.16393 0.16234 -1.38712 D28 0.57484 0.00042 0.00000 0.16072 0.15949 0.73433 D29 0.59226 0.00046 0.00000 0.17411 0.17401 0.76627 D30 2.60665 0.00028 0.00000 0.17544 0.17485 2.78150 D31 -1.55223 0.00034 0.00000 0.17224 0.17199 -1.38024 D32 -1.41065 0.00085 0.00000 0.17888 0.17890 -1.23175 D33 0.60374 0.00067 0.00000 0.18021 0.17974 0.78348 D34 2.72804 0.00074 0.00000 0.17700 0.17688 2.90493 D35 0.36676 -0.00114 0.00000 -0.17582 -0.17853 0.18823 D36 -1.51190 -0.00079 0.00000 -0.14945 -0.15012 -1.66202 D37 2.07116 -0.00057 0.00000 -0.13054 -0.13270 1.93846 D38 -1.49068 -0.00064 0.00000 -0.14156 -0.14226 -1.63294 D39 2.91384 -0.00029 0.00000 -0.11519 -0.11385 2.80000 D40 0.21372 -0.00007 0.00000 -0.09628 -0.09643 0.11730 D41 2.08286 -0.00075 0.00000 -0.14232 -0.14456 1.93829 D42 0.20420 -0.00040 0.00000 -0.11595 -0.11615 0.08805 D43 -2.49592 -0.00018 0.00000 -0.09703 -0.09873 -2.59466 Item Value Threshold Converged? Maximum Force 0.009736 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.301905 0.001800 NO RMS Displacement 0.089529 0.001200 NO Predicted change in Energy=-2.609321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243994 0.729747 -0.258283 2 1 0 -1.826097 1.294216 -1.005358 3 6 0 -0.346140 1.405776 0.545286 4 1 0 -0.229916 2.492991 0.437827 5 1 0 -0.030683 1.001592 1.517338 6 6 0 -1.266538 -0.679706 -0.306475 7 1 0 -1.857978 -1.166371 -1.102109 8 6 0 -0.409760 -1.447228 0.475509 9 1 0 -0.119978 -1.125438 1.488855 10 1 0 -0.294574 -2.525155 0.287743 11 6 0 1.467836 -0.685006 -0.184793 12 1 0 1.981416 -1.140164 0.674501 13 1 0 1.372303 -1.326197 -1.072832 14 6 0 1.424099 0.693000 -0.316241 15 1 0 1.211215 1.145378 -1.294904 16 1 0 1.996603 1.327900 0.377689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102538 0.000000 3 C 1.381622 2.146442 0.000000 4 H 2.149873 2.463257 1.098677 0.000000 5 H 2.167684 3.110166 1.098983 1.851839 0.000000 6 C 1.410457 2.167467 2.433488 3.419734 2.771353 7 H 2.164320 2.462695 3.408152 4.291027 3.860126 8 C 2.444099 3.422644 2.854566 3.944501 2.688090 9 H 2.785249 3.871261 2.710814 3.769585 2.129094 10 H 3.434230 4.313383 3.939697 5.020806 3.744261 11 C 3.059566 3.929458 2.862672 3.656457 2.826202 12 H 3.843166 4.821337 3.451960 4.259791 3.057129 13 H 3.425699 4.135322 3.610406 4.408560 3.754458 14 C 2.668975 3.376406 2.093806 2.558193 2.360854 15 H 2.697292 3.054710 2.424760 2.625886 3.077611 16 H 3.356146 4.065340 2.350021 2.513651 2.348439 6 7 8 9 10 6 C 0.000000 7 H 1.104390 0.000000 8 C 1.390920 2.159883 0.000000 9 H 2.176347 3.120162 1.101994 0.000000 10 H 2.168753 2.494437 1.100205 1.852663 0.000000 11 C 2.737085 3.483420 2.131277 2.348665 2.591434 12 H 3.423966 4.230600 2.419010 2.253719 2.692195 13 H 2.822895 3.234366 2.363844 2.971439 2.463158 14 C 3.020587 3.853165 2.927538 2.991531 3.697994 15 H 3.232210 3.847246 3.533203 3.831186 4.271416 16 H 3.891870 4.823793 3.674436 3.425415 4.483706 11 12 13 14 15 11 C 0.000000 12 H 1.099690 0.000000 13 H 1.099485 1.859785 0.000000 14 C 1.384952 2.157003 2.156912 0.000000 15 H 2.156040 3.113754 2.486755 1.098975 0.000000 16 H 2.155869 2.485894 3.088364 1.101089 1.856802 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 -1.186776 0.818244 -0.253655 2 1 0 -1.727890 1.425903 -0.997655 3 6 0 -0.239253 1.424320 0.548686 4 1 0 -0.043589 2.500289 0.443339 5 1 0 0.048395 0.995586 1.518845 6 6 0 -1.313196 -0.585598 -0.304976 7 1 0 -1.941171 -1.025407 -1.099893 8 6 0 -0.513007 -1.416071 0.472629 9 1 0 -0.197382 -1.119017 1.485808 10 1 0 -0.478061 -2.499083 0.282065 11 6 0 1.413703 -0.792537 -0.191703 12 1 0 1.894855 -1.286415 0.664974 13 1 0 1.268640 -1.422739 -1.080898 14 6 0 1.471186 0.585272 -0.319888 15 1 0 1.289363 1.054533 -1.296863 16 1 0 2.090899 1.174561 0.373720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3319705 3.8841611 2.4509578 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 142.1110978113 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000217 0.000290 0.009379 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112653184980 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.000771814 -0.016046789 -0.001247558 2 1 -0.000371413 -0.001731232 0.000391296 3 6 0.000232805 -0.001224990 -0.001117933 4 1 0.000033752 0.000514534 0.000162754 5 1 -0.000166508 -0.000423112 0.001481404 6 6 0.005987132 0.006952120 0.005177621 7 1 0.001160822 0.001362358 0.001812471 8 6 -0.004938251 0.009631888 -0.004703049 9 1 -0.001573234 0.000016278 -0.000646253 10 1 -0.001223891 0.001731104 -0.000425271 11 6 -0.001314179 0.000140828 -0.002231975 12 1 0.000844721 0.000255137 -0.000552433 13 1 0.000373063 0.000085059 -0.000278835 14 6 0.001273996 -0.001122090 0.002650112 15 1 0.000361713 -0.000062889 -0.000581540 16 1 0.000091288 -0.000078204 0.000109188 ------------------------------------------------------------------- Cartesian Forces: Max 0.016046789 RMS 0.003388707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017240979 RMS 0.002490778 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07849 0.00018 0.01730 0.02100 0.02308 Eigenvalues --- 0.02608 0.04189 0.04683 0.04852 0.05122 Eigenvalues --- 0.05410 0.05755 0.06400 0.07366 0.07649 Eigenvalues --- 0.07975 0.08184 0.08321 0.08688 0.08834 Eigenvalues --- 0.09038 0.09880 0.11296 0.15730 0.15826 Eigenvalues --- 0.19536 0.20165 0.20454 0.33459 0.33502 Eigenvalues --- 0.33591 0.33607 0.33650 0.33668 0.33713 Eigenvalues --- 0.33725 0.33812 0.33837 0.42631 0.46776 Eigenvalues --- 0.47180 0.49046 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 -0.53274 -0.49888 0.32765 0.20256 0.17629 A27 D5 D20 A20 D23 1 0.15626 -0.15606 0.15181 0.15130 0.14625 RFO step: Lambda0=2.632006758D-05 Lambda=-2.96526765D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08013656 RMS(Int)= 0.00328443 Iteration 2 RMS(Cart)= 0.00413585 RMS(Int)= 0.00126273 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00126273 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08349 -0.00096 0.00000 -0.00411 -0.00411 2.07938 R2 2.61089 0.00088 0.00000 0.00471 0.00436 2.61525 R3 2.66538 -0.01724 0.00000 -0.04906 -0.04837 2.61701 R4 2.07620 0.00050 0.00000 0.00170 0.00170 2.07790 R5 2.07678 0.00142 0.00000 0.00727 0.00727 2.08404 R6 3.95672 0.00010 0.00000 0.03172 0.03180 3.98852 R7 2.08699 -0.00253 0.00000 -0.01050 -0.01050 2.07649 R8 2.62846 -0.01264 0.00000 -0.04348 -0.04242 2.58604 R9 2.08247 -0.00100 0.00000 -0.00510 -0.00510 2.07737 R10 2.07909 -0.00175 0.00000 -0.00727 -0.00727 2.07181 R11 4.02753 0.00016 0.00000 0.00091 0.00038 4.02791 R12 2.07811 -0.00014 0.00000 -0.00072 -0.00072 2.07739 R13 2.07773 0.00014 0.00000 0.00153 0.00153 2.07926 R14 2.61718 -0.00321 0.00000 -0.00819 -0.00888 2.60830 R15 2.07676 0.00042 0.00000 0.00189 0.00189 2.07865 R16 2.08076 0.00007 0.00000 0.00056 0.00056 2.08131 A1 2.07909 0.00172 0.00000 0.02201 0.02295 2.10204 A2 2.07147 -0.00121 0.00000 -0.00993 -0.00918 2.06229 A3 2.11672 -0.00037 0.00000 -0.00927 -0.01117 2.10556 A4 2.08985 0.00057 0.00000 0.01422 0.01513 2.10498 A5 2.11884 -0.00088 0.00000 -0.01139 -0.01208 2.10676 A6 1.71484 0.00109 0.00000 0.01414 0.01288 1.72772 A7 2.00434 -0.00001 0.00000 -0.00350 -0.00360 2.00074 A8 1.77950 -0.00111 0.00000 -0.00802 -0.00707 1.77243 A9 1.56685 0.00067 0.00000 -0.00720 -0.00736 1.55949 A10 2.06408 -0.00049 0.00000 0.00435 0.00442 2.06851 A11 2.12041 0.00062 0.00000 -0.01286 -0.01327 2.10714 A12 2.08489 0.00000 0.00000 0.00920 0.00939 2.09428 A13 2.11511 0.00009 0.00000 0.00269 0.00322 2.11832 A14 2.10502 -0.00157 0.00000 -0.01600 -0.01597 2.08905 A15 1.74278 0.00325 0.00000 -0.01520 -0.01885 1.72393 A16 1.99929 0.00072 0.00000 0.00791 0.00761 2.00690 A17 1.51957 0.00032 0.00000 0.03755 0.03806 1.55764 A18 1.77755 -0.00155 0.00000 -0.00357 -0.00171 1.77584 A19 1.59212 0.00169 0.00000 -0.01969 -0.01656 1.57556 A20 1.53591 0.00138 0.00000 0.04383 0.04526 1.58118 A21 1.93631 -0.00289 0.00000 -0.02034 -0.02604 1.91027 A22 2.01565 -0.00004 0.00000 -0.00273 -0.00278 2.01288 A23 2.09524 -0.00037 0.00000 0.00152 0.00117 2.09641 A24 2.09537 0.00042 0.00000 0.00020 0.00111 2.09649 A25 1.90325 -0.00241 0.00000 0.01042 0.00524 1.90849 A26 1.63335 0.00128 0.00000 -0.03793 -0.03489 1.59846 A27 1.55479 0.00102 0.00000 0.02246 0.02342 1.57820 A28 2.09464 -0.00050 0.00000 -0.00335 -0.00367 2.09097 A29 2.09149 0.00065 0.00000 0.00458 0.00537 2.09686 A30 2.00931 -0.00003 0.00000 0.00107 0.00107 2.01038 D1 0.00988 0.00032 0.00000 -0.00217 -0.00225 0.00763 D2 2.73757 -0.00056 0.00000 -0.00476 -0.00454 2.73303 D3 -1.89085 0.00074 0.00000 -0.00672 -0.00775 -1.89860 D4 2.95833 0.00105 0.00000 0.01373 0.01320 2.97153 D5 -0.59717 0.00017 0.00000 0.01114 0.01091 -0.58626 D6 1.05760 0.00147 0.00000 0.00917 0.00770 1.06530 D7 0.01401 0.00018 0.00000 -0.00042 -0.00047 0.01353 D8 2.97687 0.00102 0.00000 0.00503 0.00404 2.98090 D9 -2.93526 -0.00087 0.00000 -0.01969 -0.01907 -2.95432 D10 0.02760 -0.00002 0.00000 -0.01424 -0.01455 0.01304 D11 -1.05920 0.00130 0.00000 0.12450 0.12590 -0.93330 D12 1.09618 0.00061 0.00000 0.10670 0.10783 1.20401 D13 3.10535 0.00066 0.00000 0.10872 0.10945 -3.06838 D14 3.07908 0.00066 0.00000 0.10690 0.10746 -3.09665 D15 -1.04873 -0.00004 0.00000 0.08910 0.08940 -0.95933 D16 0.96045 0.00001 0.00000 0.09112 0.09101 1.05146 D17 1.06537 0.00062 0.00000 0.11294 0.11344 1.17881 D18 -3.06244 -0.00008 0.00000 0.09514 0.09538 -2.96705 D19 -1.05326 -0.00002 0.00000 0.09716 0.09700 -0.95626 D20 0.61003 0.00055 0.00000 -0.02742 -0.02715 0.58288 D21 -2.92805 -0.00155 0.00000 -0.04179 -0.04045 -2.96850 D22 -1.00517 -0.00184 0.00000 -0.06317 -0.06133 -1.06651 D23 -2.71238 0.00136 0.00000 -0.02242 -0.02312 -2.73550 D24 0.03272 -0.00075 0.00000 -0.03679 -0.03642 -0.00369 D25 1.95560 -0.00103 0.00000 -0.05817 -0.05730 1.89830 D26 2.88084 0.00065 0.00000 0.16697 0.16767 3.04851 D27 -1.38712 0.00056 0.00000 0.16511 0.16541 -1.22172 D28 0.73433 0.00106 0.00000 0.18012 0.18030 0.91463 D29 0.76627 0.00035 0.00000 0.15846 0.15901 0.92528 D30 2.78150 0.00027 0.00000 0.15660 0.15675 2.93824 D31 -1.38024 0.00076 0.00000 0.17161 0.17164 -1.20860 D32 -1.23175 -0.00039 0.00000 0.14273 0.14313 -1.08862 D33 0.78348 -0.00047 0.00000 0.14087 0.14086 0.92434 D34 2.90493 0.00002 0.00000 0.15588 0.15576 3.06068 D35 0.18823 -0.00024 0.00000 -0.17439 -0.17245 0.01578 D36 -1.66202 0.00008 0.00000 -0.13181 -0.13013 -1.79215 D37 1.93846 -0.00024 0.00000 -0.13775 -0.13728 1.80119 D38 -1.63294 -0.00019 0.00000 -0.13594 -0.13434 -1.76728 D39 2.80000 0.00014 0.00000 -0.09336 -0.09202 2.70798 D40 0.11730 -0.00018 0.00000 -0.09930 -0.09917 0.01813 D41 1.93829 -0.00020 0.00000 -0.13260 -0.13236 1.80593 D42 0.08805 0.00013 0.00000 -0.09002 -0.09004 -0.00200 D43 -2.59466 -0.00019 0.00000 -0.09596 -0.09719 -2.69185 Item Value Threshold Converged? Maximum Force 0.017241 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.278211 0.001800 NO RMS Displacement 0.080655 0.001200 NO Predicted change in Energy=-2.178395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243877 0.695543 -0.289065 2 1 0 -1.826450 1.217950 -1.062689 3 6 0 -0.369560 1.396455 0.523063 4 1 0 -0.251018 2.483859 0.410957 5 1 0 -0.079749 1.001913 1.511282 6 6 0 -1.249910 -0.689304 -0.290061 7 1 0 -1.823785 -1.210850 -1.068580 8 6 0 -0.402787 -1.392876 0.522395 9 1 0 -0.113241 -1.013695 1.512769 10 1 0 -0.303232 -2.477172 0.394382 11 6 0 1.452808 -0.691606 -0.257466 12 1 0 1.995124 -1.238005 0.527278 13 1 0 1.285160 -1.250596 -1.190244 14 6 0 1.454740 0.688605 -0.267924 15 1 0 1.290023 1.228418 -1.212074 16 1 0 2.013568 1.246696 0.499729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100362 0.000000 3 C 1.383929 2.160788 0.000000 4 H 2.161914 2.501229 1.099577 0.000000 5 H 2.165711 3.118167 1.102828 1.853703 0.000000 6 C 1.384860 2.137047 2.405531 3.399732 2.733922 7 H 2.139690 2.428809 3.383214 4.279428 3.820166 8 C 2.393197 3.369825 2.789529 3.881305 2.610989 9 H 2.728816 3.814225 2.618022 3.669586 2.015887 10 H 3.379058 4.254078 3.876331 4.961334 3.660798 11 C 3.032703 3.879217 2.879279 3.665159 2.888806 12 H 3.859553 4.812914 3.540075 4.348673 3.207896 13 H 3.315962 3.973928 3.560955 4.343943 3.772932 14 C 2.698708 3.417319 2.110636 2.567767 2.370314 15 H 2.748918 3.120070 2.406897 2.566159 3.056836 16 H 3.396603 4.145808 2.387943 2.582016 2.337763 6 7 8 9 10 6 C 0.000000 7 H 1.098834 0.000000 8 C 1.368472 2.140928 0.000000 9 H 2.155793 3.102933 1.099298 0.000000 10 H 2.135681 2.460876 1.096356 1.851662 0.000000 11 C 2.702916 3.415200 2.131477 2.385369 2.587823 12 H 3.391071 4.139030 2.402912 2.338100 2.614505 13 H 2.748082 3.111579 2.408846 3.052528 2.557052 14 C 3.035499 3.872688 2.899581 2.920147 3.681203 15 H 3.313461 3.958083 3.570038 3.797498 4.341723 16 H 3.875843 4.819172 3.578635 3.264803 4.387010 11 12 13 14 15 11 C 0.000000 12 H 1.099310 0.000000 13 H 1.100296 1.858518 0.000000 14 C 1.380251 2.153181 2.154050 0.000000 15 H 2.150410 3.099315 2.479115 1.099976 0.000000 16 H 2.155182 2.484923 3.102106 1.101384 1.858526 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 -1.192347 0.778217 -0.296406 2 1 0 -1.732596 1.339339 -1.073625 3 6 0 -0.277914 1.417668 0.522235 4 1 0 -0.084748 2.494493 0.411759 5 1 0 -0.022505 1.004013 1.512127 6 6 0 -1.292763 -0.602996 -0.298479 7 1 0 -1.895467 -1.083990 -1.081313 8 6 0 -0.501205 -1.362908 0.519253 9 1 0 -0.193332 -1.004623 1.511877 10 1 0 -0.474916 -2.451433 0.391116 11 6 0 1.403221 -0.789554 -0.247313 12 1 0 1.901594 -1.371871 0.540730 13 1 0 1.204303 -1.335556 -1.181640 14 6 0 1.499309 0.587317 -0.256726 15 1 0 1.378299 1.137365 -1.201581 16 1 0 2.089566 1.105800 0.515166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4325721 3.8634073 2.4865052 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 142.5362112051 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003944 0.004400 -0.003605 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112393758964 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0052 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 -0.000038799 0.017652384 0.000323283 2 1 -0.000007549 0.002163401 -0.000206245 3 6 -0.000979123 0.001968583 -0.000153534 4 1 -0.000467213 -0.000848368 -0.000546033 5 1 -0.000027860 0.001526128 -0.000669920 6 6 -0.008635874 -0.006171471 -0.007375929 7 1 -0.001757285 -0.001667583 -0.001797924 8 6 0.008625797 -0.011313397 0.008097641 9 1 0.001239033 -0.000718353 0.001165800 10 1 0.001320203 -0.002352461 0.000479166 11 6 0.000324126 -0.002299763 -0.000121366 12 1 -0.000022387 -0.000395061 0.000356812 13 1 -0.000019167 0.000150136 0.000533423 14 6 0.001108538 0.002316970 0.000018051 15 1 -0.000134416 0.000357086 0.000185480 16 1 -0.000528025 -0.000368232 -0.000288706 ------------------------------------------------------------------- Cartesian Forces: Max 0.017652384 RMS 0.004066224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019480909 RMS 0.003093648 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08016 -0.00464 0.00296 0.02088 0.02302 Eigenvalues --- 0.02588 0.04180 0.04613 0.05079 0.05184 Eigenvalues --- 0.05486 0.05620 0.06326 0.07394 0.07687 Eigenvalues --- 0.07918 0.08228 0.08268 0.08603 0.08800 Eigenvalues --- 0.08941 0.09829 0.11262 0.15787 0.15848 Eigenvalues --- 0.19401 0.20181 0.20501 0.33468 0.33515 Eigenvalues --- 0.33606 0.33609 0.33650 0.33668 0.33715 Eigenvalues --- 0.33725 0.33830 0.33848 0.43527 0.46767 Eigenvalues --- 0.47956 0.54369 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 -0.52451 -0.50880 0.32577 0.19718 0.18368 D20 D5 D23 A20 A27 1 0.16124 -0.16072 0.15663 0.15372 0.15339 RFO step: Lambda0=3.809038214D-05 Lambda=-4.91529369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08789794 RMS(Int)= 0.00453951 Iteration 2 RMS(Cart)= 0.00567973 RMS(Int)= 0.00114815 Iteration 3 RMS(Cart)= 0.00001697 RMS(Int)= 0.00114804 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07938 0.00118 0.00000 -0.00089 -0.00089 2.07849 R2 2.61525 -0.00028 0.00000 0.01287 0.01348 2.62872 R3 2.61701 0.01948 0.00000 0.07663 0.07639 2.69339 R4 2.07790 -0.00083 0.00000 -0.01036 -0.01036 2.06754 R5 2.08404 -0.00115 0.00000 0.00307 0.00307 2.08711 R6 3.98852 0.00175 0.00000 -0.07605 -0.07543 3.91309 R7 2.07649 0.00298 0.00000 0.01239 0.01239 2.08889 R8 2.58604 0.01793 0.00000 0.08197 0.08115 2.66719 R9 2.07737 0.00113 0.00000 0.00196 0.00196 2.07933 R10 2.07181 0.00239 0.00000 0.01123 0.01123 2.08304 R11 4.02791 0.00051 0.00000 0.00322 0.00278 4.03069 R12 2.07739 0.00044 0.00000 -0.00183 -0.00183 2.07556 R13 2.07926 -0.00053 0.00000 -0.00177 -0.00177 2.07749 R14 2.60830 0.00530 0.00000 0.03001 0.03021 2.63851 R15 2.07865 0.00004 0.00000 0.00353 0.00353 2.08219 R16 2.08131 -0.00066 0.00000 -0.00106 -0.00106 2.08025 A1 2.10204 -0.00202 0.00000 0.01309 0.01376 2.11581 A2 2.06229 0.00140 0.00000 0.02718 0.02771 2.09000 A3 2.10556 0.00046 0.00000 -0.04269 -0.04418 2.06138 A4 2.10498 -0.00097 0.00000 0.04676 0.04656 2.15154 A5 2.10676 0.00117 0.00000 -0.04751 -0.04733 2.05944 A6 1.72772 -0.00069 0.00000 -0.02265 -0.02409 1.70363 A7 2.00074 -0.00016 0.00000 -0.02337 -0.02476 1.97599 A8 1.77243 0.00159 0.00000 0.03795 0.03887 1.81130 A9 1.55949 -0.00085 0.00000 0.04091 0.04031 1.59980 A10 2.06851 0.00027 0.00000 0.00362 0.00457 2.07308 A11 2.10714 -0.00032 0.00000 -0.01225 -0.01520 2.09194 A12 2.09428 -0.00012 0.00000 0.00327 0.00449 2.09877 A13 2.11832 -0.00010 0.00000 -0.01580 -0.01544 2.10288 A14 2.08905 0.00176 0.00000 0.04237 0.04311 2.13216 A15 1.72393 -0.00329 0.00000 -0.09605 -0.09891 1.62501 A16 2.00690 -0.00100 0.00000 -0.01526 -0.01640 1.99050 A17 1.55764 -0.00012 0.00000 0.04694 0.04631 1.60394 A18 1.77584 0.00173 0.00000 0.02177 0.02524 1.80108 A19 1.57556 -0.00200 0.00000 -0.02977 -0.02761 1.54795 A20 1.58118 -0.00038 0.00000 0.02714 0.02842 1.60960 A21 1.91027 0.00262 0.00000 -0.02238 -0.02601 1.88426 A22 2.01288 0.00002 0.00000 0.00548 0.00552 2.01840 A23 2.09641 0.00072 0.00000 0.05238 0.05267 2.14908 A24 2.09649 -0.00091 0.00000 -0.04673 -0.04689 2.04960 A25 1.90849 0.00340 0.00000 0.02257 0.01862 1.92711 A26 1.59846 -0.00230 0.00000 -0.00738 -0.00612 1.59233 A27 1.57820 -0.00076 0.00000 0.06566 0.06503 1.64323 A28 2.09097 0.00021 0.00000 -0.05888 -0.05873 2.03224 A29 2.09686 -0.00053 0.00000 0.03713 0.03458 2.13143 A30 2.01038 0.00008 0.00000 -0.01354 -0.01445 1.99592 D1 0.00763 -0.00034 0.00000 0.09207 0.09198 0.09961 D2 2.73303 -0.00025 0.00000 0.01898 0.01930 2.75233 D3 -1.89860 -0.00144 0.00000 0.04370 0.04290 -1.85570 D4 2.97153 -0.00122 0.00000 0.07882 0.07788 3.04941 D5 -0.58626 -0.00114 0.00000 0.00574 0.00519 -0.58106 D6 1.06530 -0.00233 0.00000 0.03046 0.02880 1.09409 D7 0.01353 -0.00042 0.00000 0.05131 0.05145 0.06498 D8 2.98090 -0.00152 0.00000 0.01678 0.01595 2.99686 D9 -2.95432 0.00079 0.00000 0.06546 0.06659 -2.88774 D10 0.01304 -0.00032 0.00000 0.03092 0.03109 0.04413 D11 -0.93330 -0.00077 0.00000 0.01487 0.01535 -0.91795 D12 1.20401 -0.00067 0.00000 -0.04675 -0.04685 1.15716 D13 -3.06838 -0.00066 0.00000 -0.05822 -0.05871 -3.12709 D14 -3.09665 -0.00001 0.00000 -0.03974 -0.03897 -3.13562 D15 -0.95933 0.00010 0.00000 -0.10136 -0.10118 -1.06051 D16 1.05146 0.00010 0.00000 -0.11283 -0.11304 0.93843 D17 1.17881 0.00021 0.00000 -0.02797 -0.02797 1.15085 D18 -2.96705 0.00031 0.00000 -0.08959 -0.09017 -3.05723 D19 -0.95626 0.00032 0.00000 -0.10106 -0.10203 -1.05829 D20 0.58288 0.00013 0.00000 -0.09727 -0.09661 0.48627 D21 -2.96850 0.00179 0.00000 -0.06842 -0.06640 -3.03491 D22 -1.06651 0.00235 0.00000 -0.08996 -0.08854 -1.15505 D23 -2.73550 -0.00095 0.00000 -0.13232 -0.13267 -2.86816 D24 -0.00369 0.00071 0.00000 -0.10346 -0.10246 -0.10615 D25 1.89830 0.00127 0.00000 -0.12500 -0.12460 1.77370 D26 3.04851 -0.00094 0.00000 0.18494 0.18441 -3.05027 D27 -1.22172 -0.00095 0.00000 0.19030 0.18935 -1.03237 D28 0.91463 -0.00147 0.00000 0.14576 0.14424 1.05887 D29 0.92528 -0.00055 0.00000 0.20051 0.20147 1.12675 D30 2.93824 -0.00056 0.00000 0.20586 0.20641 -3.13853 D31 -1.20860 -0.00109 0.00000 0.16132 0.16130 -1.04730 D32 -1.08862 0.00036 0.00000 0.20380 0.20391 -0.88471 D33 0.92434 0.00035 0.00000 0.20915 0.20885 1.13318 D34 3.06068 -0.00018 0.00000 0.16461 0.16374 -3.05876 D35 0.01578 -0.00146 0.00000 -0.10816 -0.10971 -0.09393 D36 -1.79215 -0.00097 0.00000 -0.08469 -0.08491 -1.87706 D37 1.80119 -0.00039 0.00000 0.00737 0.00654 1.80773 D38 -1.76728 -0.00105 0.00000 -0.08131 -0.08138 -1.84866 