Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\j hootonModRedTSopt_AM1.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; ---------------------- jhootonModRedTSopt_AM1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.02341 1.43146 0.35255 C 1.19342 0.83342 -0.21108 C 1.37874 -0.49403 -0.18608 C 0.35582 -1.37606 0.38958 H -0.03072 1.37103 1.46552 H -0.18479 2.48128 0.0251 H 1.93459 1.51644 -0.6512 H 2.28021 -0.96521 -0.60365 H 0.27749 -1.2616 1.49443 H 0.49209 -2.4446 0.11875 C -1.38884 0.55923 -0.16205 H -2.1853 0.82108 0.5704 H -1.64688 0.98412 -1.15823 C -1.16069 -0.9112 -0.23793 H -1.15998 -1.27718 -1.28877 H -1.90694 -1.48237 0.35763 Add virtual bond connecting atoms C11 and C1 Dist= 3.21D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.22D+00. The following ModRedundant input section has been read: B 1 11 D B 4 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4683 estimate D2E/DX2 ! ! R2 R(1,5) 1.1146 estimate D2E/DX2 ! ! R3 R(1,6) 1.1115 estimate D2E/DX2 ! ! R4 R(1,11) 1.7 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,3) 1.3406 estimate D2E/DX2 ! ! R6 R(2,7) 1.0998 estimate D2E/DX2 ! ! R7 R(3,4) 1.4682 estimate D2E/DX2 ! ! R8 R(3,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,9) 1.1135 estimate D2E/DX2 ! ! R10 R(4,10) 1.1107 estimate D2E/DX2 ! ! R11 R(4,14) 1.7058 calc D2E/DXDY, step= 0.0026 ! ! R12 R(11,12) 1.1133 estimate D2E/DX2 ! ! R13 R(11,13) 1.1133 estimate D2E/DX2 ! ! R14 R(11,14) 1.49 estimate D2E/DX2 ! ! R15 R(14,15) 1.1127 estimate D2E/DX2 ! ! R16 R(14,16) 1.1126 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.5083 estimate D2E/DX2 ! ! A2 A(2,1,6) 113.0746 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.9042 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.1467 estimate D2E/DX2 ! ! A5 A(5,1,11) 105.6154 estimate D2E/DX2 ! ! A6 A(6,1,11) 106.1894 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7115 estimate D2E/DX2 ! ! A8 A(1,2,7) 117.3329 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.9553 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3889 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.0454 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.558 estimate D2E/DX2 ! ! A13 A(3,4,9) 112.1031 estimate D2E/DX2 ! ! A14 A(3,4,10) 113.3822 estimate D2E/DX2 ! ! A15 A(3,4,14) 108.1464 estimate D2E/DX2 ! ! A16 A(9,4,10) 110.4539 estimate D2E/DX2 ! ! A17 A(9,4,14) 105.9292 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.3526 estimate D2E/DX2 ! ! A19 A(1,11,12) 104.7605 estimate D2E/DX2 ! ! A20 A(1,11,13) 105.1418 estimate D2E/DX2 ! ! A21 A(1,11,14) 113.502 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.458 estimate D2E/DX2 ! ! A23 A(12,11,14) 112.0348 estimate D2E/DX2 ! ! A24 A(13,11,14) 111.5038 estimate D2E/DX2 ! ! A25 A(4,14,11) 112.7276 estimate D2E/DX2 ! ! A26 A(4,14,15) 104.9041 estimate D2E/DX2 ! ! A27 A(4,14,16) 105.0395 estimate D2E/DX2 ! ! A28 A(11,14,15) 111.8873 estimate D2E/DX2 ! ! A29 A(11,14,16) 112.1285 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.7003 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 71.1341 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -109.0181 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -164.0961 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 15.7517 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -45.6349 estimate D2E/DX2 ! ! D6 D(11,1,2,7) 134.2129 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 160.0145 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -84.634 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 37.4913 estimate D2E/DX2 ! ! D10 D(5,1,11,12) 39.6119 estimate D2E/DX2 ! ! D11 D(5,1,11,13) 154.9635 estimate D2E/DX2 ! ! D12 D(5,1,11,14) -82.9113 estimate D2E/DX2 ! ! D13 D(6,1,11,12) -77.3589 estimate D2E/DX2 ! ! D14 D(6,1,11,13) 37.9927 estimate D2E/DX2 ! ! D15 D(6,1,11,14) 160.1179 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.8971 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 179.861 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -178.9436 estimate D2E/DX2 ! ! D19 D(7,2,3,8) 0.0204 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -69.2345 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 164.8556 estimate D2E/DX2 ! ! D22 D(2,3,4,14) 47.1778 estimate D2E/DX2 ! ! D23 D(8,3,4,9) 111.7561 estimate D2E/DX2 ! ! D24 D(8,3,4,10) -14.1539 estimate D2E/DX2 ! ! D25 D(8,3,4,14) -131.8317 estimate D2E/DX2 ! ! D26 D(3,4,14,11) -47.9935 estimate D2E/DX2 ! ! D27 D(3,4,14,15) 73.9932 estimate D2E/DX2 ! ! D28 D(3,4,14,16) -170.3665 estimate D2E/DX2 ! ! D29 D(9,4,14,11) 72.3592 estimate D2E/DX2 ! ! D30 D(9,4,14,15) -165.6542 estimate D2E/DX2 ! ! D31 D(9,4,14,16) -50.0138 estimate D2E/DX2 ! ! D32 D(10,4,14,11) -170.094 estimate D2E/DX2 ! ! D33 D(10,4,14,15) -48.1074 estimate D2E/DX2 ! ! D34 D(10,4,14,16) 67.533 estimate D2E/DX2 ! ! D35 D(1,11,14,4) 6.9203 estimate D2E/DX2 ! ! D36 D(1,11,14,15) -111.0359 estimate D2E/DX2 ! ! D37 D(1,11,14,16) 125.2165 estimate D2E/DX2 ! ! D38 D(12,11,14,4) -111.4859 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 130.558 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 6.8103 estimate D2E/DX2 ! ! D41 D(13,11,14,4) 125.4409 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 7.4848 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -116.2629 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 -0.023412 1.431461 0.352555 2 6 0 1.193416 0.833423 -0.211076 3 6 0 1.378742 -0.494026 -0.186076 4 6 0 0.355825 -1.376063 0.389579 5 1 0 -0.030718 1.371035 1.465518 6 1 0 -0.184792 2.481284 0.025099 7 1 0 1.934594 1.516436 -0.651198 8 1 0 2.280205 -0.965210 -0.603650 9 1 0 0.277490 -1.261596 1.494433 10 1 0 0.492088 -2.444597 0.118754 11 6 0 -1.388838 0.559233 -0.162052 12 1 0 -2.185296 0.821078 0.570404 13 1 0 -1.646882 0.984123 -1.158226 14 6 0 -1.160694 -0.911195 -0.237930 15 1 0 -1.159983 -1.277180 -1.288768 16 1 0 -1.906935 -1.482365 0.357634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468332 0.000000 3 C 2.442061 1.340557 0.000000 4 C 2.833264 2.438068 1.468239 0.000000 5 H 1.114627 2.144411 2.862306 2.975501 0.000000 6 H 1.111484 2.161176 3.367745 3.912063 1.825157 7 H 2.201938 1.099800 2.137117 3.455761 2.892072 8 H 3.459048 2.137828 1.099553 2.204210 3.883280 9 H 2.940576 2.852506 2.150821 1.113527 2.650769 10 H 3.917172 3.368392 2.164210 1.110711 4.079969 11 C 1.699997 2.597233 2.961323 2.663365 2.269911 12 H 2.256937 3.467932 3.873516 3.364137 2.397058 13 H 2.262349 2.997848 3.504911 3.460782 3.105756 14 C 2.670228 2.930230 2.573996 1.705783 3.063846 15 H 3.364887 3.339843 2.876523 2.263691 3.984265 16 H 3.469592 3.911328 3.473919 2.265481 3.590194 6 7 8 9 10 6 H 0.000000 7 H 2.424893 0.000000 8 H 4.283673 2.506048 0.000000 9 H 4.047443 3.881648 2.915590 0.000000 10 H 4.973051 4.285258 2.430600 1.827029 0.000000 11 C 2.275749 3.492951 3.997601 2.972543 3.555240 12 H 2.656248 4.353082 4.950750 3.355097 4.246999 13 H 2.404050 3.656146 4.419215 3.972790 4.238159 14 C 3.539842 3.955375 3.460701 2.278648 2.282593 15 H 4.099182 4.217486 3.521591 3.132535 2.464410 16 H 4.334382 4.976736 4.327085 2.472401 2.595817 11 12 13 14 15 11 C 0.000000 12 H 1.113282 0.000000 13 H 1.113320 1.817865 0.000000 14 C 1.489955 2.168866 2.162303 0.000000 15 H 2.166628 2.985041 2.316808 1.112747 0.000000 16 H 2.169474 2.329936 2.906720 1.112568 1.819527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023412 1.431461 0.352555 2 6 0 1.193416 0.833423 -0.211076 3 6 0 1.378742 -0.494027 -0.186076 4 6 0 0.355825 -1.376063 0.389579 5 1 0 -0.030718 1.371035 1.465518 6 1 0 -0.184792 2.481284 0.025099 7 1 0 1.934594 1.516436 -0.651198 8 1 0 2.280205 -0.965210 -0.603650 9 1 0 0.277490 -1.261596 1.494433 10 1 0 0.492088 -2.444597 0.118754 11 6 0 -1.388838 0.559233 -0.162052 12 1 0 -2.185296 0.821078 0.570404 13 1 0 -1.646882 0.984123 -1.158226 14 6 0 -1.160694 -0.911195 -0.237930 15 1 0 -1.159983 -1.277180 -1.288768 16 1 0 -1.906935 -1.482365 0.357634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646696 4.3336972 2.5342855 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6952685484 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) = 0.190933310651E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0009 ********************************************************************** 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 -- -1.38452 -1.15556 -1.11704 -0.89095 -0.82543 