D39 2.70798 -0.00056 0.00000 -0.05784 -0.05658 2.65140 D40 0.01813 0.00002 0.00000 0.03422 0.03487 0.05300 D41 1.80593 -0.00062 0.00000 -0.11208 -0.11319 1.69274 D42 -0.00200 -0.00013 0.00000 -0.08861 -0.08839 -0.09039 D43 -2.69185 0.00046 0.00000 0.00346 0.00307 -2.68878 Item Value Threshold Converged? Maximum Force 0.019481 0.000450 NO RMS Force 0.003094 0.000300 NO Maximum Displacement 0.383061 0.001800 NO RMS Displacement 0.090056 0.001200 NO Predicted change in Energy=-2.918306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219724 0.718031 -0.340007 2 1 0 -1.749892 1.245980 -1.146204 3 6 0 -0.369176 1.395054 0.527896 4 1 0 -0.247618 2.482361 0.522693 5 1 0 -0.162054 0.938520 1.512017 6 6 0 -1.208224 -0.707002 -0.315935 7 1 0 -1.683712 -1.257161 -1.148477 8 6 0 -0.388303 -1.387585 0.609609 9 1 0 -0.123087 -0.920066 1.569724 10 1 0 -0.274029 -2.483872 0.597089 11 6 0 1.412397 -0.699922 -0.303666 12 1 0 1.977767 -1.335659 0.390988 13 1 0 1.151166 -1.162099 -1.266341 14 6 0 1.421414 0.694889 -0.241155 15 1 0 1.250697 1.229576 -1.189327 16 1 0 2.040192 1.244288 0.484850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099892 0.000000 3 C 1.391060 2.175134 0.000000 4 H 2.191370 2.563334 1.094094 0.000000 5 H 2.144126 3.111575 1.104453 1.835627 0.000000 6 C 1.425283 2.190181 2.415511 3.434837 2.672756 7 H 2.184099 2.504017 3.401834 4.340415 3.770237 8 C 2.454923 3.445645 2.783904 3.873478 2.505253 9 H 2.744640 3.835950 2.550637 3.562063 1.859891 10 H 3.467660 4.373676 3.880709 4.966860 3.544347 11 C 2.989978 3.807424 2.873051 3.683130 2.908624 12 H 3.869876 4.787824 3.603286 4.421194 3.317744 13 H 3.164506 3.772190 3.474155 4.294104 3.722421 14 C 2.643088 3.343651 2.070720 2.562067 2.374940 15 H 2.661954 3.000944 2.366479 2.597196 3.062325 16 H 3.403584 4.126145 2.414464 2.601601 2.449173 6 7 8 9 10 6 C 0.000000 7 H 1.105390 0.000000 8 C 1.411416 2.187684 0.000000 9 H 2.186007 3.152427 1.100333 0.000000 10 H 2.205357 2.557152 1.102298 1.847779 0.000000 11 C 2.620659 3.257317 2.132949 2.432234 2.614932 12 H 3.323475 3.972725 2.376716 2.444528 2.536031 13 H 2.584009 2.838919 2.437211 3.118583 2.692700 14 C 2.980921 3.778299 2.887139 2.876255 3.698878 15 H 3.249529 3.846594 3.573797 3.757740 4.393833 16 H 3.873112 4.774145 3.583281 3.246714 4.389463 11 12 13 14 15 11 C 0.000000 12 H 1.098339 0.000000 13 H 1.099360 1.860142 0.000000 14 C 1.396240 2.198240 2.138328 0.000000 15 H 2.129204 3.099429 2.394984 1.101846 0.000000 16 H 2.189940 2.582408 3.106081 1.100822 1.851051 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 -1.190054 0.766915 -0.339828 2 1 0 -1.691857 1.326139 -1.143087 3 6 0 -0.323656 1.398748 0.546281 4 1 0 -0.161453 2.480681 0.558553 5 1 0 -0.143797 0.920414 1.525395 6 6 0 -1.232128 -0.657744 -0.337017 7 1 0 -1.719362 -1.177420 -1.182255 8 6 0 -0.447717 -1.382106 0.586073 9 1 0 -0.174989 -0.938969 1.555600 10 1 0 -0.374421 -2.481611 0.558218 11 6 0 1.386662 -0.749288 -0.299402 12 1 0 1.920743 -1.415903 0.391055 13 1 0 1.118142 -1.187200 -1.271370 14 6 0 1.447225 0.643137 -0.215899 15 1 0 1.306301 1.197668 -1.157548 16 1 0 2.078697 1.158230 0.524189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3017253 3.9543700 2.5508018 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 142.5273833803 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.004232 0.002340 -0.015704 Ang= -1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117905361894 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0055 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 0.003698750 -0.031194888 0.002984414 2 1 0.000283798 -0.001686016 0.001635595 3 6 0.001086343 -0.008104988 0.000384299 4 1 -0.000399869 0.001797583 -0.005047177 5 1 0.001745506 0.004570779 0.001378394 6 6 0.011255154 0.014766553 0.014518443 7 1 -0.000253331 0.002060720 0.006143685 8 6 -0.009371083 0.015417565 -0.025697866 9 1 -0.000932137 -0.003144606 0.000292172 10 1 -0.001857128 0.004580435 -0.003796177 11 6 -0.007772030 0.003983815 0.007670160 12 1 0.001726502 0.003423845 0.000055853 13 1 0.001729884 -0.002575972 -0.000240656 14 6 -0.000024377 -0.002987418 -0.001581977 15 1 0.000975315 0.002555630 -0.000117906 16 1 -0.001891298 -0.003463034 0.001418745 ------------------------------------------------------------------- Cartesian Forces: Max 0.031194888 RMS 0.007842443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030308532 RMS 0.005064619 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08135 -0.00087 0.01432 0.02102 0.02315 Eigenvalues --- 0.02642 0.04204 0.04761 0.05146 0.05299 Eigenvalues --- 0.05551 0.05672 0.06274 0.07343 0.07558 Eigenvalues --- 0.07943 0.08009 0.08259 0.08608 0.08842 Eigenvalues --- 0.08972 0.09664 0.11385 0.15666 0.15788 Eigenvalues --- 0.19050 0.20108 0.20653 0.33473 0.33520 Eigenvalues --- 0.33609 0.33609 0.33650 0.33676 0.33715 Eigenvalues --- 0.33726 0.33831 0.33868 0.43260 0.46751 Eigenvalues --- 0.48012 0.56938 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 0.53011 0.50819 -0.31898 -0.19651 -0.16866 A20 A27 D5 D20 D23 1 -0.16030 -0.15943 0.15921 -0.14880 -0.13863 RFO step: Lambda0=4.554058939D-04 Lambda=-9.41791312D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09586728 RMS(Int)= 0.01300091 Iteration 2 RMS(Cart)= 0.01196746 RMS(Int)= 0.00184521 Iteration 3 RMS(Cart)= 0.00013825 RMS(Int)= 0.00183996 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00183996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07849 -0.00214 0.00000 0.00199 0.00199 2.08049 R2 2.62872 -0.00209 0.00000 -0.01083 -0.00999 2.61873 R3 2.69339 -0.03031 0.00000 -0.03840 -0.03767 2.65572 R4 2.06754 0.00177 0.00000 0.00658 0.00658 2.07411 R5 2.08711 -0.00033 0.00000 -0.00393 -0.00393 2.08319 R6 3.91309 -0.00477 0.00000 0.04104 0.04182 3.95491 R7 2.08889 -0.00554 0.00000 -0.00489 -0.00489 2.08400 R8 2.66719 -0.02834 0.00000 -0.04036 -0.04043 2.62676 R9 2.07933 -0.00131 0.00000 0.00011 0.00011 2.07944 R10 2.08304 -0.00470 0.00000 -0.00503 -0.00503 2.07801 R11 4.03069 -0.00543 0.00000 0.01302 0.01175 4.04244 R12 2.07556 -0.00106 0.00000 0.00160 0.00160 2.07716 R13 2.07749 0.00088 0.00000 0.00029 0.00029 2.07778 R14 2.63851 -0.00819 0.00000 -0.01644 -0.01715 2.62136 R15 2.08219 0.00119 0.00000 -0.00258 -0.00258 2.07961 R16 2.08025 -0.00186 0.00000 0.00052 0.00052 2.08077 A1 2.11581 -0.00053 0.00000 -0.01758 -0.01667 2.09914 A2 2.09000 -0.00231 0.00000 -0.01566 -0.01488 2.07512 A3 2.06138 0.00298 0.00000 0.03479 0.03286 2.09424 A4 2.15154 -0.00005 0.00000 -0.03790 -0.03750 2.11403 A5 2.05944 -0.00004 0.00000 0.03675 0.03644 2.09587 A6 1.70363 0.00223 0.00000 0.00966 0.00761 1.71124 A7 1.97599 0.00001 0.00000 0.01842 0.01800 1.99399 A8 1.81130 -0.00218 0.00000 -0.02401 -0.02281 1.78849 A9 1.59980 0.00004 0.00000 -0.01832 -0.01869 1.58111 A10 2.07308 0.00002 0.00000 -0.00709 -0.00622 2.06686 A11 2.09194 0.00065 0.00000 0.02200 0.01911 2.11106 A12 2.09877 -0.00052 0.00000 -0.00842 -0.00721 2.09156 A13 2.10288 -0.00031 0.00000 0.01514 0.01590 2.11878 A14 2.13216 -0.00186 0.00000 -0.03124 -0.03024 2.10192 A15 1.62501 0.00751 0.00000 0.08856 0.08282 1.70784 A16 1.99050 0.00103 0.00000 0.00837 0.00710 1.99761 A17 1.60394 -0.00236 0.00000 -0.04903 -0.04899 1.55496 A18 1.80108 -0.00239 0.00000 -0.02178 -0.01733 1.78376 A19 1.54795 0.00402 0.00000 0.02969 0.03439 1.58234 A20 1.60960 -0.00124 0.00000 -0.04790 -0.04480 1.56480 A21 1.88426 -0.00169 0.00000 0.04014 0.03175 1.91601 A22 2.01840 0.00004 0.00000 -0.00352 -0.00357 2.01483 A23 2.14908 -0.00068 0.00000 -0.04385 -0.04379 2.10528 A24 2.04960 0.00023 0.00000 0.03696 0.03754 2.08714 A25 1.92711 -0.00484 0.00000 -0.01012 -0.01758 1.90953 A26 1.59233 0.00387 0.00000 0.02767 0.03021 1.62254 A27 1.64323 -0.00026 0.00000 -0.05871 -0.05730 1.58593 A28 2.03224 -0.00153 0.00000 0.03910 0.03930 2.07154 A29 2.13143 0.00236 0.00000 -0.02388 -0.02461 2.10682 A30 1.99592 -0.00001 0.00000 0.00939 0.00932 2.00525 D1 0.09961 -0.00063 0.00000 -0.06091 -0.06085 0.03876 D2 2.75233 -0.00083 0.00000 -0.01362 -0.01316 2.73917 D3 -1.85570 0.00044 0.00000 -0.02239 -0.02344 -1.87914 D4 3.04941 0.00002 0.00000 -0.05330 -0.05437 2.99504 D5 -0.58106 -0.00018 0.00000 -0.00602 -0.00667 -0.58773 D6 1.09409 0.00108 0.00000 -0.01478 -0.01696 1.07714 D7 0.06498 -0.00023 0.00000 -0.03366 -0.03332 0.03166 D8 2.99686 0.00049 0.00000 -0.00005 -0.00106 2.99580 D9 -2.88774 -0.00106 0.00000 -0.04082 -0.03941 -2.92715 D10 0.04413 -0.00034 0.00000 -0.00721 -0.00715 0.03698 D11 -0.91795 0.00388 0.00000 -0.10349 -0.10223 -1.02019 D12 1.15716 0.00279 0.00000 -0.05105 -0.05039 1.10677 D13 -3.12709 0.00312 0.00000 -0.04247 -0.04254 3.11356 D14 -3.13562 0.00379 0.00000 -0.05772 -0.05694 3.09063 D15 -1.06051 0.00270 0.00000 -0.00528 -0.00510 -1.06560 D16 0.93843 0.00303 0.00000 0.00330 0.00276 0.94118 D17 1.15085 0.00408 0.00000 -0.06826 -0.06767 1.08318 D18 -3.05723 0.00299 0.00000 -0.01582 -0.01582 -3.07305 D19 -1.05829 0.00332 0.00000 -0.00724 -0.00797 -1.06626 D20 0.48627 0.00250 0.00000 0.08140 0.08203 0.56830 D21 -3.03491 -0.00090 0.00000 0.05882 0.06147 -2.97344 D22 -1.15505 0.00082 0.00000 0.08444 0.08707 -1.06798 D23 -2.86816 0.00330 0.00000 0.11575 0.11493 -2.75323 D24 -0.10615 -0.00010 0.00000 0.09317 0.09436 -0.01179 D25 1.77370 0.00162 0.00000 0.11878 0.11997 1.89367 D26 -3.05027 -0.00172 0.00000 -0.23633 -0.23635 2.99656 D27 -1.03237 -0.00154 0.00000 -0.23858 -0.23946 -1.27183 D28 1.05887 -0.00217 0.00000 -0.20851 -0.21011 0.84875 D29 1.12675 -0.00174 0.00000 -0.25373 -0.25227 0.87449 D30 -3.13853 -0.00157 0.00000 -0.25598 -0.25537 2.88928 D31 -1.04730 -0.00220 0.00000 -0.22591 -0.22603 -1.27332 D32 -0.88471 -0.00181 0.00000 -0.24573 -0.24522 -1.12994 D33 1.13318 -0.00163 0.00000 -0.24798 -0.24833 0.88485 D34 -3.05876 -0.00227 0.00000 -0.21791 -0.21898 3.00544 D35 -0.09393 0.00460 0.00000 0.19147 0.19073 0.09679 D36 -1.87706 0.00347 0.00000 0.14463 0.14488 -1.73218 D37 1.80773 0.00186 0.00000 0.09091 0.08984 1.89757 D38 -1.84866 0.00100 0.00000 0.14429 0.14553 -1.70313 D39 2.65140 -0.00013 0.00000 0.09744 0.09968 2.75107 D40 0.05300 -0.00173 0.00000 0.04372 0.04464 0.09764 D41 1.69274 0.00217 0.00000 0.17410 0.17297 1.86572 D42 -0.09039 0.00104 0.00000 0.12726 0.12713 0.03674 D43 -2.68878 -0.00056 0.00000 0.07353 0.07208 -2.61669 Item Value Threshold Converged? Maximum Force 0.030309 0.000450 NO RMS Force 0.005065 0.000300 NO Maximum Displacement 0.390882 0.001800 NO RMS Displacement 0.103301 0.001200 NO Predicted change in Energy=-6.003440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237888 0.722325 -0.287700 2 1 0 -1.808315 1.270396 -1.053412 3 6 0 -0.355855 1.396174 0.541943 4 1 0 -0.236014 2.485286 0.477593 5 1 0 -0.078868 0.967184 1.518917 6 6 0 -1.246538 -0.682808 -0.310611 7 1 0 -1.802077 -1.191233 -1.116253 8 6 0 -0.409801 -1.416619 0.522191 9 1 0 -0.131410 -1.050557 1.521869 10 1 0 -0.306296 -2.503390 0.390243 11 6 0 1.457814 -0.690364 -0.226545 12 1 0 1.995831 -1.198896 0.585947 13 1 0 1.314029 -1.283146 -1.141349 14 6 0 1.428852 0.694736 -0.296401 15 1 0 1.226335 1.170615 -1.267785 16 1 0 2.018017 1.305631 0.405103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100947 0.000000 3 C 1.385772 2.161162 0.000000 4 H 2.167362 2.508399 1.097574 0.000000 5 H 2.160358 3.114451 1.102376 1.847616 0.000000 6 C 1.405346 2.163875 2.417092 3.417492 2.726371 7 H 2.160211 2.462439 3.396446 4.302289 3.817372 8 C 2.432433 3.414442 2.813379 3.906028 2.604898 9 H 2.764406 3.851091 2.645207 3.688311 2.018426 10 H 3.425304 4.310646 3.902828 4.989936 3.656571 11 C 3.044049 3.898190 2.869427 3.667373 2.855782 12 H 3.861514 4.822492 3.502392 4.308837 3.141132 13 H 3.356026 4.034519 3.577812 4.384597 3.752487 14 C 2.666896 3.373974 2.092848 2.564550 2.375463 15 H 2.689596 3.043849 2.414398 2.629291 3.083933 16 H 3.379518 4.095037 2.379536 2.545093 2.398344 6 7 8 9 10 6 C 0.000000 7 H 1.102804 0.000000 8 C 1.390024 2.161881 0.000000 9 H 2.176403 3.125796 1.100390 0.000000 10 H 2.165588 2.495726 1.099634 1.849834 0.000000 11 C 2.705669 3.416041 2.139167 2.390046 2.603761 12 H 3.403399 4.161929 2.416306 2.328757 2.653261 13 H 2.758086 3.117562 2.399327 3.039098 2.541697 14 C 3.009243 3.829874 2.916943 2.964214 3.702733 15 H 3.235191 3.843510 3.546086 3.815657 4.312346 16 H 3.888889 4.810610 3.649473 3.379175 4.462207 11 12 13 14 15 11 C 0.000000 12 H 1.099187 0.000000 13 H 1.099514 1.858899 0.000000 14 C 1.387164 2.164682 2.153867 0.000000 15 H 2.144995 3.105322 2.458581 1.100482 0.000000 16 H 2.167211 2.511145 3.096592 1.101097 1.855679 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 -1.192382 0.793155 -0.287741 2 1 0 -1.726041 1.378716 -1.052209 3 6 0 -0.276278 1.408679 0.550260 4 1 0 -0.092447 2.489274 0.493785 5 1 0 -0.029566 0.957846 1.525511 6 6 0 -1.283342 -0.608869 -0.320173 7 1 0 -1.863927 -1.078576 -1.131637 8 6 0 -0.495049 -1.395911 0.511287 9 1 0 -0.200402 -1.053309 1.514614 10 1 0 -0.454854 -2.486005 0.372458 11 6 0 1.415481 -0.775689 -0.224400 12 1 0 1.918884 -1.320180 0.586973 13 1 0 1.241504 -1.353066 -1.143801 14 6 0 1.468157 0.609147 -0.285030 15 1 0 1.298511 1.102379 -1.254051 16 1 0 2.088816 1.179846 0.423137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3537274 3.8839451 2.4844335 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 142.2827854386 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000238 -0.002955 0.011550 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112447767902 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 0.001707339 -0.009201540 0.001068386 2 1 0.000146117 -0.000394948 0.000530792 3 6 -0.000256035 -0.002366780 -0.000431003 4 1 -0.000266963 0.000309896 -0.001825926 5 1 0.000724956 0.001372499 0.000146287 6 6 0.003691767 0.003604209 0.004872028 7 1 0.000135731 0.000401316 0.001735673 8 6 -0.002613424 0.005660190 -0.007612370 9 1 -0.000457303 -0.000310755 -0.000238333 10 1 -0.000226372 0.001307611 -0.000919635 11 6 -0.002785683 0.001153508 0.001360607 12 1 0.000399679 0.000651895 -0.000123726 13 1 0.000028038 -0.000346583 0.000234247 14 6 0.000716295 -0.001563637 0.000349350 15 1 0.000168051 0.000995815 0.000111458 16 1 -0.001112193 -0.001272696 0.000742166 ------------------------------------------------------------------- Cartesian Forces: Max 0.009201540 RMS 0.002387205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009373682 RMS 0.001605318 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08141 0.00105 0.01168 0.02093 0.02306 Eigenvalues --- 0.02599 0.04173 0.04669 0.05110 0.05189 Eigenvalues --- 0.05485 0.05597 0.06345 0.07395 0.07676 Eigenvalues --- 0.07902 0.08169 0.08319 0.08600 0.08812 Eigenvalues --- 0.08961 0.09790 0.11311 0.15770 0.15837 Eigenvalues --- 0.19392 0.20208 0.20491 0.33474 0.33521 Eigenvalues --- 0.33608 0.33611 0.33651 0.33677 0.33715 Eigenvalues --- 0.33726 0.33831 0.33875 0.43599 0.46794 Eigenvalues --- 0.47966 0.57918 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 0.53451 0.50224 -0.32875 -0.20723 -0.17406 A27 D5 A20 D37 D20 1 -0.15817 0.15540 -0.15023 -0.14689 -0.14568 RFO step: Lambda0=4.821015134D-05 Lambda=-1.54795225D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05476549 RMS(Int)= 0.00157634 Iteration 2 RMS(Cart)= 0.00187851 RMS(Int)= 0.00041095 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00041095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08049 -0.00064 0.00000 0.00217 0.00217 2.08266 R2 2.61873 -0.00152 0.00000 -0.00636 -0.00643 2.61230 R3 2.65572 -0.00916 0.00000 -0.01187 -0.01186 2.64386 R4 2.07411 0.00039 0.00000 0.00245 0.00245 2.07657 R5 2.08319 -0.00022 0.00000 -0.00303 -0.00303 2.08016 R6 3.95491 -0.00177 0.00000 0.04902 0.04878 4.00369 R7 2.08400 -0.00152 0.00000 -0.00092 -0.00092 2.08308 R8 2.62676 -0.00937 0.00000 -0.00834 -0.00825 2.61851 R9 2.07944 -0.00044 0.00000 0.00150 0.00150 2.08094 R10 2.07801 -0.00120 0.00000 -0.00084 -0.00084 2.07717 R11 4.04244 -0.00230 0.00000 -0.03306 -0.03283 4.00961 R12 2.07716 -0.00020 0.00000 0.00194 0.00194 2.07910 R13 2.07778 -0.00001 0.00000 0.00062 0.00062 2.07840 R14 2.62136 -0.00301 0.00000 -0.00526 -0.00527 2.61609 R15 2.07961 0.00030 0.00000 -0.00200 -0.00200 2.07761 R16 2.08077 -0.00083 0.00000 -0.00037 -0.00037 2.08041 A1 2.09914 -0.00025 0.00000 -0.01201 -0.01170 2.08743 A2 2.07512 -0.00054 0.00000 -0.01005 -0.00983 2.06529 A3 2.09424 0.00083 0.00000 0.02303 0.02241 2.11665 A4 2.11403 -0.00009 0.00000 -0.02239 -0.02214 2.09190 A5 2.09587 0.00001 0.00000 0.02095 0.02121 2.11708 A6 1.71124 0.00076 0.00000 0.02539 0.02393 1.73517 A7 1.99399 0.00012 0.00000 0.00843 0.00804 2.00203 A8 1.78849 -0.00060 0.00000 -0.01413 -0.01304 1.77545 A9 1.58111 -0.00030 0.00000 -0.02721 -0.02724 1.55387 A10 2.06686 0.00026 0.00000 -0.00293 -0.00277 2.06409 A11 2.11106 -0.00004 0.00000 0.00680 0.00636 2.11742 A12 2.09156 -0.00020 0.00000 -0.00345 -0.00323 2.08833 A13 2.11878 -0.00028 0.00000 -0.00326 -0.00335 2.11543 A14 2.10192 -0.00054 0.00000 -0.00726 -0.00722 2.09471 A15 1.70784 0.00258 0.00000 0.02776 0.02741 1.73525 A16 1.99761 0.00048 0.00000 0.00411 0.00403 2.00164 A17 1.55496 -0.00087 0.00000 -0.00364 -0.00376 1.55120 A18 1.78376 -0.00099 0.00000 -0.00855 -0.00806 1.77570 A19 1.58234 0.00109 0.00000 -0.01033 -0.00984 1.57250 A20 1.56480 -0.00007 0.00000 0.02063 0.02109 1.58589 A21 1.91601 -0.00099 0.00000 0.00880 0.00740 1.92341 A22 2.01483 0.00001 0.00000 -0.00319 -0.00322 2.01160 A23 2.10528 -0.00009 0.00000 -0.01231 -0.01220 2.09308 A24 2.08714 0.00009 0.00000 0.00759 0.00743 2.09457 A25 1.90953 -0.00135 0.00000 0.00960 0.00786 1.91739 A26 1.62254 0.00079 0.00000 -0.03347 -0.03277 1.58977 A27 1.58593 -0.00015 0.00000 -0.01110 -0.01026 1.57567 A28 2.07154 -0.00028 0.00000 0.02497 0.02511 2.09665 A29 2.10682 0.00063 0.00000 -0.01561 -0.01560 2.09123 A30 2.00525 0.00002 0.00000 0.00635 0.00581 2.01106 D1 0.03876 -0.00031 0.00000 -0.04818 -0.04844 -0.00968 D2 2.73917 -0.00017 0.00000 -0.02754 -0.02732 2.71185 D3 -1.87914 -0.00006 0.00000 -0.04021 -0.04054 -1.91968 D4 2.99504 -0.00009 0.00000 -0.04319 -0.04388 2.95116 D5 -0.58773 0.00005 0.00000 -0.02255 -0.02276 -0.61050 D6 1.07714 0.00016 0.00000 -0.03522 -0.03598 1.04116 D7 0.03166 -0.00012 0.00000 -0.03148 -0.03154 0.00013 D8 2.99580 -0.00001 0.00000 -0.02920 -0.02957 2.96623 D9 -2.92715 -0.00036 0.00000 -0.03613 -0.03579 -2.96294 D10 0.03698 -0.00026 0.00000 -0.03386 -0.03382 0.00317 D11 -1.02019 0.00127 0.00000 0.10525 0.10524 -0.91495 D12 1.10677 0.00094 0.00000 0.12036 0.12028 1.22705 D13 3.11356 0.00098 0.00000 0.12465 0.12475 -3.04488 D14 3.09063 0.00128 0.00000 0.12459 0.12467 -3.06789 D15 -1.06560 0.00095 0.00000 0.13970 0.13971 -0.92589 D16 0.94118 0.00100 0.00000 0.14398 0.14417 1.08536 D17 1.08318 0.00130 0.00000 0.12430 0.12407 1.20725 D18 -3.07305 0.00097 0.00000 0.13941 0.13911 -2.93394 D19 -1.06626 0.00102 0.00000 0.14369 0.14358 -0.92269 D20 0.56830 0.00070 0.00000 0.04327 0.04347 0.61177 D21 -2.97344 -0.00017 0.00000 0.02523 0.02561 -2.94783 D22 -1.06798 0.00018 0.00000 0.03093 0.03158 -1.03640 D23 -2.75323 0.00085 0.00000 0.04565 0.04553 -2.70770 D24 -0.01179 -0.00002 0.00000 0.02761 0.02767 0.01588 D25 1.89367 0.00033 0.00000 0.03331 0.03364 1.92731 D26 2.99656 -0.00038 0.00000 0.02201 0.02200 3.01857 D27 -1.27183 -0.00037 0.00000 0.01904 0.01890 -1.25293 D28 0.84875 -0.00051 0.00000 0.03777 0.03783 0.88658 D29 0.87449 -0.00014 0.00000 0.02402 0.02405 0.89853 D30 2.88928 -0.00013 0.00000 0.02105 0.02094 2.91022 D31 -1.27332 -0.00027 0.00000 0.03979 0.03987 -1.23345 D32 -1.12994 -0.00035 0.00000 0.02136 0.02140 -1.10854 D33 0.88485 -0.00034 0.00000 0.01839 0.01829 0.90314 D34 3.00544 -0.00049 0.00000 0.03712 0.03722 3.04266 D35 0.09679 0.00086 0.00000 -0.08115 -0.08138 0.01541 D36 -1.73218 0.00090 0.00000 -0.05840 -0.05830 -1.79048 D37 1.89757 0.00005 0.00000 -0.09638 -0.09674 1.80083 D38 -1.70313 0.00021 0.00000 -0.06790 -0.06783 -1.77096 D39 2.75107 0.00025 0.00000 -0.04515 -0.04475 2.70633 D40 0.09764 -0.00060 0.00000 -0.08313 -0.08319 0.01445 D41 1.86572 0.00017 0.00000 -0.04606 -0.04629 1.81943 D42 0.03674 0.00022 0.00000 -0.02331 -0.02320 0.01354 D43 -2.61669 -0.00064 0.00000 -0.06128 -0.06165 -2.67834 Item Value Threshold Converged? Maximum Force 0.009374 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.207295 0.001800 NO RMS Displacement 0.054609 0.001200 NO Predicted change in Energy=-9.276617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253540 0.708332 -0.281459 2 1 0 -1.842809 1.236659 -1.048431 3 6 0 -0.372279 1.418755 0.512027 4 1 0 -0.257703 2.502092 0.367898 5 1 0 -0.076791 1.053219 1.507400 6 6 0 -1.262795 -0.690708 -0.283969 7 1 0 -1.859382 -1.207375 -1.053541 8 6 0 -0.391883 -1.418179 0.511230 9 1 0 -0.096424 -1.059786 1.509662 10 1 0 -0.287359 -2.502324 0.363148 11 6 0 1.454431 -0.698828 -0.247493 12 1 0 1.993115 -1.241607 0.543503 13 1 0 1.306760 -1.257730 -1.183158 14 6 0 1.458880 0.685474 -0.261201 15 1 0 1.302277 1.228530 -1.204226 16 1 0 2.013318 1.238811 0.512365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102095 0.000000 3 C 1.382368 2.151894 0.000000 4 H 2.151960 2.473837 1.098872 0.000000 5 H 2.168803 3.112032 1.100771 1.852141 0.000000 6 C 1.399073 2.153036 2.424141 3.410148 2.767108 7 H 2.152461 2.444096 3.399858 4.283224 3.853094 8 C 2.427521 3.403806 2.837002 3.925184 2.683178 9 H 2.770068 3.855822 2.685989 3.743876 2.113097 10 H 3.414285 4.288587 3.924823 5.004506 3.741061 11 C 3.051944 3.906328 2.897912 3.681846 2.914440 12 H 3.876028 4.836359 3.560000 4.371761 3.237257 13 H 3.351656 4.019939 3.585582 4.357703 3.807073 14 C 2.712592 3.438704 2.118661 2.577309 2.370965 15 H 2.766642 3.148953 2.405379 2.554813 3.047209 16 H 3.403517 4.160025 2.392374 2.602746 2.322304 6 7 8 9 10 6 C 0.000000 7 H 1.102317 0.000000 8 C 1.385656 2.155574 0.000000 9 H 2.171118 3.114453 1.101185 0.000000 10 H 2.156893 2.480959 1.099193 1.852530 0.000000 11 C 2.717482 3.448142 2.121793 2.371294 2.580565 12 H 3.404284 4.170546 2.391744 2.309263 2.611991 13 H 2.780767 3.169194 2.404596 3.042924 2.545838 14 C 3.049903 3.901479 2.906430 2.932722 3.687983 15 H 3.333157 3.994049 3.580229 3.815487 4.347744 16 H 3.884598 4.840836 3.583935 3.275540 4.394482 11 12 13 14 15 11 C 0.000000 12 H 1.100211 0.000000 13 H 1.099840 1.858144 0.000000 14 C 1.384377 2.155596 2.156197 0.000000 15 H 2.157126 3.103770 2.486353 1.099423 0.000000 16 H 2.155036 2.480695 3.099474 1.100903 1.858056 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 -1.251309 0.711260 -0.282353 2 1 0 -1.838000 1.242644 -1.049189 3 6 0 -0.370014 1.417928 0.514442 4 1 0 -0.252840 2.501349 0.373062 5 1 0 -0.077182 1.049433 1.509509 6 6 0 -1.263565 -0.687747 -0.288154 7 1 0 -1.859815 -1.201330 -1.060048 8 6 0 -0.395713 -1.418948 0.506970 9 1 0 -0.101359 -1.063525 1.506790 10 1 0 -0.293241 -2.502966 0.356548 11 6 0 1.453564 -0.701803 -0.246610 12 1 0 1.989595 -1.247587 0.544121 13 1 0 1.306449 -1.258199 -1.183854 14 6 0 1.461013 0.682514 -0.257070 15 1 0 1.307348 1.228107 -1.199114 16 1 0 2.015186 1.232847 0.518825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3632729 3.8512256 2.4454613 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 142.0896414497 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 0.002947 -0.001578 -0.028674 Ang= 3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111699821213 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0052 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 0.000489012 -0.002778903 0.000157640 2 1 0.000089943 -0.000147302 0.000129210 3 6 0.000172985 -0.000558915 -0.000204566 4 1 0.000168514 0.000066225 -0.000005767 5 1 0.000050073 -0.000258097 -0.000162841 6 6 0.002353722 0.000158505 0.002097827 7 1 0.000414632 0.000036919 0.000346949 8 6 -0.001946586 0.003069387 -0.002303980 9 1 -0.000121568 0.000199313 -0.000512004 10 1 -0.000116751 0.000427614 -0.000164493 11 6 -0.000588424 0.000762137 -0.000123029 12 1 0.000139839 0.000064704 -0.000089305 13 1 -0.000298168 0.000139936 0.000230558 14 6 -0.000324991 -0.000902758 0.000880456 15 1 -0.000014393 -0.000184510 -0.000102943 16 1 -0.000467838 -0.000094255 -0.000173713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069387 RMS 0.000924190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004658737 RMS 0.000678772 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08304 -0.00463 0.00911 0.02088 0.02302 Eigenvalues --- 0.02590 0.04177 0.04542 0.04974 0.05125 Eigenvalues --- 0.05420 0.05592 0.06359 0.07480 0.07724 Eigenvalues --- 0.07965 0.08150 0.08295 0.08681 0.08854 Eigenvalues --- 0.09016 0.09880 0.11295 0.15787 0.15841 Eigenvalues --- 0.19507 0.20307 0.20545 0.33476 0.33524 Eigenvalues --- 0.33608 0.33616 0.33648 0.33677 0.33715 Eigenvalues --- 0.33728 0.33831 0.33886 0.43761 0.46776 Eigenvalues --- 0.48193 0.61693 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 0.53389 0.50631 -0.33001 -0.20486 -0.17628 D5 A27 D20 D37 A20 1 0.16400 -0.15649 -0.15464 -0.14900 -0.14704 RFO step: Lambda0=5.264558784D-06 Lambda=-4.63158684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08357208 RMS(Int)= 0.00384603 Iteration 2 RMS(Cart)= 0.00486863 RMS(Int)= 0.00133335 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00133333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00133333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08266 -0.00021 0.00000 0.00244 0.00244 2.08509 R2 2.61230 -0.00059 0.00000 -0.00501 -0.00411 2.60818 R3 2.64386 -0.00306 0.00000 -0.01235 -0.01143 2.63243 R4 2.07657 0.00008 0.00000 0.00399 0.00399 2.08055 R5 2.08016 -0.00005 0.00000 -0.00198 -0.00198 2.07817 R6 4.00369 -0.00108 0.00000 0.00516 0.00535 4.00904 R7 2.08308 -0.00048 0.00000 -0.00104 -0.00104 2.08203 R8 2.61851 -0.00466 0.00000 -0.03793 -0.03784 2.58067 R9 2.08094 -0.00043 0.00000 -0.00486 -0.00486 2.07608 R10 2.07717 -0.00041 0.00000 -0.00306 -0.00306 2.07412 R11 4.00961 -0.00099 0.00000 0.01647 0.01563 4.02523 R12 2.07910 -0.00003 0.00000 0.00105 0.00105 2.08015 R13 2.07840 -0.00023 0.00000 -0.00328 -0.00328 2.07512 R14 2.61609 -0.00181 0.00000 -0.01813 -0.01901 2.59708 R15 2.07761 0.00000 0.00000 -0.00302 -0.00302 2.07458 R16 2.08041 -0.00041 0.00000 -0.00100 -0.00100 2.07940 A1 2.08743 0.00010 0.00000 -0.00912 -0.00869 2.07874 A2 2.06529 0.00003 0.00000 -0.00259 -0.00225 2.06304 A3 2.11665 -0.00011 0.00000 0.01236 0.01148 2.12813 A4 2.09190 0.00020 0.00000 -0.01410 -0.01386 2.07804 A5 2.11708 -0.00018 0.00000 0.01537 0.01517 2.13225 A6 1.73517 -0.00004 0.00000 -0.00348 -0.00519 1.72998 A7 2.00203 0.00006 0.00000 0.00758 0.00745 2.00948 A8 1.77545 -0.00023 0.00000 -0.01567 -0.01465 1.76080 A9 1.55387 0.00006 0.00000 -0.00054 -0.00047 1.55340 A10 2.06409 0.00025 0.00000 -0.00097 -0.00027 2.06383 A11 2.11742 0.00003 0.00000 0.01553 0.01378 2.13119 A12 2.08833 -0.00025 0.00000 -0.01255 -0.01171 2.07662 A13 2.11543 0.00006 0.00000 0.01577 0.01613 2.13156 A14 2.09471 -0.00035 0.00000 -0.02023 -0.01937 2.07534 A15 1.73525 0.00073 0.00000 0.05111 0.04726 1.78252 A16 2.00164 0.00023 0.00000 0.00648 0.00577 2.00741 A17 1.55120 -0.00017 0.00000 -0.04538 -0.04492 1.50628 A18 1.77570 -0.00043 0.00000 -0.01217 -0.00970 1.76600 A19 1.57250 0.00046 0.00000 0.03367 0.03634 1.60885 A20 1.58589 -0.00007 0.00000 -0.05615 -0.05300 1.53289 A21 1.92341 -0.00053 0.00000 0.02181 0.01543 1.93884 A22 2.01160 0.00001 0.00000 -0.00133 -0.00109 2.01051 A23 2.09308 -0.00018 0.00000 -0.02383 -0.02357 2.06951 A24 2.09457 0.00024 0.00000 0.02468 0.02493 2.11949 A25 1.91739 -0.00039 0.00000 -0.01355 -0.01937 1.89802 A26 1.58977 0.00035 0.00000 0.04732 0.04928 1.63905 A27 1.57567 -0.00011 0.00000 -0.04755 -0.04577 1.52991 A28 2.09665 -0.00017 0.00000 0.01642 0.01677 2.11343 A29 2.09123 0.00022 0.00000 -0.01123 -0.01176 2.07947 A30 2.01106 0.00003 0.00000 0.00080 0.00128 2.01233 D1 -0.00968 -0.00008 0.00000 -0.03230 -0.03241 -0.04209 D2 2.71185 0.00013 0.00000 -0.00613 -0.00574 2.70611 D3 -1.91968 0.00014 0.00000 -0.00563 -0.00635 -1.92603 D4 2.95116 0.00008 0.00000 -0.02841 -0.02917 2.92199 D5 -0.61050 0.00029 0.00000 -0.00223 -0.00250 -0.61300 D6 1.04116 0.00030 0.00000 -0.00174 -0.00311 1.03804 D7 0.00013 0.00004 0.00000 -0.00660 -0.00649 -0.00637 D8 2.96623 0.00014 0.00000 0.00513 0.00452 2.97075 D9 -2.96294 -0.00012 0.00000 -0.00976 -0.00904 -2.97198 D10 0.00317 -0.00003 0.00000 0.00196 0.00198 0.00514 D11 -0.91495 0.00019 0.00000 -0.11631 -0.11544 -1.03039 D12 1.22705 0.00006 0.00000 -0.08092 -0.08037 1.14668 D13 -3.04488 0.00009 0.00000 -0.08055 -0.08088 -3.12577 D14 -3.06789 0.00007 0.00000 -0.09465 -0.09412 3.12118 D15 -0.92589 -0.00006 0.00000 -0.05926 -0.05905 -0.98494 D16 1.08536 -0.00003 0.00000 -0.05889 -0.05956 1.02580 D17 1.20725 0.00002 0.00000 -0.10107 -0.10053 1.10672 D18 -2.93394 -0.00011 0.00000 -0.06568 -0.06546 -2.99940 D19 -0.92269 -0.00008 0.00000 -0.06530 -0.06597 -0.98866 D20 0.61177 -0.00011 0.00000 0.04766 0.04785 0.65962 D21 -2.94783 -0.00021 0.00000 0.05469 0.05613 -2.89170 D22 -1.03640 -0.00037 0.00000 0.06652 0.06808 -0.96832 D23 -2.70770 0.00004 0.00000 0.06073 0.06010 -2.64761 D24 0.01588 -0.00006 0.00000 0.06776 0.06837 0.08425 D25 1.92731 -0.00023 0.00000 0.07959 0.08033 2.00763 D26 3.01857 0.00021 0.00000 -0.19026 -0.19031 2.82826 D27 -1.25293 0.00023 0.00000 -0.19151 -0.19240 -1.44533 D28 0.88658 0.00033 0.00000 -0.18402 -0.18498 0.70160 D29 0.89853 0.00012 0.00000 -0.20202 -0.20112 0.69741 D30 2.91022 0.00014 0.00000 -0.20327 -0.20321 2.70701 D31 -1.23345 0.00024 0.00000 -0.19579 -0.19580 -1.42925 D32 -1.10854 -0.00005 0.00000 -0.19775 -0.19739 -1.30593 D33 0.90314 -0.00003 0.00000 -0.19900 -0.19948 0.70366 D34 3.04266 0.00007 0.00000 -0.19152 -0.19207 2.85059 D35 0.01541 0.00031 0.00000 0.17889 0.17816 0.19357 D36 -1.79048 0.00022 0.00000 0.11997 0.12030 -1.67018 D37 1.80083 0.00001 0.00000 0.10468 0.10384 1.90467 D38 -1.77096 0.00018 0.00000 0.13388 0.13439 -1.63657 D39 2.70633 0.00009 0.00000 0.07496 0.07654 2.78287 D40 0.01445 -0.00012 0.00000 0.05968 0.06008 0.07453 D41 1.81943 -0.00001 0.00000 0.13545 0.13418 1.95361 D42 0.01354 -0.00010 0.00000 0.07653 0.07633 0.08986 D43 -2.67834 -0.00031 0.00000 0.06124 0.05987 -2.61847 Item Value Threshold Converged? Maximum Force 0.004659 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.298783 0.001800 NO RMS Displacement 0.083327 0.001200 NO Predicted change in Energy=-1.372277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258342 0.717083 -0.244552 2 1 0 -1.870218 1.269360 -0.978074 3 6 0 -0.354475 1.411278 0.533939 4 1 0 -0.235369 2.494607 0.377821 5 1 0 -0.020213 1.041055 1.514038 6 6 0 -1.279193 -0.675193 -0.285108 7 1 0 -1.910261 -1.165388 -1.043625 8 6 0 -0.412092 -1.435733 0.446096 9 1 0 -0.106309 -1.157612 1.463986 10 1 0 -0.307923 -2.501430 0.205039 11 6 0 1.480053 -0.683744 -0.179573 12 1 0 1.988223 -1.114815 0.696573 13 1 0 1.408456 -1.347124 -1.051718 14 6 0 1.448669 0.683572 -0.314493 15 1 0 1.267098 1.152937 -1.290167 16 1 0 1.989712 1.306481 0.413573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103384 0.000000 3 C 1.380191 2.145646 0.000000 4 H 2.143224 2.452021 1.100982 0.000000 5 H 2.174985 3.112115 1.099723 1.857443 0.000000 6 C 1.393023 2.147277 2.424727 3.402451 2.787017 7 H 2.146443 2.435960 3.398292 4.268646 3.870700 8 C 2.414073 3.387022 2.848948 3.934903 2.725536 9 H 2.785815 3.868491 2.743314 3.812495 2.200922 10 H 3.385891 4.249633 3.926784 4.999550 3.787540 11 C 3.076580 3.959360 2.874667 3.654487 2.845004 12 H 3.844704 4.834904 3.449033 4.251340 3.057751 13 H 3.467604 4.195368 3.637446 4.416405 3.785181 14 C 2.708121 3.434894 2.121490 2.568098 2.372537 15 H 2.767874 3.154949 2.454303 2.615276 3.087597 16 H 3.366061 4.103305 2.349614 2.522679 2.306788 6 7 8 9 10 6 C 0.000000 7 H 1.101765 0.000000 8 C 1.365629 2.129992 0.000000 9 H 2.160489 3.089080 1.098615 0.000000 10 H 2.125736 2.431390 1.097575 1.852416 0.000000 11 C 2.761277 3.531685 2.130061 2.332891 2.578520 12 H 3.439909 4.269546 2.434592 2.231103 2.727012 13 H 2.874481 3.323699 2.359172 2.942651 2.420293 14 C 3.047678 3.902909 2.921024 2.995146 3.674203 15 H 3.291778 3.940942 3.540551 3.848408 4.250969 16 H 3.885991 4.841834 3.645471 3.401239 4.452280 11 12 13 14 15 11 C 0.000000 12 H 1.100768 0.000000 13 H 1.098105 1.856507 0.000000 14 C 1.374315 2.132503 2.160751 0.000000 15 H 2.156889 3.099978 2.515382 1.097822 0.000000 16 H 2.138357 2.437779 3.086511 1.100373 1.857008 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 -1.223660 0.770693 -0.247755 2 1 0 -1.810525 1.346923 -0.983286 3 6 0 -0.288309 1.426538 0.526786 4 1 0 -0.120166 2.502600 0.365605 5 1 0 0.029778 1.045932 1.508290 6 6 0 -1.307922 -0.619360 -0.281913 7 1 0 -1.961449 -1.083749 -1.037646 8 6 0 -0.475581 -1.415266 0.452039 9 1 0 -0.156386 -1.146739 1.468387 10 1 0 -0.420294 -2.485685 0.215780 11 6 0 1.448183 -0.753062 -0.178659 12 1 0 1.937117 -1.202843 0.699025 13 1 0 1.345542 -1.416446 -1.047695 14 6 0 1.478943 0.613639 -0.319817 15 1 0 1.317908 1.086351 -1.297479 16 1 0 2.048549 1.214564 0.404932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015217 3.8343330 2.4266250 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 142.1455269005 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.000403 -0.001628 0.022480 Ang= 2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113122866911 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000601712 0.008341680 0.000719029 2 1 0.000426902 -0.000374803 -0.000152666 3 6 -0.002741968 0.002352292 -0.001830919 4 1 -0.000082516 -0.000613590 0.001564504 5 1 -0.000159292 -0.001087571 -0.000417119 6 6 -0.009535420 0.002708919 -0.008114668 7 1 -0.000210715 0.000404843 -0.002353543 8 6 0.006781376 -0.010344592 0.010628022 9 1 0.000410705 0.001278635 0.001324406 10 1 0.000676118 -0.002608511 0.001635931 11 6 0.004592758 -0.004484901 -0.002000083 12 1 -0.000507633 -0.001861891 0.000002605 13 1 -0.000700286 0.000412259 -0.001313172 14 6 0.002364852 0.004252373 0.000716605 15 1 -0.001191426 -0.000033249 -0.000421360 16 1 0.000478257 0.001658107 0.000012430 ------------------------------------------------------------------- Cartesian Forces: Max 0.010628022 RMS 0.003596334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017402847 RMS 0.002354101 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08328 0.00149 0.00786 0.02089 0.02298 Eigenvalues --- 0.02576 0.04117 0.04481 0.04877 0.05115 Eigenvalues --- 0.05420 0.05531 0.06415 0.07450 0.07616 Eigenvalues --- 0.08026 0.08203 0.08336 0.08739 0.08939 Eigenvalues --- 0.09047 0.09952 0.11313 0.15819 0.15872 Eigenvalues --- 0.19521 0.20269 0.20658 0.33479 0.33529 Eigenvalues --- 0.33608 0.33616 0.33648 0.33678 0.33715 Eigenvalues --- 0.33734 0.33831 0.33905 0.43960 0.46807 Eigenvalues --- 0.48238 0.63558 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 0.53477 0.50453 -0.33019 -0.20533 -0.17383 D5 A27 D37 D20 A20 1 0.16020 -0.15730 -0.15263 -0.14913 -0.14138 RFO step: Lambda0=6.411999448D-05 Lambda=-2.23390911D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04777975 RMS(Int)= 0.00130494 Iteration 2 RMS(Cart)= 0.00166057 RMS(Int)= 0.00039437 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00039437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08509 -0.00032 0.00000 -0.00294 -0.00294 2.08216 R2 2.60818 -0.00067 0.00000 0.00322 0.00349 2.61167 R3 2.63243 0.00700 0.00000 0.00756 0.00772 2.64015 R4 2.08055 -0.00083 0.00000 -0.00343 -0.00343 2.07712 R5 2.07817 -0.00005 0.00000 0.00210 0.00210 2.08027 R6 4.00904 0.00286 0.00000 -0.01754 -0.01734 3.99169 R7 2.08203 0.00156 0.00000 0.00036 0.00036 2.08240 R8 2.58067 0.01740 0.00000 0.02797 0.02786 2.60853 R9 2.07608 0.00167 0.00000 0.00361 0.00361 2.07969 R10 2.07412 0.00224 0.00000 0.00227 0.00227 2.07639 R11 4.02523 0.00345 0.00000 0.00410 0.00380 4.02903 R12 2.08015 0.00050 0.00000 -0.00135 -0.00135 2.07880 R13 2.07512 0.00084 0.00000 0.00255 0.00255 2.07767 R14 2.59708 0.00750 0.00000 0.01532 0.01517 2.61225 R15 2.07458 0.00056 0.00000 0.00321 0.00321 2.07779 R16 2.07940 0.00118 0.00000 0.00078 0.00078 2.08018 A1 2.07874 0.00004 0.00000 0.00873 0.00894 2.08768 A2 2.06304 -0.00031 0.00000 0.00305 0.00326 2.06630 A3 2.12813 0.00024 0.00000 -0.01261 -0.01308 2.11505 A4 2.07804 -0.00009 0.00000 0.01485 0.01491 2.09295 A5 2.13225 0.00003 0.00000 -0.01561 -0.01569 2.11656 A6 1.72998 0.00021 0.00000 -0.00353 -0.00393 1.72605 A7 2.00948 -0.00001 0.00000 -0.00648 -0.00660 2.00288 A8 1.76080 0.00040 0.00000 0.01348 0.01368 1.77448 A9 1.55340 -0.00040 0.00000 0.00769 0.00768 1.56108 A10 2.06383 -0.00110 0.00000 -0.00027 0.00008 2.06391 A11 2.13119 -0.00001 0.00000 -0.01072 -0.01158 2.11961 A12 2.07662 0.00106 0.00000 0.00954 0.00995 2.08657 A13 2.13156 -0.00022 0.00000 -0.01124 -0.01110 2.12046 A14 2.07534 0.00117 0.00000 0.01597 0.01630 2.09164 A15 1.78252 -0.00310 0.00000 -0.03592 -0.03721 1.74531 A16 2.00741 -0.00061 0.00000 -0.00496 -0.00524 2.00217 A17 1.50628 0.00132 0.00000 0.02913 0.02922 1.53550 A18 1.76600 0.00097 0.00000 0.00764 0.00856 1.77456 A19 1.60885 -0.00157 0.00000 -0.02181 -0.02100 1.58784 A20 1.53289 0.00088 0.00000 0.02510 0.02592 1.55881 A21 1.93884 0.00008 0.00000 -0.01023 -0.01194 1.92690 A22 2.01051 -0.00019 0.00000 0.00215 0.00224 2.01275 A23 2.06951 0.00090 0.00000 0.02021 0.02032 2.08983 A24 2.11949 -0.00050 0.00000 -0.01942 -0.01942 2.10008 A25 1.89802 0.00199 0.00000 0.01147 0.00997 1.90799 A26 1.63905 -0.00216 0.00000 -0.02472 -0.02431 1.61474 A27 1.52991 0.00003 0.00000 0.03118 0.03135 1.56126 A28 2.11343 0.00029 0.00000 -0.01916 -0.01908 2.09434 A29 2.07947 -0.00011 0.00000 0.01440 0.01408 2.09355 A30 2.01233 -0.00019 0.00000 -0.00177 -0.00159 2.01075 D1 -0.04209 0.00056 0.00000 0.03958 0.03959 -0.00250 D2 2.70611 0.00032 0.00000 0.01687 0.01699 2.72310 D3 -1.92603 -0.00002 0.00000 0.02053 0.02038 -1.90566 D4 2.92199 0.00030 0.00000 0.03446 0.03427 2.95625 D5 -0.61300 0.00006 0.00000 0.01175 0.01166 -0.60134 D6 1.03804 -0.00028 0.00000 0.01540 0.01505 1.05309 D7 -0.00637 0.00014 0.00000 0.01473 0.01480 0.00843 D8 2.97075 -0.00008 0.00000 0.00539 0.00526 2.97601 D9 -2.97198 0.00036 0.00000 0.01923 0.01948 -2.95249 D10 0.00514 0.00014 0.00000 0.00989 0.00994 0.01508 D11 -1.03039 -0.00065 0.00000 0.03663 0.03695 -0.99344 D12 1.14668 -0.00068 0.00000 0.00776 0.00792 1.15460 D13 -3.12577 -0.00084 0.00000 0.00807 0.00794 -3.11783 D14 3.12118 -0.00074 0.00000 0.01779 0.01803 3.13921 D15 -0.98494 -0.00078 0.00000 -0.01107 -0.01099 -0.99594 D16 1.02580 -0.00093 0.00000 -0.01077 -0.01097 1.01482 D17 1.10672 -0.00067 0.00000 0.02186 0.02205 1.12877 D18 -2.99940 -0.00071 0.00000 -0.00701 -0.00697 -3.00637 D19 -0.98866 -0.00087 0.00000 -0.00670 -0.00695 -0.99561 D20 0.65962 -0.00071 0.00000 -0.04558 -0.04549 0.61413 D21 -2.89170 0.00012 0.00000 -0.04714 -0.04662 -2.93833 D22 -0.96832 -0.00026 0.00000 -0.05488 -0.05439 -1.02271 D23 -2.64761 -0.00114 0.00000 -0.05589 -0.05609 -2.70369 D24 0.08425 -0.00031 0.00000 -0.05746 -0.05722 0.02703 D25 2.00763 -0.00069 0.00000 -0.06520 -0.06498 1.94265 D26 2.82826 0.00056 0.00000 0.11348 0.11338 2.94163 D27 -1.44533 0.00043 0.00000 0.11677 0.11641 -1.32892 D28 0.70160 0.00029 0.00000 0.10440 0.10394 0.80554 D29 0.69741 0.00068 0.00000 0.12089 0.12122 0.81863 D30 2.70701 0.00055 0.00000 0.12418 0.12425 2.83126 D31 -1.42925 0.00041 0.00000 0.11180 0.11178 -1.31746 D32 -1.30593 0.00104 0.00000 0.12031 0.12041 -1.18552 D33 0.70366 0.00091 0.00000 0.12360 0.12344 0.82711 D34 2.85059 0.00076 0.00000 0.11123 0.11098 2.96157 D35 0.19357 -0.00210 0.00000 -0.08407 -0.08433 0.10923 D36 -1.67018 -0.00094 0.00000 -0.05043 -0.05040 -1.72058 D37 1.90467 -0.00089 0.00000 -0.03295 -0.03312 1.87155 D38 -1.63657 -0.00066 0.00000 -0.06072 -0.06061 -1.69718 D39 2.78287 0.00050 0.00000 -0.02708 -0.02667 2.75619 D40 0.07453 0.00054 0.00000 -0.00960 -0.00939 0.06514 D41 1.95361 -0.00116 0.00000 -0.06902 -0.06941 1.88421 D42 0.08986 -0.00001 0.00000 -0.03538 -0.03547 0.05439 D43 -2.61847 0.00004 0.00000 -0.01789 -0.01819 -2.63666 Item Value Threshold Converged? Maximum Force 0.017403 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.209340 0.001800 NO RMS Displacement 0.048214 0.001200 NO Predicted change in Energy=-1.285810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250413 0.715296 -0.268931 2 1 0 -1.840360 1.258863 -1.024262 3 6 0 -0.360896 1.407572 0.530784 4 1 0 -0.244528 2.493701 0.408532 5 1 0 -0.054762 1.018942 1.514188 6 6 0 -1.264951 -0.681517 -0.293752 7 1 0 -1.860135 -1.183207 -1.073736 8 6 0 -0.405802 -1.424656 0.490494 9 1 0 -0.112829 -1.091132 1.497509 10 1 0 -0.301884 -2.504471 0.315817 11 6 0 1.467611 -0.691192 -0.215250 12 1 0 1.994549 -1.182961 0.615782 13 1 0 1.349092 -1.300168 -1.122940 14 6 0 1.446516 0.688808 -0.292928 15 1 0 1.259596 1.182300 -1.257539 16 1 0 