Alpha occ. eigenvalues -- -0.66316 -0.61567 -0.58876 -0.51436 -0.50039 Alpha occ. eigenvalues -- -0.49337 -0.48847 -0.46743 -0.42813 -0.41351 Alpha occ. eigenvalues -- -0.39323 -0.35034 Alpha virt. eigenvalues -- 0.04617 0.11124 0.14371 0.14761 0.15796 Alpha virt. eigenvalues -- 0.16114 0.16396 0.16956 0.17466 0.17723 Alpha virt. eigenvalues -- 0.18015 0.18569 0.18616 0.19264 0.19551 Alpha virt. eigenvalues -- 0.21318 0.22241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164060 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138517 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909489 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914872 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877835 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877583 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908440 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914255 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.157120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921840 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.918432 0.000000 0.000000 0.000000 14 C 0.000000 4.158188 0.000000 0.000000 15 H 0.000000 0.000000 0.917533 0.000000 16 H 0.000000 0.000000 0.000000 0.920545 Mulliken charges: 1 1 C -0.137403 2 C -0.164060 3 C -0.163888 4 C -0.138517 5 H 0.090511 6 H 0.085128 7 H 0.122165 8 H 0.122417 9 H 0.091560 10 H 0.085745 11 C -0.157120 12 H 0.078160 13 H 0.081568 14 C -0.158188 15 H 0.082467 16 H 0.079455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038237 2 C -0.041896 3 C -0.041471 4 C 0.038788 11 C 0.002608 14 C 0.003734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2484 Y= -0.0261 Z= 0.0878 Tot= 0.2648 N-N= 1.436952685484D+02 E-N=-2.432540844035D+02 KE=-2.151765064333D+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 -0.055238245 -0.035231047 -0.020793569 2 6 0.000028093 -0.000015578 -0.000009508 3 6 -0.000004964 0.000015640 0.000000130 4 6 -0.062548063 0.019172348 -0.025840724 5 1 0.000023733 -0.000013366 0.000003753 6 1 0.000001351 -0.000004656 -0.000009130 7 1 -0.000007659 -0.000004583 -0.000010160 8 1 0.000003574 -0.000001318 0.000003174 9 1 -0.000055861 0.000017594 -0.000026350 10 1 0.000000476 0.000005797 -0.000018146 11 6 0.055152940 0.035259501 0.020814798 12 1 0.000015540 -0.000006967 -0.000005365 13 1 0.000021888 0.000015883 -0.000006130 14 6 0.062646513 -0.019237252 0.025936917 15 1 -0.000042868 0.000022993 -0.000045285 16 1 0.000003553 0.000005011 0.000005596 ------------------------------------------------------------------- Cartesian Forces: Max 0.062646513 RMS 0.020082213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068762865 RMS 0.010321898 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072031 RMS(Int)= 0.00014149 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024354 1.430728 0.352205 2 6 0 1.192836 0.833103 -0.211218 3 6 0 1.378658 -0.494212 -0.186157 4 6 0 0.355941 -1.376179 0.389658 5 1 0 -0.031743 1.370319 1.465169 6 1 0 -0.185937 2.480494 0.024671 7 1 0 1.933803 1.516379 -0.651288 8 1 0 2.280210 -0.965223 -0.603733 9 1 0 0.277569 -1.261659 1.494504 10 1 0 0.492161 -2.444746 0.118942 11 6 0 -1.387764 0.559741 -0.161736 12 1 0 -2.184156 0.821690 0.570752 13 1 0 -1.645642 0.984778 -1.157891 14 6 0 -1.160286 -0.910848 -0.237833 15 1 0 -1.159711 -1.276755 -1.288698 16 1 0 -1.906775 -1.481772 0.357655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468384 0.000000 3 C 2.442062 1.340493 0.000000 4 C 2.832800 2.437699 1.468121 0.000000 5 H 1.114627 2.144404 2.862269 2.974941 0.000000 6 H 1.111484 2.161147 3.367682 3.911621 1.825185 7 H 2.201978 1.099800 2.137056 3.455447 2.892074 8 H 3.459106 2.137856 1.099553 2.204205 3.883328 9 H 2.940229 2.852232 2.150812 1.113527 2.650253 10 H 3.916695 3.368122 2.164150 1.110711 4.079402 11 C 1.697540 2.595509 2.960490 2.663143 2.267741 12 H 2.254648 3.466364 3.872745 3.363855 2.394547 13 H 2.260053 2.996023 3.504007 3.460544 3.103829 14 C 2.668607 2.929037 2.573420 1.705644 3.062278 15 H 3.363341 3.338704 2.875985 2.263618 3.982850 16 H 3.467881 3.910224 3.473482 2.265405 3.588419 6 7 8 9 10 6 H 0.000000 7 H 2.424816 0.000000 8 H 4.283660 2.506115 0.000000 9 H 4.047092 3.881369 2.915655 0.000000 10 H 4.972595 4.285102 2.430713 1.826997 0.000000 11 C 2.273418 3.491077 3.996862 2.972198 3.555255 12 H 2.653812 4.351271 4.950054 3.354661 4.246930 13 H 2.401325 3.653994 4.418361 3.972458 4.238177 14 C 3.538286 3.954208 3.460325 2.278484 2.282699 15 H 4.097572 4.216363 3.521262 3.132446 2.464617 16 H 4.332634 4.975632 4.326885 2.472294 2.595997 11 12 13 14 15 11 C 0.000000 12 H 1.113282 0.000000 13 H 1.113320 1.817911 0.000000 14 C 1.490023 2.168826 2.162284 0.000000 15 H 2.166742 2.985049 2.316846 1.112747 0.000000 16 H 2.169543 2.329869 2.906706 1.112568 1.819510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049607 1.430064 0.352480 2 6 0 1.178031 0.854065 -0.210796 3 6 0 1.387182 -0.469778 -0.185948 4 6 0 0.380027 -1.369722 0.389482 5 1 0 -0.056166 1.369318 1.465431 6 1 0 -0.229574 2.476887 0.025110 7 1 0 1.906949 1.550362 -0.650578 8 1 0 2.296972 -0.924768 -0.603421 9 1 0 0.299419 -1.256812 1.494333 10 1 0 0.535091 -2.435674 0.118592 11 6 0 -1.397367 0.535313 -0.161918 12 1 0 -2.198401 0.783063 0.570451 13 1 0 -1.662478 0.955938 -1.158046 14 6 0 -1.144024 -0.931029 -0.238245 15 1 0 -1.136788 -1.296667 -1.289179 16 1 0 -1.880474 -1.515119 0.356976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5658764 4.3369846 2.5356869 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7141465559 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000088 0.000093 -0.008800 Ang= -1.01 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) = 0.187571385319E-01 A.U. after 8 cycles NFock= 7 Conv=0.59D-08 -V/T= 1.0009 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 -0.055012777 -0.035125897 -0.020707144 2 6 0.000150895 0.000106705 -0.000043902 3 6 0.000093394 0.000007026 -0.000015296 4 6 -0.062613976 0.019098531 -0.025808180 5 1 0.000109711 0.000040080 0.000079713 6 1 0.000076591 0.000093895 0.000020051 7 1 -0.000008204 0.000000197 -0.000007326 8 1 0.000005702 0.000003338 0.000009158 9 1 -0.000042564 0.000015481 -0.000017340 10 1 -0.000011267 0.000004553 -0.000022529 11 6 0.054914562 0.035110986 0.020714830 12 1 -0.000112514 -0.000042659 -0.000016040 13 1 -0.000084076 -0.000022800 -0.000079421 14 6 0.062586377 -0.019329484 0.025938111 15 1 -0.000047905 0.000031485 -0.000045607 16 1 -0.000003951 0.000008563 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.062613976 RMS 0.020042365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068695566 RMS 0.010274136 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071702 RMS(Int)= 0.00014479 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023333 1.431619 0.352632 2 6 0 1.193282 0.833568 -0.211159 3 6 0 1.378114 -0.493880 -0.186244 4 6 0 0.354747 -1.375628 0.389155 5 1 0 -0.030688 1.371166 1.465593 6 1 0 -0.184729 2.481461 0.025247 7 1 0 1.934587 1.516445 -0.651278 8 1 0 2.279449 -0.965360 -0.603760 9 1 0 0.276329 -1.261207 1.494008 10 1 0 0.490804 -2.444164 0.118234 11 6 0 -1.388362 0.559010 -0.161924 12 1 0 -2.184980 0.820601 0.570447 13 1 0 -1.646516 0.983726 -1.158144 14 6 0 -1.159551 -0.911395 -0.237535 15 1 0 -1.158659 -1.277460 -1.288345 16 1 0 -1.905685 -1.482662 0.358072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468223 0.000000 3 C 2.441719 1.340486 0.000000 4 C 2.832829 2.438045 1.468279 0.000000 5 H 1.114627 2.144438 2.862112 2.975258 0.000000 6 H 1.111484 2.161101 3.367472 3.911599 1.825125 7 H 2.201927 1.099800 2.137131 3.455790 2.892154 8 H 3.458757 2.137764 1.099553 2.204241 3.883080 9 H 2.940043 2.852451 2.150806 1.113527 2.650369 10 H 3.916756 3.368308 2.164170 1.110711 4.079715 11 C 1.699858 2.596669 2.960161 2.661755 2.269733 12 H 2.256879 3.467525 3.872477 3.362514 2.396953 13 H 2.262250 2.997296 3.503755 3.459153 3.105642 14 C 2.670020 2.929405 2.572293 1.703335 3.063505 15 H 3.364652 3.338921 2.874689 2.261424 3.983932 16 H 3.469339 3.910567 3.472362 2.263177 3.589784 6 7 8 9 10 6 H 0.000000 7 H 2.424963 0.000000 8 H 4.283504 2.506101 0.000000 9 H 4.046900 3.881678 2.915587 0.000000 10 H 4.972603 4.285217 2.430512 1.827058 0.000000 11 C 2.275870 3.492583 3.996468 2.970942 3.553703 12 H 2.656445 4.352888 4.949701 3.353346 4.245351 13 H 2.404256 3.655818 4.418086 3.971268 4.236474 14 C 3.539888 