2.007009 1.289155 0.439984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101830 0.000000 3 C 1.382039 2.151534 0.000000 4 H 2.152553 2.474753 1.099164 0.000000 5 H 2.168247 3.112820 1.100833 1.852943 0.000000 6 C 1.397109 2.151700 2.421047 3.408295 2.761298 7 H 2.150299 2.442651 3.396224 4.280999 3.847880 8 C 2.422702 3.399075 2.832870 3.922530 2.672517 9 H 2.770846 3.855667 2.690653 3.748898 2.110939 10 H 3.407130 4.280818 3.918389 4.999360 3.729826 11 C 3.060840 3.924269 2.881808 3.669341 2.869344 12 H 3.862108 4.833092 3.502315 4.309787 3.139298 13 H 3.398361 4.090353 3.604264 4.390726 3.782000 14 C 2.697166 3.415168 2.112312 2.570859 2.372445 15 H 2.737807 3.109664 2.423807 2.599607 3.071920 16 H 3.382702 4.116696 2.372603 2.553691 2.340476 6 7 8 9 10 6 C 0.000000 7 H 1.101958 0.000000 8 C 1.380374 2.149464 0.000000 9 H 2.168821 3.110122 1.100523 0.000000 10 H 2.149938 2.470777 1.098777 1.851936 0.000000 11 C 2.733707 3.471739 2.132070 2.364590 2.588653 12 H 3.420970 4.208688 2.415740 2.286246 2.666453 13 H 2.811317 3.211735 2.387116 3.007934 2.499217 14 C 3.038066 3.879181 2.917458 2.967391 3.691138 15 H 3.282687 3.919455 3.553222 3.826530 4.301853 16 H 3.889427 4.833087 3.631664 3.358249 4.442747 11 12 13 14 15 11 C 0.000000 12 H 1.100052 0.000000 13 H 1.099455 1.858361 0.000000 14 C 1.382345 2.151654 2.157415 0.000000 15 H 2.153974 3.105470 2.487724 1.099521 0.000000 16 H 2.154543 2.478391 3.095187 1.100786 1.857856 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 -1.224147 0.757088 -0.270643 2 1 0 -1.793523 1.321625 -1.026380 3 6 0 -0.312578 1.417206 0.531428 4 1 0 -0.158373 2.498775 0.410632 5 1 0 -0.021877 1.017114 1.514918 6 6 0 -1.287102 -0.638351 -0.297100 7 1 0 -1.897937 -1.118233 -1.078704 8 6 0 -0.455664 -1.411712 0.487793 9 1 0 -0.153099 -1.089654 1.495705 10 1 0 -0.388965 -2.494291 0.312054 11 6 0 1.443334 -0.742931 -0.213819 12 1 0 1.951400 -1.253597 0.617567 13 1 0 1.305382 -1.346437 -1.122417 14 6 0 1.470277 0.637053 -0.289943 15 1 0 1.302323 1.137786 -1.254310 16 1 0 2.049951 1.216788 0.444642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760787 3.8510266 2.4490647 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 142.1591531839 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001276 0.001565 -0.005796 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111842902681 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0052 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 0.000369628 0.000816831 0.000276530 2 1 -0.000027756 0.000010307 -0.000007441 3 6 -0.000899519 0.000380083 -0.000342795 4 1 0.000038499 -0.000095107 0.000021084 5 1 0.000145242 -0.000090200 -0.000141885 6 6 -0.000277473 -0.000563274 -0.000363191 7 1 0.000026809 -0.000060786 -0.000210248 8 6 0.000160431 -0.000270918 0.000922944 9 1 -0.000059612 0.000388240 -0.000096462 10 1 0.000142027 -0.000165455 0.000186847 11 6 0.000400676 0.000084388 -0.000866031 12 1 -0.000037990 -0.000307428 -0.000166381 13 1 -0.000368501 0.000223628 -0.000049230 14 6 0.000880338 -0.000451921 0.000664622 15 1 -0.000128053 0.000103791 0.000053818 16 1 -0.000364745 -0.000002180 0.000117819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922944 RMS 0.000371146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728951 RMS 0.000172397 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08377 0.00149 0.01142 0.02092 0.02293 Eigenvalues --- 0.02589 0.04131 0.04503 0.04955 0.05121 Eigenvalues --- 0.05426 0.05556 0.06385 0.07469 0.07696 Eigenvalues --- 0.07977 0.08192 0.08291 0.08712 0.08859 Eigenvalues --- 0.09014 0.09871 0.11289 0.15787 0.15854 Eigenvalues --- 0.19500 0.20285 0.20548 0.33479 0.33531 Eigenvalues --- 0.33608 0.33615 0.33649 0.33679 0.33716 Eigenvalues --- 0.33736 0.33832 0.33904 0.43897 0.46807 Eigenvalues --- 0.48269 0.63920 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D42 1 -0.53523 -0.50618 0.33002 0.20573 0.17363 D5 A27 D37 D20 A20 1 -0.16146 0.15698 0.15236 0.14988 0.14392 RFO step: Lambda0=2.694953768D-06 Lambda=-3.79605841D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04869954 RMS(Int)= 0.00125902 Iteration 2 RMS(Cart)= 0.00158373 RMS(Int)= 0.00043801 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00043801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00003 0.00000 0.00103 0.00103 2.08319 R2 2.61167 -0.00042 0.00000 0.00034 0.00058 2.61226 R3 2.64015 0.00073 0.00000 0.00261 0.00291 2.64306 R4 2.07712 -0.00009 0.00000 -0.00050 -0.00050 2.07662 R5 2.08027 -0.00005 0.00000 -0.00002 -0.00002 2.08025 R6 3.99169 0.00030 0.00000 0.00632 0.00629 3.99798 R7 2.08240 0.00016 0.00000 -0.00020 -0.00020 2.08220 R8 2.60853 0.00054 0.00000 -0.00034 -0.00027 2.60826 R9 2.07969 0.00001 0.00000 0.00023 0.00023 2.07992 R10 2.07639 0.00015 0.00000 -0.00095 -0.00095 2.07544 R11 4.02903 0.00017 0.00000 -0.03213 -0.03231 3.99672 R12 2.07880 -0.00001 0.00000 -0.00072 -0.00072 2.07808 R13 2.07767 -0.00004 0.00000 -0.00023 -0.00023 2.07744 R14 2.61225 -0.00009 0.00000 -0.00156 -0.00186 2.61039 R15 2.07779 0.00002 0.00000 -0.00032 -0.00032 2.07747 R16 2.08018 -0.00011 0.00000 -0.00205 -0.00205 2.07814 A1 2.08768 0.00004 0.00000 0.00093 0.00103 2.08871 A2 2.06630 0.00002 0.00000 0.00175 0.00180 2.06810 A3 2.11505 -0.00006 0.00000 -0.00209 -0.00229 2.11277 A4 2.09295 0.00008 0.00000 0.00263 0.00275 2.09570 A5 2.11656 -0.00004 0.00000 -0.00205 -0.00205 2.11451 A6 1.72605 -0.00003 0.00000 0.00594 0.00522 1.73127 A7 2.00288 0.00002 0.00000 0.00054 0.00050 2.00337 A8 1.77448 0.00004 0.00000 0.00076 0.00126 1.77574 A9 1.56108 -0.00016 0.00000 -0.01040 -0.01039 1.55069 A10 2.06391 0.00003 0.00000 0.00499 0.00513 2.06904 A11 2.11961 -0.00003 0.00000 -0.00723 -0.00760 2.11201 A12 2.08657 0.00000 0.00000 0.00195 0.00214 2.08871 A13 2.12046 0.00001 0.00000 -0.00708 -0.00709 2.11338 A14 2.09164 0.00000 0.00000 0.00409 0.00428 2.09593 A15 1.74531 -0.00015 0.00000 -0.01219 -0.01323 1.73208 A16 2.00217 0.00004 0.00000 0.00198 0.00190 2.00407 A17 1.53550 0.00008 0.00000 0.01658 0.01667 1.55217 A18 1.77456 -0.00004 0.00000 -0.00132 -0.00065 1.77391 A19 1.58784 -0.00016 0.00000 -0.01841 -0.01755 1.57029 A20 1.55881 0.00013 0.00000 0.02762 0.02857 1.58738 A21 1.92690 -0.00014 0.00000 -0.00549 -0.00762 1.91927 A22 2.01275 -0.00002 0.00000 0.00064 0.00068 2.01344 A23 2.08983 0.00005 0.00000 0.00519 0.00528 2.09512 A24 2.10008 0.00005 0.00000 -0.00716 -0.00710 2.09298 A25 1.90799 0.00030 0.00000 0.01171 0.00966 1.91765 A26 1.61474 -0.00037 0.00000 -0.03278 -0.03197 1.58276 A27 1.56126 -0.00012 0.00000 0.01464 0.01542 1.57668 A28 2.09434 0.00003 0.00000 -0.00112 -0.00097 2.09337 A29 2.09355 0.00005 0.00000 0.00105 0.00104 2.09460 A30 2.01075 -0.00001 0.00000 0.00280 0.00281 2.01356 D1 -0.00250 -0.00006 0.00000 -0.00494 -0.00502 -0.00752 D2 2.72310 0.00011 0.00000 -0.00167 -0.00153 2.72157 D3 -1.90566 -0.00011 0.00000 -0.01075 -0.01105 -1.91671 D4 2.95625 -0.00003 0.00000 -0.00097 -0.00132 2.95493 D5 -0.60134 0.00014 0.00000 0.00230 0.00217 -0.59917 D6 1.05309 -0.00008 0.00000 -0.00678 -0.00735 1.04575 D7 0.00843 0.00000 0.00000 -0.00746 -0.00745 0.00099 D8 2.97601 -0.00004 0.00000 -0.00909 -0.00936 2.96665 D9 -2.95249 -0.00003 0.00000 -0.01131 -0.01103 -2.96353 D10 0.01508 -0.00007 0.00000 -0.01294 -0.01295 0.00214 D11 -0.99344 0.00011 0.00000 0.08259 0.08275 -0.91069 D12 1.15460 0.00006 0.00000 0.07000 0.07011 1.22471 D13 -3.11783 0.00005 0.00000 0.07311 0.07303 -3.04479 D14 3.13921 0.00003 0.00000 0.07746 0.07755 -3.06643 D15 -0.99594 -0.00002 0.00000 0.06486 0.06491 -0.93102 D16 1.01482 -0.00004 0.00000 0.06797 0.06783 1.08266 D17 1.12877 0.00004 0.00000 0.07917 0.07924 1.20802 D18 -3.00637 -0.00001 0.00000 0.06657 0.06661 -2.93977 D19 -0.99561 -0.00002 0.00000 0.06968 0.06953 -0.92608 D20 0.61413 -0.00011 0.00000 -0.01492 -0.01482 0.59930 D21 -2.93833 0.00003 0.00000 -0.01732 -0.01690 -2.95523 D22 -1.02271 -0.00011 0.00000 -0.02553 -0.02492 -1.04764 D23 -2.70369 -0.00015 0.00000 -0.01629 -0.01648 -2.72018 D24 0.02703 0.00000 0.00000 -0.01869 -0.01856 0.00848 D25 1.94265 -0.00015 0.00000 -0.02690 -0.02658 1.91607 D26 2.94163 0.00024 0.00000 0.09859 0.09860 3.04023 D27 -1.32892 0.00022 0.00000 0.09969 0.09946 -1.22946 D28 0.80554 0.00029 0.00000 0.10262 0.10239 0.90793 D29 0.81863 0.00023 0.00000 0.10355 0.10372 0.92235 D30 2.83126 0.00021 0.00000 0.10465 0.10458 2.93584 D31 -1.31746 0.00028 0.00000 0.10757 0.10752 -1.20995 D32 -1.18552 0.00017 0.00000 0.09810 0.09823 -1.08729 D33 0.82711 0.00015 0.00000 0.09920 0.09909 0.92620 D34 2.96157 0.00023 0.00000 0.10212 0.10203 3.06359 D35 0.10923 -0.00038 0.00000 -0.10646 -0.10653 0.00271 D36 -1.72058 -0.00013 0.00000 -0.07251 -0.07229 -1.79287 D37 1.87155 -0.00031 0.00000 -0.08007 -0.08032 1.79123 D38 -1.69718 -0.00011 0.00000 -0.08218 -0.08196 -1.77914 D39 2.75619 0.00014 0.00000 -0.04823 -0.04772 2.70848 D40 0.06514 -0.00004 0.00000 -0.05579 -0.05575 0.00939 D41 1.88421 -0.00029 0.00000 -0.07890 -0.07922 1.80498 D42 0.05439 -0.00004 0.00000 -0.04495 -0.04498 0.00941 D43 -2.63666 -0.00022 0.00000 -0.05250 -0.05302 -2.68968 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.162495 0.001800 NO RMS Displacement 0.048717 0.001200 NO Predicted change in Energy=-2.216814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249238 0.705641 -0.286515 2 1 0 -1.834065 1.234299 -1.057055 3 6 0 -0.373021 1.414511 0.513881 4 1 0 -0.255907 2.498510 0.376717 5 1 0 -0.078757 1.040499 1.506520 6 6 0 -1.256154 -0.692989 -0.286259 7 1 0 -1.844847 -1.216780 -1.056427 8 6 0 -0.389629 -1.408197 0.515395 9 1 0 -0.094869 -1.035176 1.508066 10 1 0 -0.282444 -2.492793 0.379871 11 6 0 1.448399 -0.698475 -0.253412 12 1 0 1.988364 -1.250116 0.529793 13 1 0 1.289089 -1.248273 -1.191962 14 6 0 1.456317 0.682856 -0.256921 15 1 0 1.294491 1.230109 -1.196550 16 1 0 2.010086 1.231707 0.518611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102377 0.000000 3 C 1.382347 2.152897 0.000000 4 H 2.154289 2.478813 1.098901 0.000000 5 H 2.167286 3.112970 1.100822 1.853006 0.000000 6 C 1.398647 2.154657 2.421095 3.409648 2.757771 7 H 2.154813 2.451103 3.399386 4.287424 3.844877 8 C 2.418739 3.397319 2.822757 3.911454 2.659903 9 H 2.753821 3.841245 2.658333 3.713868 2.075738 10 H 3.407160 4.285265 3.910650 4.991375 3.714160 11 C 3.041362 3.893074 2.893271 3.677286 2.907507 12 H 3.869548 4.827149 3.560425 4.371770 3.236341 13 H 3.328771 3.991924 3.572523 4.345819 3.793585 14 C 2.705812 3.430877 2.115639 2.574840 2.365182 15 H 2.752051 3.131667 2.395866 2.547105 3.037820 16 H 3.398258 4.154542 2.390112 2.599932 2.318575 6 7 8 9 10 6 C 0.000000 7 H 1.101850 0.000000 8 C 1.380231 2.150564 0.000000 9 H 2.164550 3.109988 1.100646 0.000000 10 H 2.152007 2.476341 1.098274 1.852743 0.000000 11 C 2.704758 3.429131 2.114975 2.365977 2.572245 12 H 3.391640 4.148579 2.383285 2.311509 2.592931 13 H 2.758061 3.137023 2.399738 3.041529 2.547392 14 C 3.041596 3.891723 2.894217 2.910840 3.676077 15 H 3.321554 3.982755 3.567587 3.791672 4.339565 16 H 3.875640 4.830769 3.567595 3.247862 4.375710 11 12 13 14 15 11 C 0.000000 12 H 1.099673 0.000000 13 H 1.099333 1.858340 0.000000 14 C 1.381359 2.153689 2.152098 0.000000 15 H 2.152355 3.100521 2.478392 1.099352 0.000000 16 H 2.153395 2.481943 3.097772 1.099702 1.858455 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 -1.250227 0.703596 -0.287522 2 1 0 -1.834880 1.231898 -1.058439 3 6 0 -0.376205 1.413263 0.514563 4 1 0 -0.260642 2.497551 0.378367 5 1 0 -0.082656 1.038977 1.507311 6 6 0 -1.254907 -0.695043 -0.288324 7 1 0 -1.841743 -1.219195 -1.059663 8 6 0 -0.388301 -1.409467 0.513941 9 1 0 -0.095451 -1.036722 1.507279 10 1 0 -0.279203 -2.493789 0.377745 11 6 0 1.449605 -0.696232 -0.251901 12 1 0 1.989415 -1.247598 0.531604 13 1 0 1.292416 -1.245578 -1.191073 14 6 0 1.455319 0.685113 -0.254364 15 1 0 1.293861 1.232812 -1.193796 16 1 0 2.007183 1.234264 0.522311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3828847 3.8709175 2.4635481 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 142.2998526856 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.001775 -0.000092 -0.018624 Ang= 2.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111683130526 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0052 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 -0.000359321 -0.000697675 -0.000293595 2 1 0.000204649 -0.000323433 0.000366896 3 6 -0.000179632 -0.000214780 -0.000215675 4 1 -0.000054062 -0.000083403 -0.000042205 5 1 -0.000131957 0.000330769 0.000202942 6 6 -0.001548070 0.002373629 -0.001236921 7 1 -0.000076069 0.000270435 0.000010989 8 6 0.001120749 -0.000878343 0.001054352 9 1 0.000058380 -0.000351861 0.000427213 10 1 0.000026653 -0.000444368 0.000006717 11 6 -0.000055636 -0.001999225 0.000030459 12 1 0.000641169 -0.000220822 0.000090005 13 1 0.000030150 -0.000339771 -0.000212153 14 6 -0.000248431 0.002013238 -0.000089706 15 1 0.000429600 0.000266636 -0.000345099 16 1 0.000141829 0.000298974 0.000245781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373629 RMS 0.000705224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600037 RMS 0.000450281 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 14 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06057 0.00178 0.01179 0.01931 0.02288 Eigenvalues --- 0.02591 0.03705 0.04187 0.04973 0.05147 Eigenvalues --- 0.05382 0.05612 0.06375 0.07431 0.07659 Eigenvalues --- 0.07961 0.08221 0.08274 0.08707 0.08852 Eigenvalues --- 0.09074 0.09827 0.11275 0.15767 0.15908 Eigenvalues --- 0.19470 0.20299 0.20561 0.33478 0.33566 Eigenvalues --- 0.33609 0.33613 0.33643 0.33693 0.33716 Eigenvalues --- 0.33806 0.33899 0.33950 0.45112 0.46813 Eigenvalues --- 0.48358 0.64952 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D40 D5 1 0.50757 0.49579 -0.33903 -0.18893 0.17749 D20 D42 A20 A27 D37 1 -0.17371 -0.17079 -0.16138 -0.15924 -0.14909 RFO step: Lambda0=8.202466134D-07 Lambda=-5.74186521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491429 RMS(Int)= 0.00000949 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08319 -0.00052 0.00000 -0.00117 -0.00117 2.08202 R2 2.61226 0.00007 0.00000 -0.00073 -0.00073 2.61153 R3 2.64306 -0.00101 0.00000 -0.00262 -0.00262 2.64044 R4 2.07662 -0.00008 0.00000 -0.00003 -0.00003 2.07659 R5 2.08025 0.00004 0.00000 -0.00009 -0.00009 2.08016 R6 3.99798 0.00044 0.00000 0.00627 0.00627 4.00425 R7 2.08220 -0.00010 0.00000 -0.00016 -0.00016 2.08203 R8 2.60826 0.00257 0.00000 0.00366 0.00366 2.61192 R9 2.07992 0.00028 0.00000 0.00048 0.00048 2.08040 R10 2.07544 0.00044 0.00000 0.00116 0.00116 2.07660 R11 3.99672 0.00050 0.00000 0.00551 0.00551 4.00224 R12 2.07808 0.00049 0.00000 0.00133 0.00133 2.07941 R13 2.07744 0.00035 0.00000 0.00074 0.00074 2.07818 R14 2.61039 0.00260 0.00000 0.00386 0.00387 2.61426 R15 2.07747 0.00036 0.00000 0.00064 0.00064 2.07811 R16 2.07814 0.00039 0.00000 0.00110 0.00110 2.07924 A1 2.08871 -0.00005 0.00000 -0.00050 -0.00050 2.08821 A2 2.06810 -0.00026 0.00000 -0.00189 -0.00188 2.06622 A3 2.11277 0.00031 0.00000 0.00239 0.00239 2.11515 A4 2.09570 -0.00010 0.00000 -0.00165 -0.00165 2.09405 A5 2.11451 0.00007 0.00000 0.00166 0.00166 2.11617 A6 1.73127 0.00027 0.00000 0.00265 0.00265 1.73392 A7 2.00337 -0.00007 0.00000 -0.00074 -0.00074 2.00263 A8 1.77574 -0.00012 0.00000 -0.00107 -0.00106 1.77468 A9 1.55069 0.00009 0.00000 0.00033 0.00033 1.55102 A10 2.06904 -0.00035 0.00000 -0.00265 -0.00265 2.06639 A11 2.11201 0.00016 0.00000 0.00266 0.00265 2.11466 A12 2.08871 0.00018 0.00000 -0.00005 -0.00005 2.08867 A13 2.11338 -0.00007 0.00000 0.00149 0.00149 2.11487 A14 2.09593 0.00020 0.00000 -0.00095 -0.00095 2.09498 A15 1.73208 -0.00008 0.00000 0.00204 0.00203 1.73411 A16 2.00407 -0.00018 0.00000 -0.00150 -0.00150 2.00257 A17 1.55217 0.00019 0.00000 0.00014 0.00014 1.55231 A18 1.77391 -0.00001 0.00000 0.00023 0.00024 1.77415 A19 1.57029 0.00019 0.00000 0.00242 0.00242 1.57271 A20 1.58738 0.00026 0.00000 0.00038 0.00038 1.58775 A21 1.91927 -0.00033 0.00000 0.00014 0.00013 1.91940 A22 2.01344 -0.00010 0.00000 -0.00159 -0.00159 2.01185 A23 2.09512 0.00020 0.00000 -0.00063 -0.00063 2.09449 A24 2.09298 -0.00014 0.00000 0.00087 0.00087 2.09385 A25 1.91765 -0.00007 0.00000 0.00048 0.00048 1.91813 A26 1.58276 0.00008 0.00000 0.00177 0.00177 1.58453 A27 1.57668 0.00011 0.00000 -0.00112 -0.00112 1.57556 A28 2.09337 -0.00006 0.00000 0.00111 0.00111 2.09448 A29 2.09460 0.00011 0.00000 -0.00025 -0.00025 2.09435 A30 2.01356 -0.00011 0.00000 -0.00146 -0.00146 2.01210 D1 -0.00752 0.00005 0.00000 -0.00312 -0.00312 -0.01064 D2 2.72157 -0.00024 0.00000 -0.00537 -0.00536 2.71620 D3 -1.91671 0.00004 0.00000 -0.00298 -0.00299 -1.91969 D4 2.95493 0.00007 0.00000 -0.00329 -0.00329 2.95164 D5 -0.59917 -0.00022 0.00000 -0.00553 -0.00553 -0.60470 D6 1.04575 0.00006 0.00000 -0.00315 -0.00315 1.04259 D7 0.00099 -0.00004 0.00000 -0.00088 -0.00088 0.00011 D8 2.96665 0.00000 0.00000 -0.00116 -0.00117 2.96548 D9 -2.96353 -0.00008 0.00000 -0.00085 -0.00085 -2.96437 D10 0.00214 -0.00004 0.00000 -0.00113 -0.00113 0.00100 D11 -0.91069 0.00007 0.00000 0.00495 0.00495 -0.90574 D12 1.22471 0.00002 0.00000 0.00705 0.00705 1.23176 D13 -3.04479 -0.00008 0.00000 0.00560 0.00560 -3.03920 D14 -3.06643 0.00012 0.00000 0.00613 0.00613 -3.06030 D15 -0.93102 0.00007 0.00000 0.00823 0.00823 -0.92279 D16 1.08266 -0.00003 0.00000 0.00678 0.00678 1.08943 D17 1.20802 0.00018 0.00000 0.00690 0.00690 1.21491 D18 -2.93977 0.00013 0.00000 0.00900 0.00900 -2.93077 D19 -0.92608 0.00003 0.00000 0.00754 0.00754 -0.91854 D20 0.59930 0.00011 0.00000 0.00578 0.00578 0.60508 D21 -2.95523 -0.00006 0.00000 0.00275 0.00275 -2.95248 D22 -1.04764 -0.00005 0.00000 0.00404 0.00405 -1.04359 D23 -2.72018 0.00010 0.00000 0.00524 0.00524 -2.71494 D24 0.00848 -0.00007 0.00000 0.00221 0.00221 0.01069 D25 1.91607 -0.00006 0.00000 0.00350 0.00350 1.91957 D26 3.04023 -0.00018 0.00000 -0.00362 -0.00361 3.03662 D27 -1.22946 -0.00028 0.00000 -0.00515 -0.00515 -1.23461 D28 0.90793 -0.00040 0.00000 -0.00400 -0.00400 0.90393 D29 0.92235 -0.00014 0.00000 -0.00532 -0.00531 0.91704 D30 2.93584 -0.00023 0.00000 -0.00685 -0.00685 2.92899 D31 -1.20995 -0.00036 0.00000 -0.00570 -0.00570 -1.21565 D32 -1.08729 0.00001 0.00000 -0.00383 -0.00383 -1.09112 D33 0.92620 -0.00009 0.00000 -0.00537 -0.00537 0.92083 D34 3.06359 -0.00022 0.00000 -0.00422 -0.00421 3.05938 D35 0.00271 -0.00018 0.00000 -0.00146 -0.00146 0.00125 D36 -1.79287 -0.00020 0.00000 -0.00457 -0.00457 -1.79743 D37 1.79123 -0.00004 0.00000 -0.00267 -0.00267 1.78856 D38 -1.77914 -0.00030 0.00000 -0.00428 -0.00427 -1.78341 D39 2.70848 -0.00032 0.00000 -0.00739 -0.00739 2.70109 D40 0.00939 -0.00016 0.00000 -0.00549 -0.00549 0.00390 D41 1.80498 -0.00015 0.00000 -0.00045 -0.00045 1.80453 D42 0.00941 -0.00017 0.00000 -0.00356 -0.00356 0.00585 D43 -2.68968 -0.00001 0.00000 -0.00166 -0.00166 -2.69134 Item Value Threshold Converged? Maximum Force 0.002600 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.016843 0.001800 NO RMS Displacement 0.004913 0.001200 NO Predicted change in Energy=-2.832899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251842 0.705485 -0.284673 2 1 0 -1.838901 1.231952 -1.054127 3 6 0 -0.374656 1.416973 0.511661 4 1 0 -0.258413 2.500295 0.368654 5 1 0 -0.080043 1.049351 1.506530 6 6 0 -1.259201 -0.691755 -0.283928 7 1 0 -1.851647 -1.213000 -1.052821 8 6 0 -0.389962 -1.411117 0.514402 9 1 0 -0.093684 -1.044088 1.509133 10 1 0 -0.284499 -2.495924 0.374302 11 6 0 1.451287 -0.699714 -0.253176 12 1 0 1.993212 -1.251493 0.529570 13 1 0 1.293931 -1.250090 -1.192177 14 6 0 1.459172 0.683665 -0.256001 15 1 0 1.302649 1.232575 -1.195957 16 1 0 2.010411 1.232218 0.522363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101756 0.000000 3 C 1.381962 2.151729 0.000000 4 H 2.152924 2.476074 1.098885 0.000000 5 H 2.167894 3.111895 1.100775 1.852515 0.000000 6 C 1.397260 2.151722 2.421180 3.408316 2.761812 7 H 2.151837 2.444986 3.397921 4.283404 3.847999 8 C 2.421025 3.397870 2.828132 3.916336 2.671005 9 H 2.760449 3.846615 2.670341 3.726993 2.093486 10 H 3.408668 4.284114 3.916345 4.996290 3.727293 11 C 3.046717 3.898487 2.898174 3.681006 2.915607 12 H 3.875968 4.833289 3.567608 4.378540 3.247571 13 H 3.335986 3.999279 3.577775 4.348718 3.802401 14 C 2.711254 3.437283 2.118956 2.576904 2.368422 15 H 2.762914 3.144751 2.400691 2.547947 3.041191 16 H 3.401625 