3.954653 3.458867 2.276480 2.280268 15 H 4.099214 4.216625 3.519468 3.130646 2.461786 16 H 4.334366 4.976054 4.325282 2.469934 2.593293 11 12 13 14 15 11 C 0.000000 12 H 1.113282 0.000000 13 H 1.113320 1.817850 0.000000 14 C 1.490021 2.168905 2.162439 0.000000 15 H 2.166612 2.985013 2.316877 1.112747 0.000000 16 H 2.169433 2.329834 2.906741 1.112568 1.819572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007937 1.431786 0.352442 2 6 0 1.202308 0.820531 -0.210898 3 6 0 1.372762 -0.508835 -0.185749 4 6 0 0.339741 -1.379382 0.389455 5 1 0 -0.016284 1.371568 1.465409 6 1 0 -0.157868 2.483268 0.024867 7 1 0 1.951091 1.495289 -0.650882 8 1 0 2.269072 -0.990094 -0.602926 9 1 0 0.262230 -1.263968 1.494269 10 1 0 0.464314 -2.449364 0.118719 11 6 0 -1.382169 0.573923 -0.162415 12 1 0 -2.176133 0.844217 0.569678 13 1 0 -1.635411 1.001271 -1.158770 14 6 0 -1.169255 -0.898881 -0.237759 15 1 0 -1.172003 -1.265078 -1.288520 16 1 0 -1.921706 -1.461961 0.357696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654627 4.3373882 2.5356304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7139807840 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.000148 0.000042 0.014208 Ang= 1.63 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) = 0.187508716148E-01 A.U. after 8 cycles NFock= 7 Conv=0.68D-08 -V/T= 1.0009 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 -0.055315657 -0.035184960 -0.020761314 2 6 0.000113134 0.000032423 -0.000025625 3 6 0.000157674 -0.000066768 -0.000029214 4 6 -0.062342977 0.019128884 -0.025735205 5 1 0.000040222 -0.000007460 0.000010911 6 1 -0.000013232 -0.000006970 -0.000012705 7 1 -0.000003324 -0.000007061 -0.000003816 8 1 0.000004740 -0.000005757 0.000005701 9 1 0.000032814 -0.000008137 0.000054303 10 1 0.000094106 -0.000066844 0.000017507 11 6 0.055074029 0.035335131 0.020809079 12 1 0.000010155 -0.000009040 -0.000008151 13 1 0.000017429 0.000003201 -0.000007053 14 6 0.062400406 -0.019172012 0.025831340 15 1 -0.000144112 0.000033743 -0.000127554 16 1 -0.000125407 0.000001627 -0.000018202 ------------------------------------------------------------------- Cartesian Forces: Max 0.062400406 RMS 0.020045360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068220243 RMS 0.010275590 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 --- 0.00572 0.00892 0.01643 0.01697 0.02053 Eigenvalues --- 0.03112 0.03192 0.03857 0.03988 0.04304 Eigenvalues --- 0.05456 0.05538 0.05666 0.06584 0.06648 Eigenvalues --- 0.07666 0.08435 0.08616 0.09565 0.11363 Eigenvalues --- 0.12263 0.14101 0.14863 0.15999 0.16018 Eigenvalues --- 0.19919 0.20535 0.22146 0.31902 0.32145 Eigenvalues --- 0.32251 0.32253 0.32320 0.32365 0.32440 Eigenvalues --- 0.32682 0.32782 0.33564 0.33704 0.33732 Eigenvalues --- 0.36756 0.54749 Eigenvectors required to have negative eigenvalues: D35 D38 D11 D41 D36 1 -0.21529 -0.21220 0.20951 -0.20879 -0.20864 D10 D39 D12 D37 D42 1 0.20749 -0.20554 0.20470 -0.20375 -0.20213 RFO step: Lambda0=5.776410526D-03 Lambda=-6.08124201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.11091944 RMS(Int)= 0.13457580 Iteration 2 RMS(Cart)= 0.10306808 RMS(Int)= 0.03082809 Iteration 3 RMS(Cart)= 0.02817884 RMS(Int)= 0.00795961 Iteration 4 RMS(Cart)= 0.00062298 RMS(Int)= 0.00794056 Iteration 5 RMS(Cart)= 0.00000159 RMS(Int)= 0.00794056 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00794056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77475 -0.00157 0.00000 0.02489 0.02977 2.80452 R2 2.10634 0.00000 0.00000 0.00236 0.00236 2.10870 R3 2.10040 0.00000 0.00000 0.00196 0.00196 2.10236 R4 3.21253 -0.06752 0.00000 -0.06146 -0.06468 3.14785 R5 2.53329 -0.00357 0.00000 0.00212 0.00793 2.54122 R6 2.07832 0.00000 0.00000 -0.00005 -0.00005 2.07827 R7 2.77457 -0.00202 0.00000 -0.00693 -0.00574 2.76883 R8 2.07785 0.00000 0.00000 0.00007 0.00007 2.07793 R9 2.10426 -0.00002 0.00000 0.00539 0.00539 2.10965 R10 2.09894 0.00000 0.00000 0.00529 0.00529 2.10423 R11 3.22346 -0.06876 0.00000 -0.12555 -0.12621 3.09725 R12 2.10380 -0.00002 0.00000 0.00206 0.00206 2.10586 R13 2.10387 0.00001 0.00000 0.00172 0.00172 2.10560 R14 2.81561 0.00352 0.00000 0.00780 0.00084 2.81645 R15 2.10279 0.00004 0.00000 0.00536 0.00536 2.10815 R16 2.10245 0.00000 0.00000 0.00552 0.00552 2.10797 A1 1.94619 0.00140 0.00000 0.02091 0.02855 1.97473 A2 1.97352 -0.00102 0.00000 -0.04354 -0.04058 1.93294 A3 1.91819 -0.00078 0.00000 0.05008 0.02873 1.94692 A4 1.92242 -0.00009 0.00000 -0.01073 -0.01326 1.90917 A5 1.84334 -0.00105 0.00000 -0.00295 -0.00226 1.84107 A6 1.85335 0.00153 0.00000 -0.01173 -0.00035 1.85301 A7 2.10681 -0.00357 0.00000 0.02720 0.02298 2.12980 A8 2.04785 0.00179 0.00000 -0.01332 -0.01119 2.03665 A9 2.12852 0.00178 0.00000 -0.01388 -0.01180 2.11672 A10 2.10118 -0.00408 0.00000 -0.02853 -0.03798 2.06320 A11 2.13009 0.00202 0.00000 0.01450 0.01859 2.14869 A12 2.05177 0.00204 0.00000 0.01337 0.01769 2.06946 A13 1.95657 0.00091 0.00000 -0.03058 -0.02972 1.92685 A14 1.97889 -0.00064 0.00000 0.02677 0.03358 2.01247 A15 1.88751 -0.00050 0.00000 -0.03734 -0.05208 1.83543 A16 1.92779 -0.00005 0.00000 0.00155 -0.00050 1.92729 A17 1.84881 -0.00086 0.00000 0.01161 0.01106 1.85987 A18 1.85620 0.00112 0.00000 0.02922 0.03710 1.89330 A19 1.82842 -0.00110 0.00000 0.01818 0.03033 1.85874 A20 1.83507 -0.00190 0.00000 -0.01837 -0.00608 1.82899 A21 1.98098 0.00457 0.00000 0.01291 -0.02442 1.95656 A22 1.91040 0.00066 0.00000 -0.00154 -0.00679 1.90361 A23 1.95538 -0.00231 0.00000 -0.02324 -0.01643 1.93894 A24 1.94611 0.00004 0.00000 0.01240 0.02440 1.97051 A25 1.96747 0.00445 0.00000 -0.02089 -0.05618 1.91129 A26 1.83092 -0.00108 0.00000 0.03956 0.05078 1.88170 A27 1.83328 -0.00180 0.00000 -0.00513 0.00622 1.83950 A28 1.95280 -0.00043 0.00000 -0.01590 -0.00876 1.94404 A29 1.95701 -0.00180 0.00000 0.00484 0.01578 1.97279 A30 1.91463 0.00064 0.00000 0.00036 -0.00505 1.90958 D1 1.24152 0.00158 0.00000 0.14753 0.15130 1.39283 D2 -1.90272 0.00027 0.00000 0.14947 0.14827 -1.75446 D3 -2.86402 0.00178 0.00000 0.11598 0.12440 -2.73961 D4 0.27492 0.00046 0.00000 0.11793 0.12137 0.39629 D5 -0.79648 0.00252 0.00000 0.10730 0.11672 -0.67976 D6 2.34246 0.00120 0.00000 0.10924 0.11368 2.45614 D7 2.79278 0.00126 0.00000 -0.43312 -0.43399 2.35879 D8 -1.47714 0.00073 0.00000 -0.43484 -0.43126 -1.90840 D9 0.65435 0.00218 0.00000 -0.42435 -0.41952 0.23482 D10 0.69136 0.00062 0.00000 -0.48315 -0.48323 0.20812 D11 2.70462 0.00009 0.00000 -0.48487 -0.48051 2.22412 D12 -1.44708 0.00154 0.00000 -0.47438 -0.46877 -1.91585 D13 -1.35017 0.00051 0.00000 -0.46413 -0.46696 -1.81713 D14 0.66310 -0.00002 0.00000 -0.46586 -0.46423 0.19886 D15 2.79458 0.00143 0.00000 -0.45536 -0.45250 2.34209 D16 0.01566 0.00024 0.00000 0.07420 0.07427 0.08992 D17 3.13917 -0.00111 0.00000 0.03033 0.02623 -3.11779 D18 -3.12315 0.00161 0.00000 0.07216 0.07743 -3.04572 D19 0.00036 0.00026 0.00000 0.02828 0.02940 0.02976 D20 -1.20837 -0.00124 0.00000 0.04468 0.04278 -1.16559 D21 2.87727 -0.00141 0.00000 0.04609 0.04130 2.91857 D22 0.82341 -0.00209 0.00000 0.01845 0.01072 0.83412 D23 1.95051 0.00005 0.00000 0.08660 0.08855 2.03906 D24 -0.24703 -0.00012 0.00000 0.08801 0.08707 -0.15997 D25 -2.30090 -0.00080 0.00000 0.06037 0.05648 -2.24441 D26 -0.83764 -0.00152 0.00000 -0.35861 -0.35155 -1.18920 D27 1.29142 -0.00020 0.00000 -0.36401 -0.36277 0.92865 D28 -2.97346 -0.00070 0.00000 -0.34895 -0.34290 2.96683 D29 1.26291 -0.00118 0.00000 -0.40772 -0.40627 0.85664 D30 -2.89121 0.00014 0.00000 -0.41312 -0.41749 2.97448 D31 -0.87291 -0.00036 0.00000 -0.39806 -0.39761 -1.27052 D32 -2.96870 -0.00112 0.00000 -0.38650 -0.38267 2.93182 D33 -0.83963 0.00020 0.00000 -0.39190 -0.39389 -1.23352 D34 1.17867 -0.00030 0.00000 -0.37684 -0.37401 0.80466 D35 0.12078 0.00069 0.00000 0.50299 0.50092 0.62170 D36 -1.93794 -0.00064 0.00000 0.47750 0.47986 -1.45808 D37 2.18544 0.00019 0.00000 0.48541 0.48132 2.66676 D38 -1.94580 0.00059 0.00000 0.48708 0.49014 -1.45565 D39 2.27867 -0.00075 0.00000 0.46158 0.46909 2.74775 D40 0.11886 0.00008 0.00000 0.46949 0.47054 0.58940 D41 2.18936 0.00140 0.00000 0.49697 0.49327 2.68262 D42 0.13063 0.00006 0.00000 0.47148 0.47221 0.60284 D43 -2.02917 0.00089 0.00000 0.47939 0.47366 -1.55551 Item Value Threshold Converged? Maximum Force 0.068762 0.000450 NO RMS Force 0.010322 0.000300 NO Maximum Displacement 0.852438 0.001800 NO RMS Displacement 0.232951 0.001200 NO Predicted change in Energy= 4.220279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032005 1.443319 0.268408 2 6 0 1.186812 0.770003 -0.245061 3 6 0 1.372859 -0.556432 -0.125382 4 6 0 0.282107 -1.361505 0.430437 5 1 0 -0.001263 1.626594 1.368701 6 1 0 -0.203300 2.406284 -0.261739 7 1 0 1.934440 1.409405 -0.736713 8 1 0 2.278102 -1.070382 -0.479632 9 1 0 0.117886 -1.105623 1.504615 10 1 0 0.391793 -2.462547 0.305618 11 6 0 -1.395326 0.522017 0.008901 12 1 0 -1.980576 0.548863 0.956841 13 1 0 -1.959796 1.065955 -0.782945 14 6 0 -1.060865 -0.878581 -0.375487 15 1 0 -0.851534 -0.961596 -1.468106 16 1 0 -1.854524 -1.609936 -0.093457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484089 0.000000 3 C 2.475423 1.344755 0.000000 4 C 2.827005 2.412077 1.465202 0.000000 5 H 1.115877 2.179335 2.980956 3.144737 0.000000 6 H 1.112519 2.147115 3.358654 3.861471 1.818535 7 H 2.208693 1.099775 2.133920 3.430800 2.868255 8 H 3.494975 2.152430 1.099591 2.212911 3.985664 9 H 2.836861 2.778838 2.129191 1.116379 2.738189 10 H 3.928966 3.374119 2.186670 1.113510 4.243314 11 C 1.665768 2.606421 2.973875 2.557173 2.238874 12 H 2.251870 3.394969 3.693022 3.007714 2.291029 13 H 2.228031 3.205939 3.764455 3.520084 2.963064 14 C 2.619995 2.790500 2.467660 1.638995 3.231230 15 H 3.077453 2.940939 2.629637 2.247117 3.933085 16 H 3.574197 3.864818 3.395128 2.213906 4.005946 6 7 8 9 10 6 H 0.000000 7 H 2.406097 0.000000 8 H 4.276919 2.516652 0.000000 9 H 3.944192 3.827373 2.933430 0.000000 10 H 4.937767 4.296304 2.472429 1.831355 0.000000 11 C 2.246026 3.525725 4.033419 2.678840 3.491340 12 H 2.844936 4.351552 4.777211 2.727805 3.888549 13 H 2.270114 3.909626 4.755598 3.776962 4.377815 14 C 3.396865 3.786452 3.346093 2.230647 2.254566 15 H 3.635676 3.730714 3.283829 3.130109 2.635301 16 H 4.345674 4.887377 4.185553 2.588159 2.435600 11 12 13 14 15 11 C 0.000000 12 H 1.114373 0.000000 13 H 1.114233 1.815123 0.000000 14 C 1.490401 2.158370 2.180669 0.000000 15 H 2.162953 3.071903 2.410114 1.115583 0.000000 16 H 2.183246 2.404043 2.765297 1.115489 1.820987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902751 1.141123 0.266250 2 6 0 0.483568 1.340137 -0.224701 3 6 0 1.426973 0.389733 -0.101875 4 6 0 1.030069 -0.915134 0.433480 5 1 0 -1.004368 1.293722 1.366962 6 1 0 -1.610102 1.814352 -0.266775 7 1 0 0.704653 2.305816 -0.702288 8 1 0 2.464548 0.526153 -0.439408 9 1 0 0.729358 -0.821215 1.504485 10 1 0 1.780680 -1.728374 0.310482 11 6 0 -1.435832 -0.411114 -0.018653 12 1 0 -1.933810 -0.751674 0.918291 13 1 0 -2.202117 -0.306048 -0.820703 14 6 0 -0.321832 -1.326042 -0.397076 15 1 0 -0.088574 -1.254433 -1.485648 16 1 0 -0.521435 -2.390521 -0.129945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6553819 4.4484640 2.6167655 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5601920951 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947772 -0.001435 0.010442 -0.318773 Ang= -37.20 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) = 0.877884722061E-02 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0004 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 -0.044166620 -0.038052733 -0.016240634 2 6 -0.001720237 0.000678318 0.005229859 3 6 0.004159441 0.009183698 -0.003799564 4 6 -0.050334077 0.012258730 -0.024647716 5 1 0.004071189 -0.001248354 -0.001154993 6 1 0.000323176 0.002034406 0.000417498 7 1 0.000239289 0.001009853 0.001693111 8 1 -0.000628056 0.001389417 0.000474269 9 1 -0.000483757 -0.003201626 0.001885617 10 1 0.001985157 0.002149986 -0.000686741 11 6 0.048693247 0.036476948 0.010582336 12 1 0.000071420 0.000550736 0.000338110 13 1 -0.001561814 -0.003143276 -0.001032689 14 6 0.041755158 -0.021981918 0.027366166 15 1 0.000202685 -0.000925260 0.000734386 16 1 -0.002606202 0.002821075 -0.001159016 ------------------------------------------------------------------- Cartesian Forces: Max 0.050334077 RMS 0.017062750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053772404 RMS 0.008165812 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 --- -0.00015 0.00913 0.01646 0.01684 0.02056 Eigenvalues --- 0.03160 0.03256 0.03823 0.04066 0.04388 Eigenvalues --- 0.05441 0.05582 0.05790 0.06569 0.06751 Eigenvalues --- 0.07363 0.08012 0.08642 0.09347 0.11227 Eigenvalues --- 0.12122 0.14015 0.14863 0.15965 0.16012 Eigenvalues --- 0.19094 0.19829 0.22137 0.31906 0.32145 Eigenvalues --- 0.32250 0.32253 0.32320 0.32366 0.32439 Eigenvalues --- 0.32675 0.32783 0.33704 0.33731 0.33823 Eigenvalues --- 0.36765 0.54610 Eigenvectors required to have negative eigenvalues: D39 D42 D36 D10 D7 1 -0.23766 -0.22768 -0.22661 0.21959 0.21951 D38 D13 D11 D8 D14 1 -0.21943 0.21831 0.21440 0.21431 0.21312 RFO step: Lambda0=3.311217570D-03 Lambda=-4.58255441D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.06213550 RMS(Int)= 0.00258117 Iteration 2 RMS(Cart)= 0.00265366 RMS(Int)= 0.00071083 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00071082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80452 -0.00902 0.00000 0.00400 0.00465 2.80917 R2 2.10870 -0.00123 0.00000 0.00586 0.00586 2.11456 R3 2.10236 0.00151 0.00000 0.01110 0.01110 2.11345 R4 3.14785 -0.05377 0.00000 -0.20214 -0.20225 2.94560 R5 2.54122 -0.00832 0.00000 -0.00203 -0.00204 2.53918 R6 2.07827 -0.00001 0.00000 0.00002 0.00002 2.07830 R7 2.76883 0.00629 0.00000 0.03366 0.03308 2.80191 R8 2.07793 -0.00132 0.00000 -0.00274 -0.00274 2.07519 R9 2.10965 0.00115 0.00000 0.01066 0.01066 2.12031 R10 2.10423 -0.00185 0.00000 0.00371 0.00371 2.10793 R11 3.09725 -0.05017 0.00000 -0.18205 -0.18144 2.91581 R12 2.10586 0.00026 0.00000 0.00887 0.00887 2.11473 R13 2.10560 -0.00001 0.00000 0.00773 0.00773 2.11332 R14 2.81645 0.00396 0.00000 0.02383 0.02325 2.83970 R15 2.10815 -0.00061 0.00000 0.00611 0.00611 2.11425 R16 2.10797 -0.00029 0.00000 0.00729 0.00729 2.11526 A1 1.97473 -0.00247 0.00000 -0.03378 -0.03371 1.94102 A2 1.93294 -0.00313 0.00000 -0.02330 -0.02435 1.90859 A3 1.94692 0.00533 0.00000 0.03242 0.03138 1.97830 A4 1.90917 0.00068 0.00000 -0.01382 -0.01499 1.89417 A5 1.84107 -0.00126 0.00000 0.01524 0.01555 1.85663 A6 1.85301 0.00118 0.00000 0.02853 0.02927 1.88227 A7 2.12980 -0.00351 0.00000 -0.01093 -0.01193 2.11786 A8 2.03665 0.00078 0.00000 0.00127 0.00175 2.03840 A9 2.11672 0.00273 0.00000 0.00960 0.01006 2.12678 A10 2.06320 -0.00442 0.00000 -0.01556 -0.01775 2.04545 A11 2.14869 0.00132 0.00000 0.00367 0.00477 2.15345 A12 2.06946 0.00308 0.00000 0.01090 0.01185 2.08132 A13 1.92685 -0.00074 0.00000 -0.01510 -0.01592 1.91093 A14 2.01247 -0.00030 0.00000 -0.01039 -0.00963 2.00284 A15 1.83543 0.00106 0.00000 0.00228 0.00176 1.83719 A16 1.92729 -0.00066 0.00000 -0.01554 -0.01611 1.91118 A17 1.85987 0.00002 0.00000 0.01485 0.01553 1.87540 A18 1.89330 0.00076 0.00000 0.02841 0.02798 1.92128 A19 1.85874 0.00050 0.00000 0.02115 0.02246 1.88121 A20 1.82899 -0.00127 0.00000 0.02643 0.02676 1.85575 A21 1.95656 0.00399 0.00000 0.00962 0.00740 1.96396 A22 1.90361 0.00074 0.00000 -0.00762 -0.00887 1.89475 A23 1.93894 -0.00264 0.00000 -0.02330 -0.02329 1.91565 A24 1.97051 -0.00115 0.00000 -0.02154 -0.02094 1.94958 A25 1.91129 -0.00044 0.00000 -0.01397 -0.01442 1.89687 A26 1.88170 0.00171 0.00000 0.02270 0.02316 1.90485 A27 1.83950 0.00042 0.00000 0.03332 0.03281 1.87232 A28 1.94404 -0.00123 0.00000 -0.01861 -0.01922 1.92482 A29 1.97279 -0.00009 0.00000 -0.01233 -0.01131 1.96149 A30 1.90958 -0.00018 0.00000 -0.00657 -0.00746 1.90212 D1 1.39283 0.00401 0.00000 0.09525 0.09476 1.48759 D2 -1.75446 0.00287 0.00000 0.08297 0.08258 -1.67188 D3 -2.73961 0.00072 0.00000 0.03468 0.03566 -2.70396 D4 0.39629 -0.00042 0.00000 0.02240 0.02347 0.41976 D5 -0.67976 0.00358 0.00000 0.07597 0.07646 -0.60330 D6 2.45614 0.00243 0.00000 0.06369 0.06428 2.52042 D7 2.35879 0.00145 0.00000 -0.11707 -0.11705 2.24175 D8 -1.90840 0.00193 0.00000 -0.10449 -0.10408 -2.01248 D9 0.23482 0.00199 0.00000 -0.10804 -0.10768 0.12715 D10 0.20812 0.00217 0.00000 -0.10472 -0.10478 0.10334 D11 2.22412 0.00264 0.00000 -0.09215 -0.09182 2.13230 D12 -1.91585 0.00270 0.00000 -0.09570 -0.09541 -2.01126 D13 -1.81713 0.00144 0.00000 -0.10886 -0.10878 -1.92591 D14 0.19886 0.00191 0.00000 -0.09629 -0.09582 0.10305 D15 2.34209 0.00197 0.00000 -0.09983 -0.09942 2.24267 D16 0.08992 -0.00027 0.00000 0.00548 0.00604 0.09596 D17 -3.11779 -0.00057 0.00000 -0.01200 -0.01129 -3.12908 D18 -3.04572 0.00094 0.00000 0.01834 0.01888 -3.02684 D19 0.02976 0.00064 0.00000 0.00086 0.00155 0.03130 