4.159631 2.392237 2.603691 2.317762 6 7 8 9 10 6 C 0.000000 7 H 1.101765 0.000000 8 C 1.382168 2.152200 0.000000 9 H 2.167403 3.111684 1.100900 0.000000 10 H 2.153679 2.477605 1.098889 1.852587 0.000000 11 C 2.710674 3.436899 2.117893 2.368811 2.575471 12 H 3.399011 4.157930 2.388562 2.314670 2.600132 13 H 2.766792 3.148882 2.402882 3.043845 2.549000 14 C 3.046656 3.897921 2.898436 2.917567 3.680687 15 H 3.331354 3.993860 3.574824 3.801376 4.345855 16 H 3.878420 4.834852 3.570584 3.253076 4.380362 11 12 13 14 15 11 C 0.000000 12 H 1.100379 0.000000 13 H 1.099726 1.858335 0.000000 14 C 1.383404 2.155726 2.154794 0.000000 15 H 2.155150 3.102405 2.482683 1.099690 0.000000 16 H 2.155560 2.483781 3.100781 1.100284 1.858373 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 -1.256153 0.696990 -0.286192 2 1 0 -1.845427 1.220341 -1.056078 3 6 0 -0.385241 1.413509 0.512515 4 1 0 -0.276128 2.497763 0.370962 5 1 0 -0.089885 1.046745 1.507480 6 6 0 -1.253993 -0.700268 -0.287068 7 1 0 -1.841517 -1.224641 -1.057610 8 6 0 -0.381283 -1.414621 0.511972 9 1 0 -0.089268 -1.046741 1.507649 10 1 0 -0.268185 -2.498521 0.370809 11 6 0 1.456428 -0.689801 -0.251522 12 1 0 2.000717 -1.238787 0.531547 13 1 0 1.304482 -1.240143 -1.191434 14 6 0 1.454893 0.693602 -0.252740 15 1 0 1.296293 1.242527 -1.192339 16 1 0 2.001008 1.244990 0.527231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768020 3.8592456 2.4546297 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 142.2029524212 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000163 0.000177 -0.002604 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655535951 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0052 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 -0.000072730 -0.000161824 -0.000110620 2 1 -0.000040152 0.000056269 -0.000028926 3 6 0.000366638 -0.000015527 0.000043996 4 1 0.000029522 0.000002116 -0.000000894 5 1 -0.000040045 0.000022132 0.000018752 6 6 -0.000011391 0.000032285 0.000049131 7 1 -0.000000559 -0.000052817 -0.000010788 8 6 0.000213150 0.000168748 -0.000057602 9 1 0.000000534 -0.000067216 -0.000022881 10 1 -0.000018643 0.000032820 -0.000046261 11 6 -0.000175937 0.000020516 0.000141224 12 1 0.000108644 0.000120623 -0.000128913 13 1 -0.000064718 0.000007492 0.000074016 14 6 -0.000369347 -0.000057895 0.000119236 15 1 0.000173646 -0.000060166 -0.000021032 16 1 -0.000098614 -0.000047555 -0.000018438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369347 RMS 0.000110503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258382 RMS 0.000060630 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 14 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05666 0.00116 0.00774 0.01682 0.02247 Eigenvalues --- 0.02591 0.03670 0.04275 0.04869 0.05064 Eigenvalues --- 0.05372 0.05595 0.06413 0.07473 0.07623 Eigenvalues --- 0.08134 0.08251 0.08453 0.08851 0.08915 Eigenvalues --- 0.09260 0.09899 0.11293 0.15756 0.15949 Eigenvalues --- 0.19437 0.20221 0.20503 0.33478 0.33579 Eigenvalues --- 0.33609 0.33614 0.33641 0.33694 0.33715 Eigenvalues --- 0.33813 0.33897 0.34026 0.45498 0.46849 Eigenvalues --- 0.48447 0.65976 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D20 D5 1 0.52679 0.51071 -0.31566 -0.19551 0.18383 D23 A20 D2 A17 D41 1 -0.17040 -0.15588 0.15253 -0.14234 -0.14088 RFO step: Lambda0=8.669855034D-07 Lambda=-4.34248385D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383179 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08202 0.00007 0.00000 0.00055 0.00055 2.08257 R2 2.61153 0.00018 0.00000 -0.00006 -0.00006 2.61147 R3 2.64044 -0.00004 0.00000 0.00088 0.00088 2.64132 R4 2.07659 0.00001 0.00000 0.00013 0.00013 2.07673 R5 2.08016 0.00000 0.00000 -0.00010 -0.00010 2.08006 R6 4.00425 -0.00026 0.00000 0.00247 0.00247 4.00671 R7 2.08203 0.00003 0.00000 0.00034 0.00034 2.08238 R8 2.61192 -0.00004 0.00000 -0.00081 -0.00081 2.61111 R9 2.08040 -0.00004 0.00000 -0.00034 -0.00034 2.08006 R10 2.07660 -0.00003 0.00000 -0.00004 -0.00004 2.07656 R11 4.00224 -0.00022 0.00000 0.00043 0.00043 4.00267 R12 2.07941 -0.00010 0.00000 -0.00043 -0.00043 2.07899 R13 2.07818 -0.00006 0.00000 -0.00035 -0.00035 2.07783 R14 2.61426 -0.00023 0.00000 -0.00194 -0.00194 2.61232 R15 2.07811 -0.00004 0.00000 -0.00038 -0.00038 2.07773 R16 2.07924 -0.00009 0.00000 -0.00037 -0.00037 2.07886 A1 2.08821 0.00000 0.00000 -0.00019 -0.00019 2.08803 A2 2.06622 0.00004 0.00000 -0.00010 -0.00010 2.06612 A3 2.11515 -0.00005 0.00000 0.00049 0.00049 2.11564 A4 2.09405 0.00000 0.00000 -0.00005 -0.00005 2.09400 A5 2.11617 0.00001 0.00000 0.00068 0.00068 2.11685 A6 1.73392 -0.00004 0.00000 0.00079 0.00078 1.73470 A7 2.00263 -0.00001 0.00000 0.00006 0.00005 2.00269 A8 1.77468 0.00001 0.00000 -0.00134 -0.00133 1.77334 A9 1.55102 0.00003 0.00000 -0.00123 -0.00123 1.54979 A10 2.06639 0.00005 0.00000 0.00004 0.00005 2.06643 A11 2.11466 -0.00002 0.00000 0.00069 0.00069 2.11535 A12 2.08867 -0.00004 0.00000 -0.00075 -0.00075 2.08792 A13 2.11487 0.00004 0.00000 0.00170 0.00170 2.11657 A14 2.09498 -0.00004 0.00000 -0.00142 -0.00141 2.09357 A15 1.73411 0.00002 0.00000 0.00021 0.00021 1.73432 A16 2.00257 0.00000 0.00000 0.00009 0.00009 2.00266 A17 1.55231 -0.00001 0.00000 -0.00061 -0.00061 1.55171 A18 1.77415 0.00000 0.00000 -0.00035 -0.00035 1.77380 A19 1.57271 0.00008 0.00000 0.00110 0.00110 1.57381 A20 1.58775 -0.00003 0.00000 -0.00039 -0.00038 1.58737 A21 1.91940 0.00000 0.00000 -0.00019 -0.00020 1.91921 A22 2.01185 0.00001 0.00000 -0.00028 -0.00028 2.01157 A23 2.09449 -0.00006 0.00000 -0.00113 -0.00113 2.09336 A24 2.09385 0.00003 0.00000 0.00118 0.00118 2.09503 A25 1.91813 0.00008 0.00000 0.00126 0.00125 1.91938 A26 1.58453 0.00004 0.00000 0.00028 0.00028 1.58481 A27 1.57556 -0.00005 0.00000 -0.00195 -0.00195 1.57361 A28 2.09448 -0.00003 0.00000 0.00109 0.00109 2.09557 A29 2.09435 -0.00002 0.00000 -0.00085 -0.00085 2.09350 A30 2.01210 0.00001 0.00000 -0.00012 -0.00012 2.01198 D1 -0.01064 -0.00003 0.00000 -0.00391 -0.00391 -0.01455 D2 2.71620 -0.00002 0.00000 -0.00197 -0.00197 2.71424 D3 -1.91969 -0.00001 0.00000 -0.00280 -0.00280 -1.92249 D4 2.95164 -0.00003 0.00000 -0.00259 -0.00259 2.94905 D5 -0.60470 -0.00003 0.00000 -0.00065 -0.00065 -0.60535 D6 1.04259 -0.00002 0.00000 -0.00147 -0.00147 1.04112 D7 0.00011 0.00000 0.00000 -0.00082 -0.00082 -0.00072 D8 2.96548 -0.00003 0.00000 -0.00099 -0.00099 2.96449 D9 -2.96437 0.00001 0.00000 -0.00212 -0.00212 -2.96649 D10 0.00100 -0.00002 0.00000 -0.00229 -0.00229 -0.00129 D11 -0.90574 -0.00003 0.00000 0.00676 0.00676 -0.89898 D12 1.23176 -0.00002 0.00000 0.00838 0.00838 1.24014 D13 -3.03920 0.00000 0.00000 0.00823 0.00823 -3.03097 D14 -3.06030 -0.00002 0.00000 0.00698 0.00698 -3.05331 D15 -0.92279 -0.00001 0.00000 0.00860 0.00860 -0.91419 D16 1.08943 0.00000 0.00000 0.00845 0.00845 1.09789 D17 1.21491 -0.00002 0.00000 0.00729 0.00729 1.22221 D18 -2.93077 -0.00001 0.00000 0.00891 0.00891 -2.92186 D19 -0.91854 0.00001 0.00000 0.00876 0.00876 -0.90978 D20 0.60508 0.00003 0.00000 0.00111 0.00111 0.60619 D21 -2.95248 0.00002 0.00000 0.00215 0.00216 -2.95032 D22 -1.04359 0.00002 0.00000 0.00134 0.00134 -1.04225 D23 -2.71494 0.00001 0.00000 0.00102 0.00102 -2.71392 D24 0.01069 0.00000 0.00000 0.00206 0.00206 0.01275 D25 1.91957 0.00000 0.00000 0.00124 0.00125 1.92082 D26 3.03662 0.00000 0.00000 0.00346 0.00346 3.04007 D27 -1.23461 0.00002 0.00000 0.00320 0.00319 -1.23142 D28 0.90393 0.00003 0.00000 0.00426 0.00426 0.90819 D29 0.91704 -0.00004 0.00000 0.00183 0.00183 0.91886 D30 2.92899 -0.00002 0.00000 0.00156 0.00156 2.93055 D31 -1.21565 -0.00001 0.00000 0.00263 0.00263 -1.21302 D32 -1.09112 -0.00004 0.00000 0.00190 0.00190 -1.08923 D33 0.92083 -0.00002 0.00000 0.00163 0.00163 0.92246 D34 3.05938 -0.00001 0.00000 0.00270 0.00270 3.06208 D35 0.00125 0.00003 0.00000 -0.00655 -0.00655 -0.00530 D36 -1.79743 -0.00007 0.00000 -0.00830 -0.00830 -1.80573 D37 1.78856 0.00001 0.00000 -0.00858 -0.00858 1.77998 D38 -1.78341 -0.00005 0.00000 -0.00723 -0.00723 -1.79065 D39 2.70109 -0.00014 0.00000 -0.00899 -0.00899 2.69210 D40 0.00390 -0.00007 0.00000 -0.00926 -0.00926 -0.00536 D41 1.80453 0.00000 0.00000 -0.00656 -0.00657 1.79797 D42 0.00585 -0.00009 0.00000 -0.00832 -0.00832 -0.00247 D43 -2.69134 -0.00002 0.00000 -0.00859 -0.00860 -2.69994 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014576 0.001800 NO RMS Displacement 0.003832 0.001200 NO Predicted change in Energy=-1.735732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252588 0.705082 -0.285231 2 1 0 -1.840795 1.230161 -1.055174 3 6 0 -0.375855 1.418651 0.509688 4 1 0 -0.258330 2.501377 0.362732 5 1 0 -0.081235 1.054194 1.505658 6 6 0 -1.259791 -0.692622 -0.281994 7 1 0 -1.853795 -1.215423 -1.048889 8 6 0 -0.389382 -1.411065 0.515146 9 1 0 -0.090597 -1.044933 1.509258 10 1 0 -0.284195 -2.495708 0.373734 11 6 0 1.450893 -0.699512 -0.255258 12 1 0 1.995120 -1.253310 0.524138 13 1 0 1.290448 -1.247619 -1.194843 14 6 0 1.460335 0.682834 -0.253520 15 1 0 1.309786 1.235915 -1.191768 16 1 0 2.007796 1.227312 0.530076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102047 0.000000 3 C 1.381933 2.151829 0.000000 4 H 2.152924 2.476014 1.098956 0.000000 5 H 2.168232 3.112053 1.100721 1.852561 0.000000 6 C 1.397726 2.152316 2.421896 3.408846 2.763343 7 H 2.152432 2.445627 3.398796 4.284015 3.849525 8 C 2.421530 3.398320 2.829754 3.917603 2.674616 9 H 2.762782 3.849097 2.673903 3.730813 2.099150 10 H 3.408383 4.283326 3.917792 4.997164 3.731521 11 C 3.046734 3.898552 2.899787 3.680902 2.919542 12 H 3.877884 4.834883 3.572269 4.381982 3.255642 13 H 3.332787 3.995445 3.576449 4.345080 3.804282 14 C 2.713200 3.440882 2.120261 2.576950 2.368344 15 H 2.769360 3.153546 2.402026 2.544966 3.040406 16 H 3.401111 4.162292 2.391406 2.605105 2.312095 6 7 8 9 10 6 C 0.000000 7 H 1.101948 0.000000 8 C 1.381740 2.151508 0.000000 9 H 2.167884 3.111599 1.100720 0.000000 10 H 2.152414 2.475202 1.098869 1.852470 0.000000 11 C 2.710824 3.437582 2.118123 2.368337 2.575361 12 H 3.399804 4.158124 2.389732 2.316052 2.600280 13 H 2.764965 3.147793 2.402626 3.043112 2.549051 14 C 3.048242 3.901211 2.897709 2.915125 3.679669 15 H 3.339112 4.004712 3.578720 3.802483 4.349320 16 H 3.875917 4.834456 3.564789 3.244248 4.374763 11 12 13 14 15 11 C 0.000000 12 H 1.100152 0.000000 13 H 1.099538 1.857819 0.000000 14 C 1.382379 2.153927 2.154437 0.000000 15 H 2.154725 3.100042 2.483611 1.099487 0.000000 16 H 2.153959 2.480661 3.100841 1.100087 1.857966 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 -1.257469 0.695350 -0.286767 2 1 0 -1.848416 1.216737 -1.057119 3 6 0 -0.387728 1.414797 0.510532 4 1 0 -0.278412 2.498583 0.365062 5 1 0 -0.092007 1.051462 1.506586 6 6 0 -1.253753 -0.702370 -0.285195 7 1 0 -1.842313 -1.228879 -1.053748 8 6 0 -0.379149 -1.414943 0.512622 9 1 0 -0.084969 -1.047676 1.507688 10 1 0 -0.265241 -2.498562 0.370112 11 6 0 1.456851 -0.688112 -0.253710 12 1 0 2.004029 -1.238573 0.525984 13 1 0 1.302335 -1.236332 -1.194223 14 6 0 1.455486 0.694263 -0.250322 15 1 0 1.302257 1.247272 -1.188178 16 1 0 1.997307 1.242064 0.534876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761621 3.8577084 2.4528230 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 142.1918656752 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000025 -0.000533 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656759687 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0052 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 -0.000002877 -0.000150019 0.000075943 2 1 0.000114592 -0.000074083 0.000059147 3 6 -0.000073037 -0.000101921 -0.000160636 4 1 -0.000033240 -0.000032216 0.000046751 5 1 -0.000036957 -0.000073046 -0.000019688 6 6 -0.000130341 0.000417951 -0.000079607 7 1 0.000068867 0.000073066 -0.000001712 8 6 0.000011403 -0.000078764 0.000073417 9 1 0.000021944 0.000072682 0.000004488 10 1 0.000023515 -0.000060815 0.000039863 11 6 0.000126863 -0.000510616 -0.000029278 12 1 -0.000006853 -0.000115348 0.000100321 13 1 -0.000043551 -0.000027639 -0.000083227 14 6 -0.000052623 0.000525573 0.000006903 15 1 -0.000077825 0.000019741 -0.000076570 16 1 0.000090120 0.000115453 0.000043884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525573 RMS 0.000141436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580579 RMS 0.000090841 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 14 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05492 0.00055 0.01204 0.01680 0.02233 Eigenvalues --- 0.02590 0.03457 0.04230 0.04865 0.05073 Eigenvalues --- 0.05368 0.05592 0.06385 0.07385 0.07621 Eigenvalues --- 0.08074 0.08258 0.08435 0.08854 0.08875 Eigenvalues --- 0.09233 0.09875 0.11248 0.15760 0.15962 Eigenvalues --- 0.19420 0.20193 0.20497 0.33478 0.33581 Eigenvalues --- 0.33609 0.33614 0.33640 0.33693 0.33715 Eigenvalues --- 0.33818 0.33897 0.34063 0.45609 0.46925 Eigenvalues --- 0.48515 0.66520 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D20 D5 1 0.51974 0.51261 -0.31075 -0.19203 0.18440 D23 A20 D2 A17 A27 1 -0.16887 -0.15857 0.15793 -0.14823 -0.14426 RFO step: Lambda0=7.414997719D-08 Lambda=-4.16187758D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312046 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08257 -0.00014 0.00000 -0.00034 -0.00034 2.08223 R2 2.61147 -0.00022 0.00000 -0.00002 -0.00002 2.61145 R3 2.64132 -0.00035 0.00000 -0.00041 -0.00041 2.64091 R4 2.07673 -0.00004 0.00000 -0.00011 -0.00011 2.07662 R5 2.08006 0.00000 0.00000 0.00009 0.00009 2.08015 R6 4.00671 -0.00001 0.00000 -0.00191 -0.00191 4.00480 R7 2.08238 -0.00007 0.00000 -0.00019 -0.00019 2.08219 R8 2.61111 0.00016 0.00000 0.00031 0.00031 2.61142 R9 2.08006 0.00003 0.00000 0.00012 0.00012 2.08018 R10 2.07656 0.00006 0.00000 0.00003 0.00003 2.07659 R11 4.00267 0.00001 0.00000 0.00108 0.00108 4.00375 R12 2.07899 0.00013 0.00000 0.00016 0.00016 2.07914 R13 2.07783 0.00009 0.00000 0.00018 0.00018 2.07801 R14 2.61232 0.00058 0.00000 0.00100 0.00100 2.61332 R15 2.07773 0.00009 0.00000 0.00026 0.00026 2.07799 R16 2.07886 0.00013 0.00000 0.00020 0.00020 2.07906 A1 2.08803 -0.00002 0.00000 0.00024 0.00024 2.08827 A2 2.06612 -0.00002 0.00000 0.00019 0.00019 2.06631 A3 2.11564 0.00005 0.00000 -0.00057 -0.00057 2.11507 A4 2.09400 -0.00001 0.00000 0.00036 0.00036 2.09436 A5 2.11685 -0.00003 0.00000 -0.00062 -0.00062 2.11624 A6 1.73470 0.00007 0.00000 -0.00088 -0.00088 1.73382 A7 2.00269 0.00002 0.00000 -0.00012 -0.00012 2.00257 A8 1.77334 -0.00004 0.00000 0.00074 0.00074 1.77408 A9 1.54979 0.00002 0.00000 0.00109 0.00109 1.55088 A10 2.06643 -0.00005 0.00000 -0.00004 -0.00004 2.06639 A11 2.11535 0.00004 0.00000 -0.00036 -0.00036 2.11499 A12 2.08792 0.00002 0.00000 0.00036 0.00036 2.08827 A13 2.11657 -0.00004 0.00000 -0.00059 -0.00059 2.11598 A14 2.09357 0.00005 0.00000 0.00076 0.00076 2.09433 A15 1.73432 0.00000 0.00000 -0.00037 -0.00037 1.73396 A16 2.00266 0.00000 0.00000 -0.00009 -0.00009 2.00257 A17 1.55171 0.00002 0.00000 -0.00016 -0.00016 1.55155 A18 1.77380 -0.00005 0.00000 0.00022 0.00022 1.77403 A19 1.57381 0.00000 0.00000 -0.00007 -0.00007 1.57374 A20 1.58737 0.00005 0.00000 -0.00096 -0.00095 1.58641 A21 1.91921 -0.00012 0.00000 -0.00004 -0.00004 1.91917 A22 2.01157 -0.00001 0.00000 0.00026 0.00025 2.01182 A23 2.09336 0.00006 0.00000 0.00076 0.00076 2.09412 A24 2.09503 -0.00002 0.00000 -0.00055 -0.00055 2.09448 A25 1.91938 -0.00008 0.00000 -0.00075 -0.00076 1.91862 A26 1.58481 0.00000 0.00000 0.00076 0.00077 1.58558 A27 1.57361 0.00005 0.00000 0.00055 0.00056 1.57417 A28 2.09557 0.00000 0.00000 -0.00096 -0.00096 2.09461 A29 2.09350 0.00002 0.00000 0.00077 0.00077 2.09427 A30 2.01198 -0.00001 0.00000 -0.00002 -0.00002 2.01196 D1 -0.01455 0.00005 0.00000 0.00300 0.00300 -0.01155 D2 2.71424 0.00000 0.00000 0.00193 0.00193 2.71617 D3 -1.92249 0.00006 0.00000 0.00255 0.00255 -1.91993 D4 2.94905 0.00007 0.00000 0.00211 0.00211 2.95116 D5 -0.60535 0.00002 0.00000 0.00104 0.00104 -0.60431 D6 1.04112 0.00008 0.00000 0.00166 0.00166 1.04278 D7 -0.00072 -0.00001 0.00000 0.00099 0.00099 0.00027 D8 2.96449 0.00002 0.00000 0.00072 0.00072 2.96521 D9 -2.96649 -0.00002 0.00000 0.00186 0.00186 -2.96463 D10 -0.00129 0.00000 0.00000 0.00160 0.00160 0.00031 D11 -0.89898 -0.00001 0.00000 -0.00604 -0.00604 -0.90502 D12 1.24014 -0.00002 0.00000 -0.00694 -0.00694 1.23321 D13 -3.03097 -0.00003 0.00000 -0.00694 -0.00694 -3.03790 D14 -3.05331 0.00000 0.00000 -0.00636 -0.00636 -3.05967 D15 -0.91419 -0.00002 0.00000 -0.00726 -0.00726 -0.92145 D16 1.09789 -0.00003 0.00000 -0.00726 -0.00726 1.09062 D17 1.22221 -0.00003 0.00000 -0.00653 -0.00653 1.21567 D18 -2.92186 -0.00004 0.00000 -0.00743 -0.00743 -2.92929 D19 -0.90978 -0.00005 0.00000 -0.00743 -0.00743 -0.91722 D20 0.60619 -0.00006 0.00000 -0.00143 -0.00143 0.60476 D21 -2.95032 -0.00004 0.00000 -0.00121 -0.00120 -2.95153 D22 -1.04225 -0.00008 0.00000 -0.00089 -0.00089 -1.04314 D23 -2.71392 -0.00004 0.00000 -0.00174 -0.00174 -2.71567 D24 0.01275 -0.00002 0.00000 -0.00152 -0.00152 0.01123 D25 1.92082 -0.00006 0.00000 -0.00120 -0.00120 1.91962 D26 3.04007 -0.00001 0.00000 -0.00302 -0.00302 3.03706 D27 -1.23142 -0.00002 0.00000 -0.00277 -0.00277 -1.23419 D28 0.90819 -0.00005 0.00000 -0.00381 -0.00381 0.90439 D29 0.91886 0.00003 0.00000 -0.00236 -0.00236 0.91650 D30 2.93055 0.00002 0.00000 -0.00212 -0.00212 2.92844 D31 -1.21302 -0.00001 0.00000 -0.00315 -0.00315 -1.21617 D32 -1.08923 0.00003 0.00000 -0.00225 -0.00225 -1.09148 D33 0.92246 0.00002 0.00000 -0.00201 -0.00201 0.92046 D34 3.06208 -0.00001 0.00000 -0.00304 -0.00304 3.05904 D35 -0.00530 -0.00003 0.00000 0.00574 0.00574 0.00044 D36 -1.80573 0.00003 0.00000 0.00578 0.00578 -1.79996 D37 1.77998 -0.00001 0.00000 0.00632 0.00632 1.78630 D38 -1.79065 0.00002 0.00000 0.00548 0.00548 -1.78517 D39 2.69210 0.00007 0.00000 0.00551 0.00551 2.69762 D40 -0.00536 0.00004 0.00000 0.00605 0.00605 0.00069 D41 1.79797 -0.00005 0.00000 0.00423 0.00423 1.80219 D42 -0.00247 0.00000 0.00000 0.00426 0.00426 0.00179 D43 -2.69994 -0.00003 0.00000 0.00480 0.00480 -2.69514 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.011703 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-2.043846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251928 0.705564 -0.284860 2 1 0 -1.839031 1.231795 -1.054600 3 6 0 -0.374964 1.417308 0.511416 4 1 0 -0.257964 2.500491 0.367871 5 1 0 -0.080425 1.050016 1.506420 6 6 0 -1.259381 -0.691924 -0.283362 7 1 0 -1.851826 -1.213586 -1.052094 8 6 0 -0.390263 -1.411167 0.514754 9 1 0 -0.092637 -1.044797 1.509195 10 1 0 -0.284999 -2.495881 0.373834 11 6 0 1.451477 -0.699420 -0.253536 12 1 0 1.994538 -1.251077 0.528305 13 1 0 1.292461 -1.249929 -1.192073 14 6 0 1.459205 0.683465 -0.255737 15 1 0 1.304666 1.232858 -1.195662 16 1 0 2.008884 1.231617 0.523883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101866 0.000000 3 C 1.381920 2.151817 0.000000 4 H 2.153088 2.476446 1.098899 0.000000 5 H 2.167891 3.112003 1.100768 1.852482 0.000000 6 C 1.397509 2.152092 2.421307 3.408586 2.761813 7 H 2.152129 2.445416 3.398130 4.283814 3.848083 8 C 2.421239 3.398095 2.828519 3.916650 2.671483 9 H 2.761585 3.847832 2.671560 3.728138 2.094850 10 H 3.408530 4.283808 3.916640 4.996448 3.728000 11 C 3.046860 3.898556 2.898547 3.680729 2.916281 12 H 3.876754 4.833891 3.568628 4.378786 3.249186 13 H 3.334802 3.998012 3.577197 4.347746 3.802160 14 C 2.711379 3.437617 2.119251 2.576653 2.368547 15 H 2.764737 3.146861 2.401935 2.548204 3.041899 16 H 3.400543 4.159094 2.391102 2.602495 2.315938 6 7 8 9 10 6 C 0.000000 7 H 1.101848 0.000000 8 C 1.381906 2.151794 0.000000 9 H 2.167734 3.111822 1.100782 0.000000 10 H 2.153041 2.476388 1.098882 1.852483 0.000000 11 C 2.711032 3.437131 2.118692 2.368711 2.576084 12 H 3.399919 4.158555 2.390207 2.315383 2.601862 13 H 2.765687 3.147611 2.402252 3.042601 2.548105 14 C 3.046829 3.898193 2.898563 2.917205 3.680604 15 H 3.333379 3.996141 3.576195 3.802159 4.346705 16 H 3.877269 4.834025 3.569355 3.251044 4.379344 11 12 13 14 15 11 C 0.000000 12 H 1.100235 0.000000 13 H 1.099635 1.858121 0.000000 14 C 1.382908 2.154937 2.154655 0.000000 15 H 2.154728 3.101276 2.482819 1.099624 0.000000 16 H 2.154991 2.482739 3.100941 1.100193 1.858160 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 -1.255616 0.698007 -0.286476 2 1 0 -1.844471 1.221626 -1.056660 3 6 0 -0.384455 1.414064 0.512300 4 1 0 -0.273754 2.498112 0.370301 5 1 0 -0.089539 1.047331 1.507398 6 6 0 -1.254606 -0.699501 -0.286705 7 1 0 -1.842456 -1.223789 -1.057175 8 6 0 -0.382625 -1.414454 0.512142 9 1 0 -0.089065 -1.047518 1.507583 10 1 0 -0.270531 -2.498335 0.370089 11 6 0 1.456188 -0.690617 -0.251851 12 1 0 2.001134 -1.239942 0.530321 13 1 0 1.302248 -1.240918 -1.191355 14 6 0 1.455542 0.692291 -0.252342 15 1 0 1.299418 1.241900 -1.191878 16 1 0 2.000447 1.242797 0.528969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764973 3.8586687 2.4542162 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 142.2003786735 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 0.000057 0.000907 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654695340 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0052 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 -0.000020526 -0.000104970 -0.000007221 2 1 0.000021990 -0.000003145 0.000011502 3 6 0.000079827 -0.000028376 -0.000027281 4 1 -0.000004839 -0.000009394 -0.000002752 5 1 -0.000020814 -0.000003694 0.000002972 6 6 -0.000042330 0.000141859 -0.000011804 7 1 0.000011326 0.000005000 0.000004267 8 6 0.000068228 0.000013991 -0.000003563 9 1 0.000003231 0.000001707 -0.000001365 10 1 0.000005484 -0.000006651 -0.000006272 11 6 -0.000013734 -0.000139850 0.000034079 12 1 0.000032097 0.000003922 -0.000007065 13 1 -0.000032197 -0.000005384 -0.000003120 14 6 -0.000115274 0.000130373 0.000021114 15 1 0.000032418 -0.000003612 -0.000021942 16 1 -0.000004888 0.000008222 0.000018450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141859 RMS 0.000046463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115042 RMS 0.000021605 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 14 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06200 0.00136 0.01195 0.01614 0.02112 Eigenvalues --- 0.02590 0.02882 0.04175 0.04752 0.05052 Eigenvalues --- 0.05364 0.05568 0.06381 0.07231 0.07604 Eigenvalues --- 0.07999 0.08261 0.08449 0.08775 0.08854 Eigenvalues --- 0.09388 0.09805 0.11182 0.15740 0.15945 Eigenvalues --- 0.19289 0.20107 0.20479 0.33479 0.33584 Eigenvalues --- 0.33606 0.33613 0.33640 0.33692 0.33714 Eigenvalues --- 0.33822 0.33897 0.34117 0.45398 0.47063 Eigenvalues --- 0.48612 0.67093 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D20 D23 1 0.52963 0.52356 -0.29720 -0.19637 -0.19195 D2 D5 A17 D37 A20 1 0.18271 0.18159 -0.14701 -0.14115 -0.13812 RFO step: Lambda0=1.300574187D-07 Lambda=-2.32682671D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052066 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08223 -0.00002 0.00000 -0.00007 -0.00007 2.08215 R2 2.61145 -0.00001 0.00000 -0.00017 -0.00017 2.61128 R3 2.64091 -0.00012 0.00000 -0.00009 -0.00009 2.64082 R4 2.07662 -0.00001 0.00000 -0.00003 -0.00003 2.07659 R5 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R6 4.00480 -0.00007 0.00000 0.00026 0.00026 4.00507 R7 2.08219 -0.00001 0.00000 -0.00004 -0.00004 2.08216 R8 2.61142 0.00004 0.00000 -0.00003 -0.00003 2.61139 R9 2.08018 0.00000 0.00000 -0.00002 -0.00002 2.08016 R10 2.07659 0.00001 0.00000 0.00003 0.00003 2.07662 R11 4.00375 -0.00006 0.00000 0.00059 0.00059 4.00434 R12 2.07914 0.00001 0.00000 0.00003 0.00003 2.07918 R13 2.07801 0.00001 0.00000 0.00004 0.00004 2.07805 R14 2.61332 0.00010 0.00000 0.00013 0.00013 2.61345 R15 2.07799 0.00001 0.00000 0.00004 0.00004 2.07803 R16 2.07906 0.00001 0.00000 0.00007 0.00007 2.07913 A1 2.08827 -0.00001 0.00000 0.00000 0.00000 2.08827 A2 2.06631 0.00001 0.00000 0.00003 0.00003 2.06634 A3 2.11507 0.00001 0.00000 -0.00002 -0.00002 2.11506 A4 2.09436 0.00000 0.00000 0.00005 0.00005 2.09441 A5 2.11624 -0.00001 0.00000 -0.00006 -0.00006 2.11617 A6 1.73382 0.00001 0.00000 0.00002 0.00002 1.73384 A7 2.00257 0.00000 0.00000 0.00003 0.00003 2.00260 A8 1.77408 -0.00001 0.00000 -0.00011 -0.00011 1.77398 A9 1.55088 0.00001 0.00000 0.00004 0.00004 1.55093 A10 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A11 2.11499 0.00000 0.00000 0.00005 0.00005 2.11504 A12 2.08827 0.00000 0.00000 -0.00002 -0.00002 2.08825 A13 2.11598 -0.00001 0.00000 0.00012 0.00012 2.11610 A14 2.09433 0.00000 0.00000 0.00004 0.00004 2.09437 A15 1.73396 0.00001 0.00000 -0.00022 -0.00022 1.73374 A16 2.00257 0.00000 0.00000 0.00002 0.00002 2.00260 A17 1.55155 0.00000 0.00000 -0.00017 -0.00017 1.55138 A18 1.77403 -0.00002 0.00000 -0.00006 -0.00006 1.77396 A19 1.57374 0.00003 0.00000 0.00005 0.00005 1.57379 A20 1.58641 0.00001 0.00000 -0.00029 -0.00029 1.58612 A21 1.91917 -0.00003 0.00000 -0.00028 -0.00028 1.91889 A22 2.01182 0.00000 0.00000 0.00004 0.00004 2.01186 A23 2.09412 0.00000 0.00000 0.00014 0.00014 2.09426 A24 2.09448 0.00000 0.00000 0.00004 0.00004 2.09452 A25 1.91862 0.00000 0.00000 0.00013 0.00013 1.91875 A26 1.58558 0.00001 0.00000 0.00008 0.00008 1.58565 A27 1.57417 0.00000 0.00000 -0.00017 -0.00017 1.57400 A28 2.09461 -0.00001 0.00000 -0.00001 -0.00001 2.09460 A29 2.09427 0.00000 0.00000 0.00005 0.00005 2.09431 A30 2.01196 0.00000 0.00000 -0.00006 -0.00006 2.01191 D1 -0.01155 0.00000 0.00000 -0.00004 -0.00004 -0.01159 D2 2.71617 -0.00001 0.00000 0.00001 0.00001 2.71618 D3 -1.91993 0.00001 0.00000 0.00006 0.00006 -1.91987 D4 2.95116 0.00001 0.00000 0.00006 0.00006 2.95122 D5 -0.60431 -0.00001 0.00000 0.00011 0.00011 -0.60420 D6 1.04278 0.00001 0.00000 0.00016 0.00016 1.04294 D7 0.00027 -0.00001 0.00000 -0.00006 -0.00006 0.00022 D8 2.96521 -0.00001 0.00000 -0.00016 -0.00016 2.96506 D9 -2.96463 0.00000 0.00000 -0.00015 -0.00015 -2.96478 D10 0.00031 -0.00001 0.00000 -0.00025 -0.00025 0.00006 D11 -0.90502 0.00000 0.00000 0.00069 0.00069 -0.90433 D12 1.23321 0.00000 0.00000 0.00074 0.00074 1.23395 D13 -3.03790 0.00000 0.00000 0.00068 0.00068 -3.03722 D14 -3.05967 0.00000 0.00000 0.00067 0.00067 -3.05901 D15 -0.92145 0.00000 0.00000 0.00072 0.00072 -0.92073 D16 1.09062 0.00000 0.00000 0.00066 0.00066 1.09129 D17 1.21567 -0.00001 0.00000 0.00063 0.00063 1.21631 D18 -2.92929 -0.00001 0.00000 0.00069 0.00069 -2.92860 D19 -0.91722 0.00000 0.00000 0.00063 0.00063 -0.91659 D20 0.60476 0.00000 0.00000 -0.00048 -0.00048 0.60428 D21 -2.95153 0.00000 0.00000 0.00004 0.00004 -2.95149 D22 -1.04314 -0.00001 0.00000 -0.00017 -0.00017 -1.04331 D23 -2.71567 -0.00001 0.00000 -0.00058 -0.00058 -2.71625 D24 0.01123 0.00000 0.00000 -0.00007 -0.00007 0.01117 D25 1.91962 -0.00001 0.00000 -0.00027 -0.00027 1.91935 D26 3.03706 -0.00001 0.00000 0.00096 0.00096 3.03802 D27 -1.23419 0.00000 0.00000 0.00100 0.00100 -1.23320 D28 0.90439 -0.00001 0.00000 0.00084 0.00084 0.90523 D29 0.91650 0.00000 0.00000 0.00088 0.00088 0.91739 D30 2.92844 0.00000 0.00000 0.00092 0.00092 2.92936 D31 -1.21617 -0.00001 0.00000 0.00077 0.00077 -1.21540 D32 -1.09148 0.00000 0.00000 0.00090 0.00090 -1.09058 D33 0.92046 0.00000 0.00000 0.00094 0.00094 0.92139 D34 3.05904 -0.00001 0.00000 0.00079 0.00079 3.05982 D35 0.00044 0.00000 0.00000 -0.00096 -0.00096 -0.00052 D36 -1.79996 -0.00001 0.00000 -0.00114 -0.00114 -1.80110 D37 1.78630 0.00000 0.00000 -0.00107 -0.00107 1.78523 D38 -1.78517 -0.00001 0.00000 -0.00092 -0.00092 -1.78608 D39 2.69762 -0.00002 0.00000 -0.00109 -0.00109 2.69652 D40 0.00069 -0.00001 0.00000 -0.00102 -0.00102 -0.00033 D41 1.80219 -0.00002 0.00000 -0.00149 -0.00149 1.80070 D42 0.00179 -0.00003 0.00000 -0.00167 -0.00167 0.00012 D43 -2.69514 -0.00002 0.00000 -0.00160 -0.00160 -2.69673 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001896 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-5.132144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251879 0.705467 -0.285039 2 1 0 -1.838804 1.231524 -1.054977 3 6 0 -0.375174 1.417335 0.511254 4 1 0 -0.258117 2.500477 0.367557 5 1 0 -0.080884 1.050171 1.506375 6 6 0 -1.259353 -0.691974 -0.283186 7 1 0 -1.851714 -1.213773 -1.051862 8 6 0 -0.390300 -1.411072 0.515099 9 1 0 -0.092257 -1.044388 1.509289 10 1 0 -0.285030 -2.495835 0.374428 11 6 0 1.451539 -0.699473 -0.253955 12 1 0 1.994898 -1.251701 0.527301 13 1 0 1.291519 -1.249542 -1.192604 14 6 0 1.459339 0.683483 -0.255454 15 1 0 1.305415 1.233359 -1.195225 16 1 0 2.008615 1.231276 0.524753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101827 0.000000 3 C 1.381829 2.151701 0.000000 4 H 2.153022 2.476371 1.098885 0.000000 5 H 2.167767 3.111864 1.100764 1.852486 0.000000 6 C 1.397462 2.152039 2.421176 3.408472 2.761591 7 H 2.152046 2.445334 3.397975 4.283684 3.847838 8 C 2.421214 3.398032 2.828451 3.916562 2.671345 9 H 2.761581 3.847813 2.671366 3.727885 2.094592 10 H 3.408523 4.283762 3.916599 4.996389 3.727886 11 C 3.046850 3.898301 2.898846 3.680881 2.916906 12 H 3.877108 4.833972 3.569490 4.379548 3.250550 13 H 3.333858 3.996693 3.576762 4.347196 3.802191 14 C 2.711468 3.437634 2.119391 2.576677 2.368710 15 H 2.765296 3.147346 2.402145 2.548040 3.042043 16 H 3.400450 4.159108 2.391077 2.602625 2.315683 6 7 8 9 10 6 C 0.000000 7 H 1.101829 0.000000 8 C 1.381888 2.151749 0.000000 9 H 2.167782 3.111893 1.100773 0.000000 10 H 2.153062 2.476385 1.098899 1.852504 0.000000 11 C 2.711060 3.436952 2.119007 2.368819 2.576325 12 H 3.400050 4.158320 2.390548 2.315922 2.601790 13 H 2.764936 3.146586 2.402260 3.042557 2.548400 14 C 3.046955 3.898322 2.898634 2.916729 3.680711 15 H 3.334180 3.997058 3.576824 3.802107 4.347437 16 H 3.877018 4.833851 3.568878 3.249865 4.378899 11 12 13 14 15 11 C 0.000000 12 H 1.100253 0.000000 13 H 1.099656 1.858177 0.000000 14 C 1.382979 2.155103 2.154761 0.000000 15 H 2.154804 3.101291 2.482941 1.099648 0.000000 16 H 2.155113 2.483016 3.101289 1.100230 1.858176 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 -1.255588 0.697864 -0.286710 2 1 0 -1.844240 1.221313 -1.057107 3 6 0 -0.384778 1.414051 0.512174 4 1 0 -0.274069 2.498072 0.370080 5 1 0 -0.090158 1.047414 1.507391 6 6 0 -1.254524 -0.699599 -0.286650 7 1 0 -1.842210 -1.224020 -1.057128 8 6 0 -0.382624 -1.414398 0.512391 9 1 0 -0.088734 -1.047177 1.507619 10 1 0 -0.270456 -2.498316 0.370543 11 6 0 1.456303 -0.690573 -0.252211 12 1 0 2.001528 -1.240473 0.529387 13 1 0 1.301447 -1.240403 -1.191864 14 6 0 1.455652 0.692406 -0.251935 15 1 0 1.300172 1.242538 -1.191300 16 1 0 2.000073 1.242542 0.530024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764379 3.8583916 2.4541694 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 142.1994979723 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000031 -0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654664941 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0052 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 -0.000042195 -0.000041054 -0.000014541 2 1 0.000005590 0.000007798 -0.000014526 3 6 0.000072838 0.000022732 0.000020017 4 1 -0.000000677 0.000001379 -0.000001863 5 1 -0.000001995 -0.000001580 0.000003148 6 6 -0.000015095 0.000013305 0.000008767 7 1 0.000001077 -0.000006899 -0.000004946 8 6 0.000024563 -0.000002941 -0.000013491 9 1 0.000002547 0.000000613 -0.000003434 10 1 0.000000883 0.000007353 -0.000003283 11 6 0.000002180 0.000014533 0.000018732 12 1 -0.000003046 0.000020658 -0.000011268 13 1 -0.000005428 0.000010620 0.000008084 14 6 -0.000037781 -0.000017763 0.000009088 15 1 0.000003118 -0.000013540 0.000004036 16 1 -0.000006579 -0.000015216 -0.000004520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072838 RMS 0.000017869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053689 RMS 0.000010518 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 14 16 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06606 0.00096 0.01192 0.01667 0.02082 Eigenvalues --- 0.02569 0.02647 0.04145 0.04660 0.05056 Eigenvalues --- 0.05361 0.05566 0.06371 0.07140 0.07589 Eigenvalues --- 0.07977 0.08261 0.08461 0.08719 0.08853 Eigenvalues --- 0.09477 0.09773 0.11157 0.15716 0.15933 Eigenvalues --- 0.19195 0.20065 0.20474 0.33479 0.33585 Eigenvalues --- 0.33604 0.33613 0.33641 0.33691 0.33714 Eigenvalues --- 0.33824 0.33896 0.34167 0.45475 0.47338 Eigenvalues --- 0.48895 0.67615 Eigenvectors required to have negative eigenvalues: R6 R11 D43 D2 D23 1 0.54123 0.51992 -0.26842 0.19588 -0.18969 D20 D5 D39 A17 D37 1 -0.18405 0.17723 0.15177 -0.14736 -0.13568 RFO step: Lambda0=1.191989604D-08 Lambda=-4.01614569D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R2 2.61128 0.00005 0.00000 0.00006 0.00006 2.61134 R3 2.64082 -0.00001 0.00000 0.00003 0.00003 2.64085 R4 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R5 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R6 4.00507 -0.00003 0.00000 -0.00004 -0.00004 4.00502 R7 2.08216 0.00001 0.00000 0.00002 0.00002 2.08217 R8 2.61139 0.00001 0.00000 -0.00004 -0.00004 2.61135 R9 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R10 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R11 4.00434 -0.00002 0.00000 0.00024 0.00024 4.00458 R12 2.07918 -0.00002 0.00000 -0.00006 -0.00006 2.07912 R13 2.07805 -0.00001 0.00000 -0.00003 -0.00003 2.07802 R14 2.61345 -0.00005 0.00000 -0.00016 -0.00016 2.61329 R15 2.07803 -0.00001 0.00000 -0.00003 -0.00003 2.07800 R16 2.07913 -0.00001 0.00000 -0.00004 -0.00004 2.07910 A1 2.08827 0.00000 0.00000 -0.00004 -0.00004 2.08823 A2 2.06634 0.00001 0.00000 -0.00001 -0.00001 2.06633 A3 2.11506 -0.00001 0.00000 0.00001 0.00001 2.11507 A4 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A5 2.11617 0.00000 0.00000 0.00001 0.00001 2.11618 A6 1.73384 -0.00001 0.00000 -0.00003 -0.00003 1.73382 A7 2.00260 0.00000 0.00000 0.00002 0.00002 2.00262 A8 1.77398 0.00000 0.00000 -0.00003 -0.00003 1.77394 A9 1.55093 0.00000 0.00000 0.00002 0.00002 1.55095 A10 2.06635 0.00001 0.00000 -0.00001 -0.00001 2.06634 A11 2.11504 -0.00001 0.00000 0.00001 0.00001 2.11505 A12 2.08825 0.00000 0.00000 -0.00003 -0.00003 2.08822 A13 2.11610 0.00000 0.00000 0.00003 0.00003 2.11613 A14 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A15 1.73374 0.00000 0.00000 0.00002 0.00002 1.73376 A16 2.00260 0.00000 0.00000 0.00001 0.00001 2.00261 A17 1.55138 -0.00001 0.00000 -0.00015 -0.00015 1.55122 A18 1.77396 0.00000 0.00000 -0.00002 -0.00002 1.77394 A19 1.57379 0.00001 0.00000 0.00005 0.00005 1.57385 A20 1.58612 -0.00001 0.00000 -0.00018 -0.00018 1.58594 A21 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A22 2.01186 0.00001 0.00000 0.00008 0.00008 2.01194 A23 2.09426 -0.00001 0.00000 -0.00001 -0.00001 2.09425 A24 2.09452 0.00000 0.00000 0.00000 0.00000 2.09451 A25 1.91875 0.00002 0.00000 0.00005 0.00005 1.91880 A26 1.58565 0.00000 0.00000 0.00005 0.00005 1.58571 A27 1.57400 -0.00001 0.00000 -0.00009 -0.00009 1.57391 A28 2.09460 0.00000 0.00000 -0.00003 -0.00003 2.09457 A29 2.09431 -0.00001 0.00000 -0.00003 -0.00003 2.09428 A30 2.01191 0.00001 0.00000 0.00005 0.00005 2.01196 D1 -0.01159 0.00000 0.00000 0.00021 0.00021 -0.01138 D2 2.71618 0.00000 0.00000 0.00026 0.00026 2.71643 D3 -1.91987 0.00000 0.00000 0.00027 0.00027 -1.91960 D4 2.95122 -0.00001 0.00000 -0.00002 -0.00002 2.95120 D5 -0.60420 -0.00001 0.00000 0.00003 0.00003 -0.60416 D6 1.04294 -0.00001 0.00000 0.00005 0.00005 1.04298 D7 0.00022 0.00000 0.00000 -0.00010 -0.00010 0.00012 D8 2.96506 -0.00001 0.00000 -0.00028 -0.00028 2.96478 D9 -2.96478 0.00001 0.00000 0.00013 0.00013 -2.96465 D10 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 -0.90433 0.00000 0.00000 -0.00011 -0.00011 -0.90444 D12 1.23395 0.00000 0.00000 -0.00010 -0.00010 1.23385 D13 -3.03722 0.00000 0.00000 -0.00005 -0.00005 -3.03727 D14 -3.05901 0.00000 0.00000 -0.00008 -0.00008 -3.05909 D15 -0.92073 0.00000 0.00000 -0.00008 -0.00008 -0.92080 D16 1.09129 0.00000 0.00000 -0.00002 -0.00002 1.09126 D17 1.21631 0.00000 0.00000 -0.00010 -0.00010 1.21621 D18 -2.92860 0.00000 0.00000 -0.00009 -0.00009 -2.92869 D19 -0.91659 0.00000 0.00000 -0.00004 -0.00004 -0.91663 D20 0.60428 0.00000 0.00000 -0.00004 -0.00004 0.60424 D21 -2.95149 0.00001 0.00000 0.00013 0.00013 -2.95136 D22 -1.04331 0.00001 0.00000 0.00012 0.00012 -1.04318 D23 -2.71625 0.00000 0.00000 -0.00022 -0.00022 -2.71647 D24 0.01117 0.00000 0.00000 -0.00005 -0.00005 0.01112 D25 1.91935 0.00000 0.00000 -0.00005 -0.00005 1.91929 D26 3.03802 0.00000 0.00000 -0.00016 -0.00016 3.03786 D27 -1.23320 0.00000 0.00000 -0.00008 -0.00008 -1.23328 D28 0.90523 0.00000 0.00000 -0.00017 -0.00017 0.90507 D29 0.91739 0.00000 0.00000 -0.00017 -0.00017 0.91722 D30 2.92936 0.00000 0.00000 -0.00009 -0.00009 2.92927 D31 -1.21540 0.00000 0.00000 -0.00017 -0.00017 -1.21557 D32 -1.09058 0.00000 0.00000 -0.00014 -0.00014 -1.09072 D33 0.92139 0.00000 0.00000 -0.00007 -0.00007 0.92133 D34 3.05982 0.00000 0.00000 -0.00015 -0.00015 3.05967 D35 -0.00052 0.00001 0.00000 0.00017 0.00017 -0.00035 D36 -1.80110 0.00000 0.00000 0.00008 0.00008 -1.80102 D37 1.78523 0.00001 0.00000 0.00007 0.00007 1.78530 D38 -1.78608 0.00000 0.00000 0.00011 0.00011 -1.78598 D39 2.69652 -0.00001 0.00000 0.00002 0.00002 2.69654 D40 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D41 1.80070 0.00000 0.00000 -0.00006 -0.00006 1.80064 D42 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00003 D43 -2.69673 0.00000 0.00000 -0.00016 -0.00016 -2.69689 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.412064D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3818 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0989 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1194 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,11) 2.119 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 1.383 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6489 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3926 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.1838 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.2479 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.342 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.7408 -DE/DX = 0.0 ! ! A8 A(4,3,14) 101.6413 -DE/DX = 0.0 ! ! A9 A(5,3,14) 88.8615 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3931 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.1827 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6481 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.2434 -DE/DX = 0.0 ! ! A14 A(6,8,10) 119.9984 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.3359 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7404 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8874 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6406 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.1717 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.8781 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9443 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2712 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9925 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.007 -DE/DX = 0.0 ! ! A25 A(3,14,11) 109.9364 -DE/DX = 0.0 ! ! A26 A(3,14,15) 90.8513 -DE/DX = 0.0 ! ! A27 A(3,14,16) 90.1834 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0117 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9952 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2738 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6641 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 155.6255 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -110.0007 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 169.0925 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -34.6179 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 59.7559 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0124 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.8851 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.8694 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0034 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -51.8141 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 70.7002 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -174.0199 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -175.2681 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -52.7538 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 62.5261 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) 69.6892 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -167.7965 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -52.5165 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 34.6228 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -169.1078 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) -59.7771 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6297 