D20 -1.16559 -0.00114 0.00000 -0.03905 -0.03833 -1.20392 D21 2.91857 0.00063 0.00000 0.00344 0.00376 2.92233 D22 0.83412 -0.00089 0.00000 -0.02760 -0.02681 0.80732 D23 2.03906 -0.00080 0.00000 -0.02216 -0.02154 2.01752 D24 -0.15997 0.00097 0.00000 0.02033 0.02056 -0.13941 D25 -2.24441 -0.00055 0.00000 -0.01071 -0.01001 -2.25442 D26 -1.18920 0.00256 0.00000 -0.03627 -0.03468 -1.22388 D27 0.92865 0.00185 0.00000 -0.05330 -0.05266 0.87599 D28 2.96683 0.00266 0.00000 -0.03356 -0.03241 2.93442 D29 0.85664 0.00223 0.00000 -0.04560 -0.04487 0.81176 D30 2.97448 0.00153 0.00000 -0.06262 -0.06285 2.91163 D31 -1.27052 0.00233 0.00000 -0.04289 -0.04260 -1.31312 D32 2.93182 0.00187 0.00000 -0.04090 -0.03998 2.89184 D33 -1.23352 0.00117 0.00000 -0.05792 -0.05796 -1.29148 D34 0.80466 0.00197 0.00000 -0.03819 -0.03771 0.76695 D35 0.62170 0.00280 0.00000 0.11633 0.11717 0.73887 D36 -1.45808 0.00173 0.00000 0.10878 0.10949 -1.34858 D37 2.66676 0.00298 0.00000 0.14113 0.14164 2.80840 D38 -1.45565 0.00130 0.00000 0.09889 0.09973 -1.35593 D39 2.74775 0.00022 0.00000 0.09134 0.09205 2.83980 D40 0.58940 0.00147 0.00000 0.12369 0.12419 0.71360 D41 2.68262 0.00316 0.00000 0.14219 0.14215 2.82477 D42 0.60284 0.00209 0.00000 0.13464 0.13447 0.73731 D43 -1.55551 0.00334 0.00000 0.16699 0.16662 -1.38889 Item Value Threshold Converged? Maximum Force 0.053772 0.000450 NO RMS Force 0.008166 0.000300 NO Maximum Displacement 0.211629 0.001800 NO RMS Displacement 0.062461 0.001200 NO Predicted change in Energy=-1.869488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072214 1.418618 0.225329 2 6 0 1.175641 0.762299 -0.245772 3 6 0 1.363210 -0.561325 -0.110475 4 6 0 0.226402 -1.356911 0.412148 5 1 0 -0.008137 1.677418 1.312081 6 1 0 -0.237641 2.360195 -0.355074 7 1 0 1.925861 1.408986 -0.723787 8 1 0 2.275577 -1.078689 -0.435802 9 1 0 0.055851 -1.101849 1.491403 10 1 0 0.340355 -2.461262 0.303993 11 6 0 -1.339736 0.526584 0.059967 12 1 0 -1.868587 0.498006 1.045772 13 1 0 -1.995947 1.047051 -0.681077 14 6 0 -1.006534 -0.871575 -0.378491 15 1 0 -0.771313 -0.889415 -1.472154 16 1 0 -1.837981 -1.592294 -0.173061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486551 0.000000 3 C 2.468477 1.343677 0.000000 4 C 2.797791 2.413497 1.482709 0.000000 5 H 1.118979 2.160019 2.986006 3.173648 0.000000 6 H 1.118392 2.136020 3.340334 3.823721 1.816112 7 H 2.212062 1.099787 2.138891 3.439287 2.820844 8 H 3.490811 2.152954 1.098143 2.235072 3.983287 9 H 2.823490 2.783300 2.137140 1.122022 2.785781 10 H 3.902547 3.375099 2.197221 1.115471 4.273917 11 C 1.558744 2.544830 2.918649 2.474747 2.159946 12 H 2.178901 3.317418 3.592158 2.869002 2.218830 13 H 2.158792 3.213961 3.767811 3.451523 2.884689 14 C 2.546083 2.729295 2.404948 1.542982 3.217483 15 H 2.949103 2.832455 2.553038 2.182792 3.863035 16 H 3.513153 3.825090 3.363695 2.158600 4.030509 6 7 8 9 10 6 H 0.000000 7 H 2.391963 0.000000 8 H 4.260130 2.528590 0.000000 9 H 3.934636 3.835140 2.939701 0.000000 10 H 4.900499 4.306853 2.490761 1.827263 0.000000 11 C 2.179220 3.472323 3.986625 2.578462 3.436492 12 H 2.844310 4.284747 4.674947 2.541964 3.766554 13 H 2.218618 3.938705 4.777536 3.680668 4.328618 14 C 3.322060 3.730835 3.289139 2.162912 2.192487 15 H 3.477447 3.621802 3.223878 3.084152 2.619390 16 H 4.268066 4.845358 4.153816 2.568575 2.393289 11 12 13 14 15 11 C 0.000000 12 H 1.119068 0.000000 13 H 1.118322 1.816502 0.000000 14 C 1.502704 2.155786 2.179822 0.000000 15 H 2.162303 3.077158 2.423929 1.118815 0.000000 16 H 2.189108 2.419886 2.692429 1.119349 1.821939 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 -1.227518 0.739804 0.228344 2 6 0 0.024402 1.416511 -0.201304 3 6 0 1.221910 0.822160 -0.066443 4 6 0 1.231807 -0.581566 0.410925 5 1 0 -1.422491 0.902972 1.318057 6 1 0 -2.089766 1.151945 -0.352577 7 1 0 -0.080594 2.415676 -0.648717 8 1 0 2.167945 1.295209 -0.361674 9 1 0 0.908050 -0.614057 1.484731 10 1 0 2.210479 -1.105397 0.301028 11 6 0 -1.200609 -0.803756 0.012985 12 1 0 -1.490002 -1.288772 0.979072 13 1 0 -1.988332 -1.028743 -0.748276 14 6 0 0.149462 -1.301073 -0.420720 15 1 0 0.313737 -1.081199 -1.505347 16 1 0 0.274246 -2.400113 -0.249015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7896009 4.6211542 2.7022893 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7471346003 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986544 -0.007690 0.004368 -0.163257 Ang= -18.82 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) = -0.562859011677E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9997 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 -0.014749916 -0.013660563 -0.007879553 2 6 0.001737949 -0.000974796 0.002710693 3 6 0.002597335 0.004571882 -0.000813436 4 6 -0.010239469 0.003965982 -0.008089340 5 1 0.005327588 0.001579527 0.000623920 6 1 0.000895685 0.002515703 0.000963306 7 1 0.000403533 0.000660444 0.002691196 8 1 -0.000938570 0.000563137 0.001519446 9 1 0.001787421 -0.004466610 0.002213492 10 1 0.003741773 0.001191180 -0.000490028 11 6 0.014781574 0.017877044 0.000910981 12 1 -0.002056055 -0.000164834 -0.000356243 13 1 -0.003460075 -0.003925331 -0.000616116 14 6 0.005268862 -0.012113997 0.009357674 15 1 -0.001820898 -0.001319382 -0.000751082 16 1 -0.003276736 0.003700614 -0.001994910 ------------------------------------------------------------------- Cartesian Forces: Max 0.017877044 RMS 0.005869132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010050408 RMS 0.002203979 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 --- -0.02379 0.00890 0.01648 0.01654 0.02060 Eigenvalues --- 0.03155 0.03465 0.04202 0.04222 0.04716 Eigenvalues --- 0.05455 0.05563 0.06107 0.06708 0.06937 Eigenvalues --- 0.07323 0.08018 0.08897 0.09478 0.11328 Eigenvalues --- 0.12229 0.14265 0.15938 0.16006 0.18702 Eigenvalues --- 0.18819 0.20155 0.22294 0.31874 0.32157 Eigenvalues --- 0.32250 0.32253 0.32321 0.32374 0.32442 Eigenvalues --- 0.32775 0.32782 0.33705 0.33732 0.33912 Eigenvalues --- 0.37165 0.54590 Eigenvectors required to have negative eigenvalues: D39 D7 D42 D8 D10 1 -0.23907 0.23598 -0.23421 0.22957 0.22421 D13 D9 D36 D11 D14 1 0.22394 0.22124 -0.21907 0.21780 0.21753 RFO step: Lambda0=3.223057266D-04 Lambda=-7.76257223D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05844582 RMS(Int)= 0.00238976 Iteration 2 RMS(Cart)= 0.00240404 RMS(Int)= 0.00089839 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00089839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80917 -0.00151 0.00000 0.00157 0.00125 2.81043 R2 2.11456 0.00128 0.00000 0.01054 0.01054 2.12511 R3 2.11345 0.00149 0.00000 0.00994 0.00994 2.12340 R4 2.94560 -0.01005 0.00000 -0.11200 -0.11208 2.83352 R5 2.53918 -0.00347 0.00000 -0.00461 -0.00449 2.53469 R6 2.07830 -0.00051 0.00000 -0.00187 -0.00187 2.07642 R7 2.80191 0.00223 0.00000 0.01548 0.01588 2.81780 R8 2.07519 -0.00150 0.00000 -0.00527 -0.00527 2.06991 R9 2.12031 0.00084 0.00000 0.00440 0.00440 2.12472 R10 2.10793 -0.00075 0.00000 -0.00096 -0.00096 2.10698 R11 2.91581 -0.00457 0.00000 -0.02490 -0.02522 2.89060 R12 2.11473 0.00066 0.00000 0.00747 0.00747 2.12220 R13 2.11332 0.00061 0.00000 0.00728 0.00728 2.12060 R14 2.83970 0.00547 0.00000 0.02945 0.02966 2.86935 R15 2.11425 0.00037 0.00000 0.00275 0.00275 2.11700 R16 2.11526 -0.00031 0.00000 0.00006 0.00006 2.11532 A1 1.94102 -0.00447 0.00000 -0.06625 -0.06691 1.87411 A2 1.90859 -0.00157 0.00000 -0.01272 -0.01376 1.89482 A3 1.97830 0.00388 0.00000 0.03960 0.03772 2.01601 A4 1.89417 -0.00062 0.00000 -0.02921 -0.03132 1.86286 A5 1.85663 0.00168 0.00000 0.03205 0.03317 1.88980 A6 1.88227 0.00117 0.00000 0.03750 0.03758 1.91986 A7 2.11786 -0.00015 0.00000 0.00652 0.00458 2.12245 A8 2.03840 -0.00061 0.00000 -0.00823 -0.00726 2.03114 A9 2.12678 0.00075 0.00000 0.00168 0.00264 2.12942 A10 2.04545 -0.00075 0.00000 0.01690 0.01561 2.06107 A11 2.15345 0.00059 0.00000 -0.00622 -0.00561 2.14785 A12 2.08132 0.00016 0.00000 -0.01044 -0.00981 2.07151 A13 1.91093 -0.00201 0.00000 -0.01427 -0.01436 1.89656 A14 2.00284 -0.00163 0.00000 -0.03521 -0.03557 1.96727 A15 1.83719 0.00212 0.00000 0.03581 0.03327 1.87046 A16 1.91118 -0.00118 0.00000 -0.02798 -0.02933 1.88185 A17 1.87540 0.00124 0.00000 0.02189 0.02228 1.89768 A18 1.92128 0.00177 0.00000 0.02592 0.02732 1.94860 A19 1.88121 0.00084 0.00000 0.01420 0.01417 1.89538 A20 1.85575 0.00338 0.00000 0.05898 0.06046 1.91621 A21 1.96396 -0.00027 0.00000 0.02567 0.02460 1.98856 A22 1.89475 -0.00079 0.00000 -0.02638 -0.02858 1.86617 A23 1.91565 -0.00051 0.00000 -0.02777 -0.02771 1.88794 A24 1.94958 -0.00247 0.00000 -0.04241 -0.04411 1.90547 A25 1.89687 -0.00071 0.00000 0.01905 0.01783 1.91470 A26 1.90485 0.00067 0.00000 -0.00255 -0.00270 1.90216 A27 1.87232 0.00333 0.00000 0.05366 0.05480 1.92712 A28 1.92482 -0.00148 0.00000 -0.02598 -0.02569 1.89913 A29 1.96149 -0.00066 0.00000 -0.02010 -0.02139 1.94010 A30 1.90212 -0.00098 0.00000 -0.02139 -0.02237 1.87975 D1 1.48759 0.00378 0.00000 0.12064 0.11918 1.60677 D2 -1.67188 0.00346 0.00000 0.11837 0.11690 -1.55497 D3 -2.70396 -0.00082 0.00000 0.03451 0.03551 -2.66845 D4 0.41976 -0.00114 0.00000 0.03223 0.03323 0.45299 D5 -0.60330 0.00212 0.00000 0.09942 0.10007 -0.50323 D6 2.52042 0.00181 0.00000 0.09715 0.09779 2.61821 D7 2.24175 -0.00093 0.00000 -0.07517 -0.07625 2.16550 D8 -2.01248 0.00026 0.00000 -0.06919 -0.07045 -2.08293 D9 0.12715 -0.00068 0.00000 -0.06614 -0.06687 0.06027 D10 0.10334 0.00109 0.00000 -0.03913 -0.03933 0.06401 D11 2.13230 0.00227 0.00000 -0.03315 -0.03353 2.09877 D12 -2.01126 0.00133 0.00000 -0.03010 -0.02996 -2.04122 D13 -1.92591 0.00039 0.00000 -0.03972 -0.03970 -1.96561 D14 0.10305 0.00158 0.00000 -0.03374 -0.03390 0.06914 D15 2.24267 0.00064 0.00000 -0.03069 -0.03032 2.21235 D16 0.09596 -0.00081 0.00000 -0.02678 -0.02652 0.06944 D17 -3.12908 -0.00067 0.00000 -0.02396 -0.02410 3.13001 D18 -3.02684 -0.00046 0.00000 -0.02430 -0.02401 -3.05086 D19 0.03130 -0.00033 0.00000 -0.02147 -0.02159 0.00971 D20 -1.20392 -0.00283 0.00000 -0.10619 -0.10579 -1.30971 D21 2.92233 0.00151 0.00000 -0.03222 -0.03362 2.88871 D22 0.80732 -0.00123 0.00000 -0.06887 -0.06926 0.73806 D23 2.01752 -0.00297 0.00000 -0.10903 -0.10824 1.90928 D24 -0.13941 0.00136 0.00000 -0.03507 -0.03607 -0.17548 D25 -2.25442 -0.00138 0.00000 -0.07171 -0.07171 -2.32613 D26 -1.22388 0.00337 0.00000 0.10031 0.10047 -1.12341 D27 0.87599 0.00156 0.00000 0.07868 0.07828 0.95426 D28 2.93442 0.00261 0.00000 0.08186 0.08125 3.01567 D29 0.81176 0.00268 0.00000 0.11159 0.11187 0.92364 D30 2.91163 0.00086 0.00000 0.08996 0.08967 3.00131 D31 -1.31312 0.00192 0.00000 0.09314 0.09265 -1.22047 D32 2.89184 0.00299 0.00000 0.10552 0.10582 2.99766 D33 -1.29148 0.00118 0.00000 0.08388 0.08362 -1.20786 D34 0.76695 0.00223 0.00000 0.08707 0.08660 0.85355 D35 0.73887 -0.00152 0.00000 -0.01331 -0.01441 0.72446 D36 -1.34858 -0.00102 0.00000 -0.00639 -0.00649 -1.35507 D37 2.80840 0.00175 0.00000 0.05349 0.05248 2.86087 D38 -1.35593 -0.00204 0.00000 -0.02901 -0.02900 -1.38493 D39 2.83980 -0.00155 0.00000 -0.02209 -0.02108 2.81873 D40 0.71360 0.00122 0.00000 0.03779 0.03789 0.75148 D41 2.82477 0.00090 0.00000 0.05047 0.04876 2.87352 D42 0.73731 0.00140 0.00000 0.05739 0.05668 0.79399 D43 -1.38889 0.00417 0.00000 0.11727 0.11564 -1.27325 Item Value Threshold Converged? Maximum Force 0.010050 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.225794 0.001800 NO RMS Displacement 0.057965 0.001200 NO Predicted change in Energy=-4.639770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098720 1.416521 0.176866 2 6 0 1.182531 0.769814 -0.212971 3 6 0 1.370165 -0.552128 -0.085090 4 6 0 0.221746 -1.382701 0.378268 5 1 0 0.003585 1.746541 1.247031 6 1 0 -0.230869 2.347892 -0.437692 7 1 0 1.956212 1.430368 -0.628230 8 1 0 2.299540 -1.054519 -0.374332 9 1 0 0.083294 -1.221334 1.482334 10 1 0 0.383525 -2.473018 0.210396 11 6 0 -1.318538 0.551614 0.066045 12 1 0 -1.831340 0.525976 1.064821 13 1 0 -2.042122 1.006579 -0.661078 14 6 0 -1.024074 -0.878125 -0.351886 15 1 0 -0.833502 -0.899894 -1.455611 16 1 0 -1.896624 -1.547747 -0.143871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487214 0.000000 3 C 2.470187 1.341302 0.000000 4 C 2.824696 2.430226 1.491113 0.000000 5 H 1.124558 2.115541 2.987636 3.254920 0.000000 6 H 1.123654 2.130382 3.331329 3.845514 1.804129 7 H 2.207060 1.098796 2.137462 3.454674 2.725678 8 H 3.487335 2.145213 1.095352 2.234131 3.968144 9 H 2.948839 2.836733 2.135578 1.124353 2.978255 10 H 3.919464 3.366543 2.179585 1.114964 4.361611 11 C 1.499434 2.526026 2.910363 2.492295 2.137893 12 H 2.140913 3.282625 3.568507 2.886099 2.211318 13 H 2.155694 3.264238 3.795397 3.451667 2.893672 14 C 2.530071 2.757555 2.431016 1.529637 3.240601 15 H 2.927569 2.897666 2.618285 2.170199 3.874093 16 H 3.481698 3.854487 3.415645 2.188005 4.049412 6 7 8 9 10 6 H 0.000000 7 H 2.379386 0.000000 8 H 4.240682 2.521309 0.000000 9 H 4.065043 3.872186 2.895995 0.000000 10 H 4.902925 4.291044 2.454621 1.809607 0.000000 11 C 2.159489 3.460956 3.982975 2.667274 3.473651 12 H 2.852794 4.246163 4.651161 2.625496 3.824870 13 H 2.264876 4.020865 4.814601 3.751694 4.330223 14 C 3.323210 3.779896 3.328368 2.169889 2.200268 15 H 3.456506 3.727892 3.317985 3.094407 2.594504 16 H 4.247008 4.893682 4.231334 2.582860 2.486104 11 12 13 14 15 11 C 0.000000 12 H 1.123021 0.000000 13 H 1.122175 1.803923 0.000000 14 C 1.518397 2.151799 2.164286 0.000000 15 H 2.158141 3.062901 2.393049 1.120267 0.000000 16 H 2.187593 2.401151 2.610221 1.119378 1.808481 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 -1.268644 0.661672 0.187820 2 6 0 -0.045977 1.424279 -0.180043 3 6 0 1.178265 0.888954 -0.062783 4 6 0 1.283626 -0.535586 0.365007 5 1 0 -1.498759 0.894532 1.263670 6 1 0 -2.129934 1.052111 -0.419086 7 1 0 -0.202774 2.439447 -0.570173 8 1 0 2.093526 1.424860 -0.336458 9 1 0 1.071086 -0.596911 1.467384 10 1 0 2.297673 -0.964236 0.188621 11 6 0 -1.170072 -0.827159 0.039607 12 1 0 -1.419015 -1.302543 1.026123 13 1 0 -1.934824 -1.186964 -0.698614 14 6 0 0.203213 -1.314143 -0.387554 15 1 0 0.324098 -1.135369 -1.486838 16 1 0 0.316458 -2.413035 -0.206950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7998216 4.6273157 2.6677185 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6662573241 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.003186 -0.004672 -0.023290 Ang= 2.75 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) = -0.938311192766E-02 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9996 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 0.015174656 0.010628532 -0.000759346 2 6 -0.000044299 -0.003771771 -0.001573723 3 6 -0.005292296 0.001853192 -0.001459187 4 6 -0.001795247 0.005492112 -0.001717770 5 1 0.001327844 0.002070877 0.001319248 6 1 -0.000679074 0.000230122 -0.000047399 7 1 0.000976323 0.000823822 0.002230892 8 1 0.000981722 -0.000683106 0.001838410 9 1 -0.000047274 -0.002382361 0.000295239 10 1 0.000567977 -0.000250232 -0.002481665 11 6 -0.013300223 -0.011608678 -0.000777384 12 1 -0.001704586 0.000135569 0.000215779 13 1 -0.000148964 -0.000767754 -0.000200421 14 6 0.004127001 -0.001792179 0.002822778 15 1 -0.000491386 -0.001756001 -0.000940051 16 1 0.000347828 0.001777855 0.001234600 ------------------------------------------------------------------- Cartesian Forces: Max 0.015174656 RMS 0.004122028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018407678 RMS 0.002256942 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 --- -0.02595 -0.00396 0.01580 0.01643 0.02057 Eigenvalues --- 0.02976 0.03203 0.03937 0.04359 0.04941 Eigenvalues --- 0.05400 0.05587 0.05986 0.06450 0.07472 Eigenvalues --- 0.07659 0.08343 0.09445 0.09872 0.11609 Eigenvalues --- 0.12477 0.15085 0.15952 0.16011 0.19131 Eigenvalues --- 0.19423 0.20426 0.22330 0.31970 0.32162 Eigenvalues --- 0.32250 0.32254 0.32323 0.32379 0.32444 Eigenvalues --- 0.32782 0.32814 0.33706 0.33735 0.34027 Eigenvalues --- 0.37176 0.54724 Eigenvectors required to have negative eigenvalues: D7 D8 D9 D10 D13 1 -0.24641 -0.24288 -0.23491 -0.22636 -0.22500 D11 D14 D12 D39 D15 1 -0.22284 -0.22148 -0.21486 0.21374 -0.21351 RFO step: Lambda0=3.967242839D-04 Lambda=-1.11885552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.08613710 RMS(Int)= 0.00492763 Iteration 2 RMS(Cart)= 0.00495124 RMS(Int)= 0.00132698 Iteration 3 RMS(Cart)= 0.00001572 RMS(Int)= 0.00132691 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81043 -0.00044 0.00000 -0.00842 -0.00836 2.80206 R2 2.12511 0.00198 0.00000 0.00253 0.00253 2.12764 R3 2.12340 0.00030 0.00000 -0.00684 -0.00684 2.11656 R4 2.83352 0.01841 0.00000 0.15824 0.15861 2.99213 R5 2.53469 -0.00183 0.00000 -0.00546 -0.00475 2.52995 R6 2.07642 0.00034 0.00000 0.00152 0.00152 2.07795 R7 2.81780 -0.00212 0.00000 -0.00187 -0.00131 2.81649 R8 2.06991 0.00066 0.00000 0.00446 0.00446 2.07438 R9 2.12472 -0.00005 0.00000 0.00728 0.00728 2.13200 R10 2.10698 0.00070 0.00000 0.01296 0.01296 2.11994 R11 2.89060 -0.00483 0.00000 -0.18421 -0.18606 2.70453 R12 2.12220 0.00097 0.00000 -0.00324 -0.00324 2.11896 R13 2.12060 -0.00009 0.00000 -0.00861 -0.00861 2.11199 R14 2.86935 -0.00076 0.00000 0.00135 0.00147 2.87083 R15 2.11700 0.00088 0.00000 0.01358 0.01358 2.13057 R16 2.11532 -0.00111 0.00000 0.00439 0.00439 2.11971 A1 1.87411 0.00033 0.00000 0.00708 0.00645 1.88056 A2 1.89482 0.00130 0.00000 0.03532 0.03700 1.93183 A3 2.01601 -0.00310 0.00000 -0.03062 -0.03297 1.98305 A4 1.86286 -0.00090 0.00000 -0.00414 -0.00465 1.85821 A5 1.88980 0.00114 0.00000 -0.00547 -0.00358 1.88622 A6 1.91986 0.00131 0.00000 -0.00073 -0.00110 1.91876 A7 2.12245 -0.00004 0.00000 0.00552 0.00395 2.12639 A8 2.03114 -0.00026 0.00000 -0.00272 -0.00211 2.02903 A9 2.12942 0.00031 0.00000 -0.00226 -0.00170 2.12772 A10 2.06107 0.00295 0.00000 0.04259 0.04144 2.10250 A11 2.14785 -0.00077 0.00000 -0.01132 -0.01121 2.13663 A12 2.07151 -0.00215 0.00000 -0.02839 -0.02810 2.04341 A13 1.89656 -0.00003 0.00000 -0.00054 -0.00280 1.89376 A14 1.96727 -0.00091 0.00000 -0.06738 -0.06709 1.90018 A15 1.87046 0.00171 0.00000 0.06810 0.06524 1.93571 A16 1.88185 0.00021 0.00000 -0.02476 -0.02572 1.85613 A17 1.89768 0.00031 0.00000 0.03620 0.03418 1.93185 A18 1.94860 -0.00123 0.00000 -0.00810 -0.00484 1.94376 A19 1.89538 0.00076 0.00000 -0.01274 -0.01289 1.88249 A20 1.91621 0.00122 0.00000 -0.00332 -0.00203 1.91418 A21 1.98856 -0.00175 0.00000 0.01389 0.01169 2.00025 A22 1.86617 -0.00061 0.00000 -0.00828 -0.00865 1.85751 A23 1.88794 0.00059 0.00000 0.01316 0.01476 1.90269 A24 1.90547 -0.00015 0.00000 -0.00390 -0.00411 1.90136 A25 1.91470 0.00115 0.00000 0.06187 0.05793 1.97263 A26 1.90216 -0.00079 0.00000 0.01114 0.01121 1.91337 A27 1.92712 0.00016 0.00000 0.01820 0.02116 1.94828 A28 1.89913 0.00026 0.00000 -0.00914 -0.00936 1.88978 A29 1.94010 -0.00098 0.00000 -0.05968 -0.05968 1.88042 A30 1.87975 0.00017 0.00000 -0.02335 -0.02507 1.85468 D1 1.60677 0.00118 0.00000 0.08082 0.07958 1.68636 D2 -1.55497 0.00179 0.00000 0.11067 0.10910 -1.44588 D3 -2.66845 0.00095 0.00000 0.09740 0.09690 -2.57154 D4 0.45299 0.00157 0.00000 0.12724 0.12641 0.57941 D5 -0.50323 0.00148 0.00000 0.10250 0.10041 -0.40282 D6 2.61821 0.00209 0.00000 0.13235 0.12992 2.74813 D7 2.16550 -0.00040 0.00000 0.00513 0.00433 2.16983 D8 -2.08293 -0.00002 0.00000 -0.01392 -0.01431 -2.09724 D9 0.06027 -0.00055 0.00000 -0.01162 -0.01287 0.04740 D10 0.06401 0.00037 0.00000 0.02038 0.01985 0.08387 D11 2.09877 0.00075 0.00000 0.00133 0.00121 2.09998 D12 -2.04122 0.00022 0.00000 0.00362 0.00266 -2.03856 D13 -1.96561 0.00008 0.00000 0.02884 0.02802 -1.93759 D14 0.06914 0.00046 0.00000 0.00979 0.00938 0.07852 D15 2.21235 -0.00007 0.00000 0.01209 0.01083 2.22317 D16 0.06944 0.00081 0.00000 -0.01611 -0.01913 0.05031 D17 3.13001 0.00119 0.00000 0.02464 0.02238 -3.13080 D18 -3.05086 0.00016 0.00000 -0.04765 -0.05031 -3.10117 D19 0.00971 0.00054 0.00000 -0.00689 -0.00880 0.00091 D20 -1.30971 -0.00075 0.00000 -0.13617 -0.13617 -1.44588 D21 2.88871 -0.00042 0.00000 -0.06276 -0.06458 2.82413 D22 0.73806 0.00052 0.00000 -0.05705 -0.05850 0.67956 D23 1.90928 -0.00117 0.00000 -0.17573 -0.17610 1.73318 D24 -0.17548 -0.00083 0.00000 -0.10232 -0.10452 -0.28000 D25 -2.32613 0.00010 0.00000 -0.09661 -0.09844 -2.42457 D26 -1.12341 -0.00008 0.00000 0.12250 0.12204 -1.00136 D27 0.95426 0.00044 0.00000 0.15473 0.15422 1.10848 D28 3.01567 0.00027 0.00000 0.14374 0.14306 -3.12445 D29 0.92364 0.00097 0.00000 0.17762 0.17799 1.10162 D30 3.00131 0.00149 0.00000 0.20984 0.21016 -3.07172 D31 -1.22047 0.00132 0.00000 0.19885 0.19900 -1.02147 D32 2.99766 0.00067 0.00000 0.16530 0.16501 -3.12052 D33 -1.20786 0.00119 0.00000 0.19752 0.19718 -1.01068 D34 0.85355 0.00102 0.00000 0.18653 0.18602 1.03957 D35 0.72446 -0.00047 0.00000 -0.07689 -0.07744 0.64702 D36 -1.35507 -0.00034 0.00000 -0.12143 -0.12109 -1.47616 D37 2.86087 -0.00013 0.00000 -0.05143 -0.05297 2.80790 D38 -1.38493 -0.00072 0.00000 -0.07909 -0.07939 -1.46432 D39 2.81873 -0.00060 0.00000 -0.12363 -0.12305 2.69568 D40 0.75148 -0.00038 0.00000 -0.05362 -0.05492 0.69656 D41 2.87352 -0.00024 0.00000 -0.07438 -0.07496 2.79856 D42 0.79399 -0.00011 0.00000 -0.11892 -0.11861 0.67538 D43 -1.27325 0.00010 0.00000 -0.04892 -0.05049 -1.32374 Item Value Threshold Converged? Maximum Force 0.018408 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.356781 0.001800 NO RMS Displacement 0.085648 0.001200 NO Predicted change in Energy=-8.132836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065251 1.478986 0.151348 2 6 0 1.210095 0.798494 -0.178930 3 6 0 1.348647 -0.529310 -0.078427 4 6 0 0.190956 -1.382372 0.313224 5 1 0 0.010673 1.855459 1.209720 6 1 0 -0.211924 2.380698 -0.496635 7 1 0 2.037691 1.446427 -0.502030 8 1 0 2.291066 -1.041944 -0.310873 9 1 0 0.103969 -1.373507 1.438035 10 1 0 0.407279 -2.443805 0.021595 11 6 0 -1.331928 0.533744 0.055914 12 1 0 -1.860095 0.565687 1.044520 13 1 0 -2.048924 0.940463 -0.698778 14 6 0 -1.017935 -0.911558 -0.291084 15 1 0 -0.938895 -0.996781 -1.412528 16 1 0 -1.900616 -1.534842 0.009929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482788 0.000000 3 C 2.466811 1.338791 0.000000 4 C 2.877362 2.457037 1.490420 0.000000 5 H 1.125899 2.117579 3.022685 3.364484 0.000000 6 H 1.120037 2.150918 3.328428 3.870256 1.799188 7 H 2.202346 1.099603 2.134891 3.475222 2.684436 8 H 3.481517 2.138484 1.097714 2.217171 3.988400 9 H 3.133833 2.925009 2.135779 1.128204 3.238372 10 H 3.953278 3.346226 2.135760 1.121822 4.478014 11 C 1.583369 2.566539 2.886800 2.461074 2.209247 12 H 2.203029 3.313171 3.571563 2.921736 2.278284 13 H 2.224338 3.303272 3.753474 3.381830 2.953223 14 C 2.611140 2.810867 2.406667 1.431178 3.311620 15 H 3.055877 3.059891 2.689089 2.098443 3.989127 16 H 3.531532 3.893154 3.402442 2.118941 4.072673 6 7 8 9 10 6 H 0.000000 7 H 2.435910 0.000000 8 H 4.244283 2.508531 0.000000 9 H 4.235186 3.931306 2.819930 0.000000 10 H 4.891606 4.250451 2.371582 1.801066 0.000000 11 C 2.229565 3.535339 3.967796 2.758562 3.448452 12 H 2.895841 4.284887 4.653354 2.787988 3.904409 13 H 2.343013 4.122516 4.787058 3.815151 4.243248 14 C 3.395712 3.865416 3.311627 2.112325 2.115841 15 H 3.574173 3.957062 3.412964 3.058626 2.441879 16 H 4.294153 4.965917 4.232736 2.466551 2.480470 11 12 13 14 15 11 C 0.000000 12 H 1.121304 0.000000 13 H 1.117616 1.793099 0.000000 14 C 1.519177 2.162250 2.158504 0.000000 15 H 2.157152 3.054014 2.344040 1.127452 0.000000 16 H 2.145827 2.341846 2.579031 1.121703 1.799389 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 -1.456317 -0.295822 0.150657 2 6 0 -0.983963 1.075794 -0.156282 3 6 0 0.306724 1.417083 -0.056230 4 6 0 1.331342 0.398830 0.310743 5 1 0 -1.834331 -0.299351 1.211195 6 1 0 -2.327766 -0.568565 -0.497934 7 1 0 -1.754306 1.798604 -0.461642 8 1 0 0.665496 2.431941 -0.271454 9 1 0 1.342131 0.290270 1.433661 10 1 0 2.344712 0.782950 0.020885 11 6 0 -0.326323 -1.398183 0.028294 12 1 0 -0.270534 -1.943495 1.006480 13 1 0 -0.620778 -2.155276 -0.739281 14 6 0 1.050784 -0.856896 -0.315923 15 1 0 1.116678 -0.744383 -1.435809 16 1 0 1.805214 -1.637525 -0.033662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7742618 4.6125753 2.6049583 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3365276132 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938119 0.002356 0.003939 -0.346281 Ang= 40.52 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) = -0.350052319581E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9998 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 -0.024745143 -0.021074038 -0.000451749 2 6 -0.004211160 -0.001994245 -0.000372291 3 6 0.002408083 0.003413239 -0.000746946 4 6 0.063324128 -0.024171608 0.031543199 5 1 -0.001481718 -0.000999100 -0.001317531 6 1 -0.001368943 -0.002951903 -0.001436027 7 1 0.000280927 0.000401350 0.000805546 8 1 0.000690324 -0.000005343 0.001058340 9 1 0.001147936 -0.000622063 0.001072876 10 1 -0.000000417 -0.003281566 -0.000407695 11 6 0.023866168 0.022095833 0.004305110 12 1 0.002080432 0.000603235 0.000183679 13 1 0.002230135 0.002066624 -0.001299600 14 6 -0.060975197 0.028795465 -0.032639033 15 1 -0.001286589 0.000019798 -0.000979410 16 1 -0.001958966 -0.002295679 0.000681532 ------------------------------------------------------------------- Cartesian Forces: Max 0.063324128 RMS 