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6397 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9704 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 174.0655 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.657 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 51.8659 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.5625 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.8399 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6371 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.4855 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.792 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.315 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) -0.0298 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.1952 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.2863 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -102.3351 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.4995 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.019 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 103.1725 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.007 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251879 0.705467 -0.285039 2 1 0 -1.838804 1.231524 -1.054977 3 6 0 -0.375174 1.417335 0.511254 4 1 0 -0.258117 2.500477 0.367557 5 1 0 -0.080884 1.050171 1.506375 6 6 0 -1.259353 -0.691974 -0.283186 7 1 0 -1.851714 -1.213773 -1.051862 8 6 0 -0.390300 -1.411072 0.515099 9 1 0 -0.092257 -1.044388 1.509289 10 1 0 -0.285030 -2.495835 0.374428 11 6 0 1.451539 -0.699473 -0.253955 12 1 0 1.994898 -1.251701 0.527301 13 1 0 1.291519 -1.249542 -1.192604 14 6 0 1.459339 0.683483 -0.255454 15 1 0 1.305415 1.233359 -1.195225 16 1 0 2.008615 1.231276 0.524753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101827 0.000000 3 C 1.381829 2.151701 0.000000 4 H 2.153022 2.476371 1.098885 0.000000 5 H 2.167767 3.111864 1.100764 1.852486 0.000000 6 C 1.397462 2.152039 2.421176 3.408472 2.761591 7 H 2.152046 2.445334 3.397975 4.283684 3.847838 8 C 2.421214 3.398032 2.828451 3.916562 2.671345 9 H 2.761581 3.847813 2.671366 3.727885 2.094592 10 H 3.408523 4.283762 3.916599 4.996389 3.727886 11 C 3.046850 3.898301 2.898846 3.680881 2.916906 12 H 3.877108 4.833972 3.569490 4.379548 3.250550 13 H 3.333858 3.996693 3.576762 4.347196 3.802191 14 C 2.711468 3.437634 2.119391 2.576677 2.368710 15 H 2.765296 3.147346 2.402145 2.548040 3.042043 16 H 3.400450 4.159108 2.391077 2.602625 2.315683 6 7 8 9 10 6 C 0.000000 7 H 1.101829 0.000000 8 C 1.381888 2.151749 0.000000 9 H 2.167782 3.111893 1.100773 0.000000 10 H 2.153062 2.476385 1.098899 1.852504 0.000000 11 C 2.711060 3.436952 2.119007 2.368819 2.576325 12 H 3.400050 4.158320 2.390548 2.315922 2.601790 13 H 2.764936 3.146586 2.402260 3.042557 2.548400 14 C 3.046955 3.898322 2.898634 2.916729 3.680711 15 H 3.334180 3.997058 3.576824 3.802107 4.347437 16 H 3.877018 4.833851 3.568878 3.249865 4.378899 11 12 13 14 15 11 C 0.000000 12 H 1.100253 0.000000 13 H 1.099656 1.858177 0.000000 14 C 1.382979 2.155103 2.154761 0.000000 15 H 2.154804 3.101291 2.482941 1.099648 0.000000 16 H 2.155113 2.483016 3.101289 1.100230 1.858176 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 -1.255588 0.697864 -0.286710 2 1 0 -1.844240 1.221313 -1.057107 3 6 0 -0.384778 1.414051 0.512174 4 1 0 -0.274069 2.498072 0.370080 5 1 0 -0.090158 1.047414 1.507391 6 6 0 -1.254524 -0.699599 -0.286650 7 1 0 -1.842210 -1.224020 -1.057128 8 6 0 -0.382624 -1.414398 0.512391 9 1 0 -0.088734 -1.047177 1.507619 10 1 0 -0.270456 -2.498316 0.370543 11 6 0 1.456303 -0.690573 -0.252211 12 1 0 2.001528 -1.240473 0.529387 13 1 0 1.301447 -1.240403 -1.191864 14 6 0 1.455652 0.692406 -0.251935 15 1 0 1.300172 1.242538 -1.191300 16 1 0 2.000073 1.242542 0.530024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764379 3.8583916 2.4541694 ********************************************************************** 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 -- -1.36476 -1.17077 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169158 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897620 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890073 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165138 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878536 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212087 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895381 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.892011 0.000000 0.000000 0.000000 14 C 0.000000 4.212160 0.000000 0.000000 15 H 0.000000 0.000000 0.891993 0.000000 16 H 0.000000 0.000000 0.000000 0.895384 Mulliken charges: 1 1 C -0.165117 2 H 0.121462 3 C -0.169158 4 H 0.102380 5 H 0.109927 6 C -0.165138 7 H 0.121464 8 C -0.169102 9 H 0.109920 10 H 0.102377 11 C -0.212087 12 H 0.104619 13 H 0.107989 14 C -0.212160 15 H 0.108007 16 H 0.104616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 3 C 0.043150 6 C -0.043674 8 C 0.043195 11 C 0.000521 14 C 0.000463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0000 Z= 0.1268 Tot= 0.5604 N-N= 1.421994979723D+02 E-N=-2.403668246715D+02 KE=-2.140084717451D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RAM1|ZDO|C6H10|AM2912|23-Jan-2015|0 ||# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity||AM1_opti misedTS||0,1|C,-1.2518789775,0.7054673135,-0.2850387796|H,-1.838803745 6,1.2315244437,-1.0549772974|C,-0.3751738719,1.4173351292,0.511254246| H,-0.2581172263,2.5004768279,0.3675565718|H,-0.0808841298,1.0501708203 ,1.5063747753|C,-1.2593528218,-0.6919739726,-0.2831864818|H,-1.8517138 362,-1.213773153,-1.0518621064|C,-0.3902998813,-1.4110723626,0.5150986 765|H,-0.0922569505,-1.0443879539,1.5092893478|H,-0.2850297615,-2.4958 34873,0.374428056|C,1.4515393926,-0.6994734444,-0.2539551301|H,1.99489 8494,-1.2517012337,0.5273014771|H,1.2915194093,-1.2495415991,-1.192603 568|C,1.4593387011,0.6834828983,-0.2554544684|H,1.3054151064,1.2333587 651,-1.1952252165|H,2.0086151889,1.2312756342,0.5247529675||Version=EM 64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=3.130e-009|RMSF=1.787e-005| Dipole=0.2148472,-0.0012387,0.0494717|PG=C01 [X(C6H10)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 11:30:01 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\AM1_optimisedTS.chk" --------------- AM1_optimisedTS --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2518789775,0.7054673135,-0.2850387796 H,0,-1.8388037456,1.2315244437,-1.0549772974 C,0,-0.3751738719,1.4173351292,0.511254246 H,0,-0.2581172263,2.5004768279,0.3675565718 H,0,-0.0808841298,1.0501708203,1.5063747753 C,0,-1.2593528218,-0.6919739726,-0.2831864818 H,0,-1.8517138362,-1.213773153,-1.0518621064 C,0,-0.3902998813,-1.4110723626,0.5150986765 H,0,-0.0922569505,-1.0443879539,1.5092893478 H,0,-0.2850297615,-2.495834873,0.374428056 C,0,1.4515393926,-0.6994734444,-0.2539551301 H,0,1.994898494,-1.2517012337,0.5273014771 H,0,1.2915194093,-1.2495415991,-1.192603568 C,0,1.4593387011,0.6834828983,-0.2554544684 H,0,1.3054151064,1.2333587651,-1.1952252165 H,0,2.0086151889,1.2312756342,0.5247529675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3818 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3975 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1194 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.119 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.383 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6489 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3926 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.1838 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0008 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.2479 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.342 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.7408 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 101.6413 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 88.8615 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3931 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1827 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6481 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.2434 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 119.9984 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.3359 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7404 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 88.8874 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 101.6406 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.1717 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.8781 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.9443 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9925 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.007 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 109.9364 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 90.8513 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 90.1834 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0117 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9952 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2738 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6641 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 155.6255 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -110.0007 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 169.0925 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -34.6179 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 59.7559 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0124 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 169.8851 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -169.8694 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0034 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) -51.8141 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 70.7002 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -174.0199 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) -175.2681 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -52.7538 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 62.5261 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) 69.6892 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) -167.7965 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) -52.5165 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) 34.6228 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) -169.1078 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) -59.7771 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -155.6297 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6397 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 109.9704 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 174.0655 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -70.657 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 51.8659 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 52.5625 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 167.8399 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.6371 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -62.4855 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 52.792 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 175.315 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) -0.0298 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -103.1952 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.2863 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) -102.3351 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.4995 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.019 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) 103.1725 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.007 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5115 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251879 0.705467 -0.285039 2 1 0 -1.838804 1.231524 -1.054977 3 6 0 -0.375174 1.417335 0.511254 4 1 0 -0.258117 2.500477 0.367557 5 1 0 -0.080884 1.050171 1.506375 6 6 0 -1.259353 -0.691974 -0.283186 7 1 0 -1.851714 -1.213773 -1.051862 8 6 0 -0.390300 -1.411072 0.515099 9 1 0 -0.092257 -1.044388 1.509289 10 1 0 -0.285030 -2.495835 0.374428 11 6 0 1.451539 -0.699473 -0.253955 12 1 0 1.994898 -1.251701 0.527301 13 1 0 1.291519 -1.249542 -1.192604 14 6 0 1.459339 0.683483 -0.255454 15 1 0 1.305415 1.233359 -1.195225 16 1 0 2.008615 1.231276 0.524753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101827 0.000000 3 C 1.381829 2.151701 0.000000 4 H 2.153022 2.476371 1.098885 0.000000 5 H 2.167767 3.111864 1.100764 1.852486 0.000000 6 C 1.397462 2.152039 2.421176 3.408472 2.761591 7 H 2.152046 2.445334 3.397975 4.283684 3.847838 8 C 2.421214 3.398032 2.828451 3.916562 2.671345 9 H 2.761581 3.847813 2.671366 3.727885 2.094592 10 H 3.408523 4.283762 3.916599 4.996389 3.727886 11 C 3.046850 3.898301 2.898846 3.680881 2.916906 12 H 3.877108 4.833972 3.569490 4.379548 3.250550 13 H 3.333858 3.996693 3.576762 4.347196 3.802191 14 C 2.711468 3.437634 2.119391 2.576677 2.368710 15 H 2.765296 3.147346 2.402145 2.548040 3.042043 16 H 3.400450 4.159108 2.391077 2.602625 2.315683 6 7 8 9 10 6 C 0.000000 7 H 1.101829 0.000000 8 C 1.381888 2.151749 0.000000 9 H 2.167782 3.111893 1.100773 0.000000 10 H 2.153062 2.476385 1.098899 1.852504 0.000000 11 C 2.711060 3.436952 2.119007 2.368819 2.576325 12 H 3.400050 4.158320 2.390548 2.315922 2.601790 13 H 2.764936 3.146586 2.402260 3.042557 2.548400 14 C 3.046955 3.898322 2.898634 2.916729 3.680711 15 H 3.334180 3.997058 3.576824 3.802107 4.347437 16 H 3.877018 4.833851 3.568878 3.249865 4.378899 11 12 13 14 15 11 C 0.000000 12 H 1.100253 0.000000 13 H 1.099656 1.858177 0.000000 14 C 1.382979 2.155103 2.154761 0.000000 15 H 2.154804 3.101291 2.482941 1.099648 0.000000 16 H 2.155113 2.483016 3.101289 1.100230 1.858176 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 -1.255588 0.697864 -0.286710 2 1 0 -1.844240 1.221313 -1.057107 3 6 0 -0.384778 1.414051 0.512174 4 1 0 -0.274069 2.498072 0.370080 5 1 0 -0.090158 1.047414 1.507391 6 6 0 -1.254524 -0.699599 -0.286650 7 1 0 -1.842210 -1.224020 -1.057128 8 6 0 -0.382624 -1.414398 0.512391 9 1 0 -0.088734 -1.047177 1.507619 10 1 0 -0.270456 -2.498316 0.370543 11 6 0 1.456303 -0.690573 -0.252211 12 1 0 2.001528 -1.240473 0.529387 13 1 0 1.301447 -1.240403 -1.191864 14 6 0 1.455652 0.692406 -0.251935 15 1 0 1.300172 1.242538 -1.191300 16 1 0 2.000073 1.242542 0.530024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764379 3.8583916 2.4541694 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 142.1994979723 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\am2912\Desktop\am2912p\AM1_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654664942 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.96D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.97D-09 Max=4.22D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36476 -1.17077 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46892 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165117 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169158 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897620 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890073 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165138 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878536 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169102 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212087 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895381 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 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 0.892011 0.000000 0.000000 0.000000 14 C 0.000000 4.212160 0.000000 0.000000 15 H 0.000000 0.000000 0.891993 0.000000 16 H 0.000000 0.000000 0.000000 0.895384 Mulliken charges: 1 1 C -0.165117 2 H 0.121462 3 C -0.169158 4 H 0.102380 5 H 0.109927 6 C -0.165138 7 H 0.121464 8 C -0.169102 9 H 0.109920 10 H 0.102377 11 C -0.212087 12 H 0.104619 13 H 0.107989 14 C -0.212160 15 H 0.108007 16 H 0.104616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 3 C 0.043150 6 C -0.043674 8 C 0.043195 11 C 0.000521 14 C 0.000463 APT charges: 1 1 C -0.168875 2 H 0.101527 3 C -0.032830 4 H 0.067309 5 H 0.044886 6 C -0.168993 7 H 0.101537 8 C -0.032734 9 H 0.044876 10 H 0.067317 11 C -0.129004 12 H 0.064609 13 H 0.052393 14 C -0.129090 15 H 0.052436 16 H 0.064597 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067347 3 C 0.079365 6 C -0.067457 8 C 0.079459 11 C -0.012002 14 C -0.012056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0000 Z= 0.1268 Tot= 0.5604 N-N= 1.421994979723D+02 E-N=-2.403668246724D+02 KE=-2.140084717434D+01 Exact polarizability: 66.771 -0.005 74.363 8.387 0.006 41.026 Approx polarizability: 55.355 -0.002 63.271 7.295 0.006 28.362 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 --- -956.5265 -0.0487 -0.0175 -0.0032 2.7539 3.0864 Low frequencies --- 4.1972 147.5264 246.5811 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3271463 1.4046095 1.2374943 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 -- -956.5265 147.5262 246.5811 Red. masses -- 6.2250 1.9528 4.8570 Frc consts -- 3.3557 0.0250 0.1740 IR Inten -- 5.6210 0.2694 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 3 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 4 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 5 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 12 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 13 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 14 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.02 0.23 0.03 15 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 16 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.3858 389.6592 422.1400 Red. masses -- 2.8225 2.8257 2.0644 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4641 0.0433 2.4976 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 3 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 4 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 5 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 6 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 7 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.01 -0.35 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.12 0.12 0.14 0.02 -0.47 0.02 -0.28 0.02 0.12 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 12 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 13 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 15 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 16 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 505.9817 629.6551 685.5705 Red. masses -- 3.5559 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3043 IR Inten -- 0.8472 0.5541 1.2988 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.09 0.11 -0.11 0.12 0.01 0.00 0.02 2 1 0.25 -0.06 -0.25 0.24 -0.03 0.06 0.03 0.00 0.00 3 6 -0.13 0.00 0.08 0.01 0.07 0.07 0.00 0.00 0.01 4 1 -0.15 0.01 0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 5 1 -0.02 -0.18 -0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 6 6 -0.07 -0.02 0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 1 -0.25 -0.07 0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 8 6 0.13 0.00 -0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 10 1 0.15 0.01 -0.24 0.13 0.05 0.31 0.00 0.00 0.05 11 6 -0.26 0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.24 0.03 0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 13 1 -0.24 0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 14 6 0.26 0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 16 1 0.24 0.03 -0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.5033 816.7860 876.3952 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2744 0.3664 0.3659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 3 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 4 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 5 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 6 6 -0.05 0.00 0.04 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1685 923.1867 938.4808 Red. masses -- 1.2158 1.1517 1.0718 Frc consts -- 0.6013 0.5783 0.5562 IR Inten -- 2.3258 29.1661 0.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 2 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 3 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 4 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 5 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 7 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 9 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 10 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3132 992.5188 1046.4181 Red. masses -- 1.4585 1.2843 1.0830 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6382 2.4750 1.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 2 1 0.49 -0.04 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 4 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 5 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 7 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 8 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 9 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 10 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.06 -0.17 19 20 21 A A A Frequencies -- 1088.5140 1100.6494 1101.1523 Red. masses -- 1.5754 1.2093 1.3569 Frc consts -- 1.0998 0.8631 0.9693 IR Inten -- 0.1021 34.6315 0.6240 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 2 1 0.01 -0.21 -0.02 -0.01 0.03 0.00 0.00 -0.14 -0.04 3 6 0.04 0.09 -0.05 -0.07 0.02 0.05 -0.04 0.06 0.02 4 1 0.21 0.11 0.36 0.31 -0.04 -0.12 0.34 0.01 0.03 5 1 -0.37 -0.22 -0.02 0.36 -0.07 -0.12 0.19 -0.18 -0.13 6 6 -0.01 -0.06 -0.08 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 7 1 -0.01 -0.21 0.02 -0.01 -0.06 0.01 0.00 -0.13 0.04 8 6 -0.04 0.09 0.05 -0.05 -0.01 0.04 0.06 0.06 -0.03 9 1 0.37 -0.22 0.02 0.31 0.03 -0.09 -0.29 -0.19 0.16 10 1 -0.21 0.11 -0.36 0.22 0.04 -0.12 -0.41 0.00 0.00 11 6 -0.04 -0.01 0.01 -0.03 0.00 0.02 0.08 0.02 -0.03 12 1 0.12 0.04 -0.06 0.27 0.08 -0.14 -0.32 -0.11 0.15 13 1 0.19 0.01 -0.04 0.31 0.10 -0.10 -0.35 -0.06 0.09 14 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 -0.07 0.01 0.02 15 1 -0.20 0.01 0.04 0.38 -0.11 -0.12 0.25 -0.03 -0.06 16 1 -0.12 0.04 0.06 0.34 -0.10 -0.17 0.23 -0.09 -0.11 22 23 24 A A A Frequencies -- 1170.6601 1208.3033 1267.9859 Red. masses -- 1.4779 1.1965 1.1693 Frc consts -- 1.1934 1.0293 1.1076 IR Inten -- 0.0804 0.2403 0.4090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 4 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 5 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 8 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 10 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6712 1370.8777 1393.0874 Red. masses -- 1.1967 1.2491 1.1026 Frc consts -- 1.2920 1.3830 1.2607 IR Inten -- 0.0216 0.4089 0.7234 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 3 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 4 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 5 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 6 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 8 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 10 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.16 0.11 13 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.16 -0.11 28 29 30 A A A Frequencies -- 1395.6432 1484.1112 1540.4993 Red. masses -- 1.1157 1.8382 3.7929 Frc consts -- 1.2804 2.3855 5.3032 IR Inten -- 0.3003 0.9719 3.6808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 2 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 3 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.03 -0.01 4 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 5 1 0.08 0.17 0.04 -0.02 -0.42 -0.07 -0.19 0.02 0.08 6 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 7 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 8 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 9 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 10 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7453 1720.4027 3144.5171 Red. masses -- 6.6527 8.8671 1.0979 Frc consts -- 11.1915 15.4629 6.3960 IR Inten -- 3.8893 0.0623 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 -0.01 0.01 -0.05 0.04 -0.06 3 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 4 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 5 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 8 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 9 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 10 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.03 0.02 0.13 0.03 0.14 0.25 -0.26 0.35 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1734 3150.6481 3174.0320 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3912 6.3835 6.5802 IR Inten -- 3.0236 0.7681 7.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.13 0.12 -0.17 -0.19 0.17 -0.24 0.04 -0.03 0.05 3 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 4 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 5 1 0.16 -0.18 0.52 0.14 -0.16 0.47 0.00 0.00 -0.01 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 -0.13 -0.18 0.18 0.16 0.24 0.03 0.03 0.04 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.16 0.18 0.53 -0.13 -0.15 -0.45 0.00 0.00 -0.02 10 1 -0.04 0.31 0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 1 -0.02 0.02 -0.03 -0.08 0.08 -0.11 -0.28 0.30 -0.40 13 1 0.00 -0.01 -0.02 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.03 0.02 -0.07 0.12 -0.05 0.22 -0.33 16 1 -0.03 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6599 3183.5387 3187.1115 Red. masses -- 1.0850 1.0857 1.0508 Frc consts -- 6.4428 6.4831 6.2885 IR Inten -- 12.4253 42.2431 18.1720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.05 -0.04 0.06 3 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 4 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 5 1 0.08 -0.08 0.25 0.07 -0.07 0.22 0.02 -0.03 0.07 6 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 -0.29 -0.43 0.35 0.31 0.45 0.05 0.04 0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 9 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.07 10 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 -0.01 -0.02 -0.01 -0.03 -0.05 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 -0.01 0.03 -0.01 0.03 -0.05 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.8336 3197.8288 3198.4738 Red. masses -- 1.0517 1.0549 1.0506 Frc consts -- 6.3284 6.3559 6.3323 IR Inten -- 1.8359 4.4982 40.9231 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 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 3 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.03 0.01 4 1 0.05 0.44 -0.06 0.06 0.59 -0.08 -0.04 -0.41 0.06 5 1 0.07 -0.10 0.24 0.08 -0.12 0.28 -0.07 0.10 -0.23 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 9 1 -0.07 -0.11 -0.25 0.09 0.13 0.30 0.06 0.08 0.20 10 1 -0.05 0.46 0.07 0.07 -0.62 -0.09 0.04 -0.34 -0.05 11 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 0.22 0.05 -0.05 0.08 0.18 -0.17 0.26 13 1 -0.05 -0.17 -0.29 -0.01 -0.04 -0.07 -0.06 -0.19 -0.33 14 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 15 1 0.05 -0.17 0.30 0.00 0.01 -0.03 0.06 -0.19 0.34 16 1 -0.15 -0.15 -0.22 0.03 0.03 0.04 -0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 412.37674 467.74444 735.37759 X 0.99964 -0.00028 0.02693 Y 0.00028 1.00000 0.00002 Z -0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37644 3.85839 2.45417 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.6 (Joules/Mol) 88.86846 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.26 354.77 391.90 560.63 607.36 (Kelvin) 727.99 905.93 986.38 1049.59 1175.17 1260.94 1318.16 1328.26 1350.26 1416.21 1428.01 1505.56 1566.13 1583.59 1584.31 1684.32 1738.48 1824.35 1947.63 1972.38 2004.34 2008.02 2135.30 2216.43 2431.16 2475.27 4524.25 4530.95 4533.07 4566.72 4567.62 4580.40 4585.54 4598.09 4600.96 4601.88 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.985 Vibration 1 0.617 1.905 2.704 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207593D-51 -51.682787 -119.004015 Total V=0 0.287188D+14 13.458167 30.988574 Vib (Bot) 0.526820D-64 -64.278338 -148.006342 Vib (Bot) 1 0.137543D+01 0.138440 0.318770 Vib (Bot) 2 0.792786D+00 -0.100844 -0.232202 Vib (Bot) 3 0.708648D+00 -0.149569 -0.344396 Vib (Bot) 4 0.460851D+00 -0.336439 -0.774680 Vib (Bot) 5 0.415269D+00 -0.381670 -0.878828 Vib (Bot) 6 0.323092D+00 -0.490674 -1.129819 Vib (V=0) 0.728813D+01 0.862616 1.986247 Vib (V=0) 1 0.196350D+01 0.293030 0.674726 Vib (V=0) 2 0.143729D+01 0.157544 0.362758 Vib (V=0) 3 0.136728D+01 0.135859 0.312827 Vib (V=0) 4 0.117999D+01 0.071878 0.165504 Vib (V=0) 5 0.114996D+01 0.060683 0.139728 Vib (V=0) 6 0.109531D+01 0.039535 0.091033 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129753 11.811693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042194 -0.000041054 -0.000014540 2 1 0.000005590 0.000007798 -0.000014526 3 6 0.000072838 0.000022732 0.000020017 4 1 -0.000000677 0.000001379 -0.000001863 5 1 -0.000001994 -0.000001580 0.000003148 6 6 -0.000015096 0.000013305 0.000008766 7 1 0.000001077 -0.000006899 -0.000004946 8 6 0.000024563 -0.000002941 -0.000013491 9 1 0.000002547 0.000000613 -0.000003434 10 1 0.000000883 0.000007353 -0.000003283 11 6 0.000002180 0.000014533 0.000018733 12 1 -0.000003045 0.000020658 -0.000011269 13 1 -0.000005429 0.000010620 0.000008084 14 6 -0.000037780 -0.000017763 0.000009088 15 1 0.000003118 -0.000013539 0.000004036 16 1 -0.000006579 -0.000015216 -0.000004520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072838 RMS 0.000017869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053689 RMS 0.000010518 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09600 0.00173 0.01117 0.01185 0.01220 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03590 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06490 Eigenvalues --- 0.06679 0.06758 0.08097 0.10015 0.11567 Eigenvalues --- 0.11661 0.13408 0.15902 0.34580 0.34604 Eigenvalues --- 0.34656 0.34679 0.35460 0.36052 0.36502 Eigenvalues --- 0.36919 0.37147 0.37435 0.46854 0.60900 Eigenvalues --- 0.61217 0.72709 Eigenvectors required to have negative eigenvalues: R11 R6 D39 D43 R14 1 0.57820 0.57783 0.17506 -0.17494 -0.15648 D5 D20 D2 D23 R3 1 0.15249 -0.15248 0.14057 -0.14055 0.13473 Angle between quadratic step and forces= 80.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023289 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R2 2.61128 0.00005 0.00000 0.00006 0.00006 2.61134 R3 2.64082 -0.00001 0.00000 0.00003 0.00003 2.64085 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R6 4.00507 -0.00003 0.00000 -0.00024 -0.00024 4.00483 R7 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R8 2.61139 0.00001 0.00000 -0.00005 -0.00005 2.61134 R9 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R10 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07659 R11 4.00434 -0.00002 0.00000 0.00049 0.00049 4.00483 R12 2.07918 -0.00002 0.00000 -0.00007 -0.00007 2.07911 R13 2.07805 -0.00001 0.00000 -0.00004 -0.00004 2.07801 R14 2.61345 -0.00005 0.00000 -0.00012 -0.00012 2.61333 R15 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R16 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 A1 2.08827 0.00000 0.00000 -0.00007 -0.00007 2.08820 A2 2.06634 0.00001 0.00000 0.00001 0.00001 2.06635 A3 2.11506 -0.00001 0.00000 0.00001 0.00001 2.11507 A4 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A5 2.11617 0.00000 0.00000 -0.00003 -0.00003 2.11615 A6 1.73384 -0.00001 0.00000 -0.00005 -0.00005 1.73379 A7 2.00260 0.00000 0.00000 0.00004 0.00004 2.00265 A8 1.77398 0.00000 0.00000 -0.00005 -0.00005 1.77392 A9 1.55093 0.00000 0.00000 0.00015 0.00015 1.55107 A10 2.06635 0.00001 0.00000 0.00000 0.00000 2.06635 A11 2.11504 -0.00001 0.00000 0.00003 0.00003 2.11507 A12 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A13 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A14 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A15 1.73374 0.00000 0.00000 0.00005 0.00005 1.73379 A16 2.00260 0.00000 0.00000 0.00005 0.00005 2.00265 A17 1.55138 -0.00001 0.00000 -0.00030 -0.00030 1.55107 A18 1.77396 0.00000 0.00000 -0.00004 -0.00004 1.77392 A19 1.57379 0.00001 0.00000 0.00008 0.00008 1.57387 A20 1.58612 -0.00001 0.00000 -0.00034 -0.00034 1.58578 A21 1.91889 0.00000 0.00000 -0.00005 -0.00005 1.91884 A22 2.01186 0.00001 0.00000 0.00013 0.00013 2.01199 A23 2.09426 -0.00001 0.00000 -0.00002 -0.00002 2.09424 A24 2.09452 0.00000 0.00000 0.00004 0.00004 2.09455 A25 1.91875 0.00002 0.00000 0.00009 0.00009 1.91884 A26 1.58565 0.00000 0.00000 0.00012 0.00012 1.58578 A27 1.57400 -0.00001 0.00000 -0.00012 -0.00012 1.57387 A28 2.09460 0.00000 0.00000 -0.00005 -0.00005 2.09455 A29 2.09431 -0.00001 0.00000 -0.00007 -0.00007 2.09424 A30 2.01191 0.00001 0.00000 0.00009 0.00009 2.01199 D1 -0.01159 0.00000 0.00000 0.00036 0.00036 -0.01123 D2 2.71618 0.00000 0.00000 0.00034 0.00034 2.71651 D3 -1.91987 0.00000 0.00000 0.00047 0.00047 -1.91940 D4 2.95122 -0.00001 0.00000 0.00003 0.00003 2.95126 D5 -0.60420 -0.00001 0.00000 0.00001 0.00001 -0.60419 D6 1.04294 -0.00001 0.00000 0.00015 0.00015 1.04308 D7 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D8 2.96506 -0.00001 0.00000 -0.00039 -0.00039 2.96467 D9 -2.96478 0.00001 0.00000 0.00011 0.00011 -2.96467 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 -0.90433 0.00000 0.00000 -0.00042 -0.00042 -0.90475 D12 1.23395 0.00000 0.00000 -0.00039 -0.00039 1.23356 D13 -3.03722 0.00000 0.00000 -0.00031 -0.00031 -3.03753 D14 -3.05901 0.00000 0.00000 -0.00035 -0.00035 -3.05936 D15 -0.92073 0.00000 0.00000 -0.00032 -0.00032 -0.92105 D16 1.09129 0.00000 0.00000 -0.00024 -0.00024 1.09105 D17 1.21631 0.00000 0.00000 -0.00042 -0.00042 1.21588 D18 -2.92860 0.00000 0.00000 -0.00040 -0.00040 -2.92900 D19 -0.91659 0.00000 0.00000 -0.00031 -0.00031 -0.91690 D20 0.60428 0.00000 0.00000 -0.00009 -0.00009 0.60419 D21 -2.95149 0.00001 0.00000 0.00023 0.00023 -2.95126 D22 -1.04331 0.00001 0.00000 0.00022 0.00022 -1.04308 D23 -2.71625 0.00000 0.00000 -0.00026 -0.00026 -2.71651 D24 0.01117 0.00000 0.00000 0.00006 0.00006 0.01123 D25 1.91935 0.00000 0.00000 0.00005 0.00005 1.91940 D26 3.03802 0.00000 0.00000 -0.00049 -0.00049 3.03753 D27 -1.23320 0.00000 0.00000 -0.00036 -0.00036 -1.23356 D28 0.90523 0.00000 0.00000 -0.00049 -0.00049 0.90475 D29 0.91739 0.00000 0.00000 -0.00049 -0.00049 0.91690 D30 2.92936 0.00000 0.00000 -0.00036 -0.00036 2.92900 D31 -1.21540 0.00000 0.00000 -0.00049 -0.00049 -1.21588 D32 -1.09058 0.00000 0.00000 -0.00047 -0.00047 -1.09105 D33 0.92139 0.00000 0.00000 -0.00034 -0.00034 0.92105 D34 3.05982 0.00000 0.00000 -0.00047 -0.00047 3.05936 D35 -0.00052 0.00001 0.00000 0.00052 0.00052 0.00000 D36 -1.80110 0.00000 0.00000 0.00033 0.00033 -1.80077 D37 1.78523 0.00001 0.00000 0.00039 0.00039 1.78562 D38 -1.78608 0.00000 0.00000 0.00046 0.00046 -1.78562 D39 2.69652 -0.00001 0.00000 0.00027 0.00027 2.69679 D40 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D41 1.80070 0.00000 0.00000 0.00007 0.00007 1.80077 D42 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D43 -2.69673 0.00000 0.00000 -0.00006 -0.00006 -2.69679 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000768 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.005411D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3818 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0989 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1194 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,11) 2.119 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 1.383 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6489 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3926 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.1838 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.0008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.2479 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.342 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.7408 -DE/DX = 0.0 ! ! A8 A(4,3,14) 101.6413 -DE/DX = 0.0 ! ! A9 A(5,3,14) 88.8615 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3931 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.1827 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6481 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.2434 -DE/DX = 0.0 ! ! A14 A(6,8,10) 119.9984 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.3359 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7404 -DE/DX = 0.0 ! ! A17 A(9,8,11) 88.8874 -DE/DX = 0.0 ! ! A18 A(10,8,11) 101.6406 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.1717 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.8781 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.9443 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2712 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9925 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.007 -DE/DX = 0.0 ! ! A25 A(3,14,11) 109.9364 -DE/DX = 0.0 ! ! A26 A(3,14,15) 90.8513 -DE/DX = 0.0 ! ! A27 A(3,14,16) 90.1834 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0117 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9952 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2738 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6641 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 155.6255 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -110.0007 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 169.0925 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -34.6179 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 59.7559 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0124 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 169.8851 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -169.8694 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0034 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -51.8141 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 70.7002 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -174.0199 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) -175.2681 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -52.7538 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 62.5261 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) 69.6892 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -167.7965 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -52.5165 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) 34.6228 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) -169.1078 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) -59.7771 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -155.6297 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6397 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 109.9704 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 174.0655 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -70.657 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 51.8659 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 52.5625 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 167.8399 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.6371 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.4855 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.792 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.315 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) -0.0298 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.1952 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.2863 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -102.3351 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.4995 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.019 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 103.1725 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.007 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RAM1|ZDO|C6H10|AM2912|23-Jan-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||AM1_ optimisedTS||0,1|C,-1.2518789775,0.7054673135,-0.2850387796|H,-1.83880 37456,1.2315244437,-1.0549772974|C,-0.3751738719,1.4173351292,0.511254 246|H,-0.2581172263,2.5004768279,0.3675565718|H,-0.0808841298,1.050170 8203,1.5063747753|C,-1.2593528218,-0.6919739726,-0.2831864818|H,-1.851 7138362,-1.213773153,-1.0518621064|C,-0.3902998813,-1.4110723626,0.515 0986765|H,-0.0922569505,-1.0443879539,1.5092893478|H,-0.2850297615,-2. 495834873,0.374428056|C,1.4515393926,-0.6994734444,-0.2539551301|H,1.9 94898494,-1.2517012337,0.5273014771|H,1.2915194093,-1.2495415991,-1.19 2603568|C,1.4593387011,0.6834828983,-0.2554544684|H,1.3054151064,1.233 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 11:30:12 2015.