0.016730834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071302611 RMS 0.008890319 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 --- -0.03386 -0.02322 0.01554 0.01627 0.02052 Eigenvalues --- 0.03062 0.03113 0.03884 0.04520 0.04910 Eigenvalues --- 0.05241 0.05683 0.05915 0.07571 0.07866 Eigenvalues --- 0.08079 0.09099 0.09331 0.10064 0.11884 Eigenvalues --- 0.12535 0.15987 0.15997 0.19204 0.19411 Eigenvalues --- 0.20190 0.22296 0.24427 0.32132 0.32168 Eigenvalues --- 0.32251 0.32256 0.32327 0.32381 0.32454 Eigenvalues --- 0.32808 0.33446 0.33707 0.33735 0.34199 Eigenvalues --- 0.37274 0.54902 Eigenvectors required to have negative eigenvalues: D30 D33 D31 D39 D34 1 -0.26215 -0.24830 -0.23460 0.22465 -0.22075 D27 D40 D42 D29 D43 1 -0.21805 0.21603 0.21331 -0.20596 0.20469 RFO step: Lambda0=7.684022849D-03 Lambda=-3.42855604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.07695444 RMS(Int)= 0.00808155 Iteration 2 RMS(Cart)= 0.01065080 RMS(Int)= 0.00101604 Iteration 3 RMS(Cart)= 0.00002788 RMS(Int)= 0.00101586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80206 0.00177 0.00000 -0.01200 -0.01213 2.78993 R2 2.12764 -0.00167 0.00000 0.00026 0.00026 2.12790 R3 2.11656 -0.00137 0.00000 -0.00089 -0.00089 2.11567 R4 2.99213 -0.03394 0.00000 0.03399 0.03260 3.02473 R5 2.52995 -0.00073 0.00000 -0.00599 -0.00480 2.52515 R6 2.07795 0.00021 0.00000 0.00030 0.00030 2.07825 R7 2.81649 -0.00135 0.00000 -0.01757 -0.01613 2.80036 R8 2.07438 0.00037 0.00000 -0.00090 -0.00090 2.07348 R9 2.13200 0.00098 0.00000 -0.00821 -0.00821 2.12379 R10 2.11994 0.00321 0.00000 -0.00663 -0.00663 2.11331 R11 2.70453 0.07130 0.00000 0.27314 0.27325 2.97779 R12 2.11896 -0.00080 0.00000 -0.00044 -0.00044 2.11852 R13 2.11199 0.00020 0.00000 -0.00050 -0.00050 2.11149 R14 2.87083 0.00031 0.00000 -0.01349 -0.01447 2.85636 R15 2.13057 0.00088 0.00000 -0.00779 -0.00779 2.12278 R16 2.11971 0.00300 0.00000 -0.00989 -0.00989 2.10982 A1 1.88056 -0.00420 0.00000 -0.02013 -0.01941 1.86116 A2 1.93183 -0.00093 0.00000 -0.00017 0.00137 1.93320 A3 1.98305 0.01102 0.00000 0.02541 0.02157 2.00462 A4 1.85821 0.00255 0.00000 -0.00074 -0.00126 1.85695 A5 1.88622 -0.00067 0.00000 0.00296 0.00364 1.88986 A6 1.91876 -0.00814 0.00000 -0.00909 -0.00761 1.91115 A7 2.12639 0.00584 0.00000 0.03120 0.02970 2.15610 A8 2.02903 -0.00312 0.00000 -0.02023 -0.01951 2.00953 A9 2.12772 -0.00272 0.00000 -0.01103 -0.01028 2.11744 A10 2.10250 -0.00425 0.00000 0.01842 0.01851 2.12102 A11 2.13663 0.00190 0.00000 -0.00808 -0.00811 2.12852 A12 2.04341 0.00240 0.00000 -0.01021 -0.01029 2.03312 A13 1.89376 0.00200 0.00000 0.01983 0.02024 1.91401 A14 1.90018 0.00400 0.00000 0.01699 0.01729 1.91747 A15 1.93571 -0.00963 0.00000 -0.03164 -0.03346 1.90224 A16 1.85613 -0.00174 0.00000 0.00337 0.00289 1.85902 A17 1.93185 0.00139 0.00000 -0.00672 -0.00585 1.92600 A18 1.94376 0.00437 0.00000 0.00063 0.00102 1.94478 A19 1.88249 -0.00254 0.00000 -0.00494 -0.00449 1.87800 A20 1.91418 -0.00157 0.00000 0.01160 0.01380 1.92798 A21 2.00025 0.00209 0.00000 -0.01096 -0.01535 1.98490 A22 1.85751 0.00133 0.00000 -0.00008 -0.00071 1.85680 A23 1.90269 0.00227 0.00000 0.00878 0.01040 1.91309 A24 1.90136 -0.00156 0.00000 -0.00365 -0.00264 1.89872 A25 1.97263 -0.00625 0.00000 -0.04036 -0.04250 1.93013 A26 1.91337 0.00173 0.00000 -0.01353 -0.01375 1.89962 A27 1.94828 0.00212 0.00000 0.01083 0.01269 1.96097 A28 1.88978 0.00106 0.00000 0.01929 0.01939 1.90916 A29 1.88042 0.00290 0.00000 0.02334 0.02381 1.90423 A30 1.85468 -0.00129 0.00000 0.00385 0.00322 1.85790 D1 1.68636 -0.00233 0.00000 0.09177 0.09136 1.77772 D2 -1.44588 -0.00158 0.00000 0.09918 0.09898 -1.34690 D3 -2.57154 -0.00220 0.00000 0.07919 0.07955 -2.49200 D4 0.57941 -0.00146 0.00000 0.08660 0.08716 0.66657 D5 -0.40282 -0.00542 0.00000 0.08617 0.08704 -0.31579 D6 2.74813 -0.00467 0.00000 0.09358 0.09465 2.84278 D7 2.16983 -0.00064 0.00000 -0.17804 -0.17914 1.99069 D8 -2.09724 -0.00130 0.00000 -0.17472 -0.17518 -2.27243 D9 0.04740 -0.00306 0.00000 -0.17843 -0.17915 -0.13174 D10 0.08387 -0.00177 0.00000 -0.17060 -0.17072 -0.08686 D11 2.09998 -0.00242 0.00000 -0.16729 -0.16676 1.93321 D12 -2.03856 -0.00419 0.00000 -0.17099 -0.17073 -2.20929 D13 -1.93759 -0.00005 0.00000 -0.16648 -0.16716 -2.10475 D14 0.07852 -0.00071 0.00000 -0.16317 -0.16321 -0.08468 D15 2.22317 -0.00247 0.00000 -0.16687 -0.16717 2.05600 D16 0.05031 -0.00438 0.00000 -0.01240 -0.01128 0.03903 D17 -3.13080 -0.00290 0.00000 -0.00853 -0.00781 -3.13860 D18 -3.10117 -0.00516 0.00000 -0.02026 -0.01938 -3.12055 D19 0.00091 -0.00368 0.00000 -0.01639 -0.01591 -0.01500 D20 -1.44588 -0.00024 0.00000 -0.02930 -0.02900 -1.47487 D21 2.82413 -0.00138 0.00000 -0.05298 -0.05343 2.77070 D22 0.67956 -0.00327 0.00000 -0.04457 -0.04431 0.63525 D23 1.73318 -0.00164 0.00000 -0.03298 -0.03229 1.70089 D24 -0.28000 -0.00278 0.00000 -0.05665 -0.05672 -0.33673 D25 -2.42457 -0.00467 0.00000 -0.04824 -0.04760 -2.47217 D26 -1.00136 0.00254 0.00000 -0.02302 -0.02328 -1.02464 D27 1.10848 0.00093 0.00000 -0.03501 -0.03544 1.07304 D28 -3.12445 0.00172 0.00000 -0.03223 -0.03256 3.12617 D29 1.10162 -0.00041 0.00000 -0.02350 -0.02350 1.07813 D30 -3.07172 -0.00202 0.00000 -0.03550 -0.03566 -3.10738 D31 -1.02147 -0.00123 0.00000 -0.03271 -0.03278 -1.05425 D32 -3.12052 0.00110 0.00000 -0.02322 -0.02301 3.13965 D33 -1.01068 -0.00051 0.00000 -0.03521 -0.03518 -1.04586 D34 1.03957 0.00028 0.00000 -0.03243 -0.03230 1.00727 D35 0.64702 -0.00095 0.00000 0.12734 0.12533 0.77236 D36 -1.47616 0.00017 0.00000 0.15715 0.15657 -1.31960 D37 2.80790 -0.00033 0.00000 0.13108 0.12975 2.93766 D38 -1.46432 -0.00077 0.00000 0.13463 0.13387 -1.33045 D39 2.69568 0.00036 0.00000 0.16444 0.16510 2.86078 D40 0.69656 -0.00014 0.00000 0.13837 0.13829 0.83485 D41 2.79856 -0.00273 0.00000 0.13192 0.13048 2.92904 D42 0.67538 -0.00160 0.00000 0.16173 0.16171 0.83709 D43 -1.32374 -0.00211 0.00000 0.13565 0.13490 -1.18884 Item Value Threshold Converged? Maximum Force 0.071303 0.000450 NO RMS Force 0.008890 0.000300 NO Maximum Displacement 0.265754 0.001800 NO RMS Displacement 0.080370 0.001200 NO Predicted change in Energy=-2.006389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067744 1.479226 0.097522 2 6 0 1.208889 0.783452 -0.158940 3 6 0 1.368068 -0.537300 -0.033052 4 6 0 0.237844 -1.422412 0.334577 5 1 0 0.022583 1.954167 1.114490 6 1 0 -0.216489 2.316797 -0.630334 7 1 0 2.045477 1.434827 -0.451021 8 1 0 2.330233 -1.027441 -0.227818 9 1 0 0.121308 -1.442584 1.452196 10 1 0 0.459150 -2.472218 0.019046 11 6 0 -1.360356 0.535227 0.097263 12 1 0 -1.776211 0.529557 1.138337 13 1 0 -2.157201 0.964118 -0.558147 14 6 0 -1.077928 -0.882604 -0.343969 15 1 0 -0.947127 -0.906952 -1.459389 16 1 0 -1.965689 -1.520022 -0.115760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476369 0.000000 3 C 2.478907 1.336252 0.000000 4 C 2.927300 2.460148 1.481885 0.000000 5 H 1.126034 2.097503 3.055256 3.472159 0.000000 6 H 1.119564 2.145941 3.318649 3.888336 1.798073 7 H 2.183706 1.099764 2.126703 3.471098 2.610103 8 H 3.484181 2.131077 1.097239 2.202359 4.002127 9 H 3.226121 2.955305 2.140073 1.123859 3.414925 10 H 3.987190 3.345620 2.138400 1.118315 4.580772 11 C 1.600619 2.593892 2.934552 2.538290 2.227254 12 H 2.214504 3.264691 3.520912 2.917641 2.294721 13 H 2.249682 3.394491 3.867493 3.496959 2.920509 14 C 2.606459 2.835403 2.489739 1.575777 3.374240 15 H 2.981800 3.032662 2.744304 2.210920 3.968777 16 H 3.555724 3.922474 3.476568 2.251197 4.187688 6 7 8 9 10 6 H 0.000000 7 H 2.434443 0.000000 8 H 4.222764 2.488708 0.000000 9 H 4.310915 3.950210 2.806090 0.000000 10 H 4.879841 4.242924 2.376820 1.796719 0.000000 11 C 2.238710 3.565052 4.020952 2.818317 3.515885 12 H 2.958912 4.236847 4.599293 2.754710 3.906443 13 H 2.366710 4.230312 4.920618 3.876248 4.357390 14 C 3.325696 3.890708 3.413214 2.231133 2.240817 15 H 3.407892 3.931465 3.503195 3.147345 2.571662 16 H 4.248020 4.993295 4.325522 2.611521 2.608581 11 12 13 14 15 11 C 0.000000 12 H 1.121071 0.000000 13 H 1.117350 1.792220 0.000000 14 C 1.511522 2.163106 2.149670 0.000000 15 H 2.161899 3.082063 2.403626 1.123327 0.000000 16 H 2.153104 2.410277 2.530481 1.116469 1.794063 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 -1.420442 0.444993 0.114131 2 6 0 -0.337191 1.411174 -0.155544 3 6 0 0.961089 1.113251 -0.049332 4 6 0 1.416307 -0.250943 0.308070 5 1 0 -1.821861 0.688134 1.137702 6 1 0 -2.269383 0.590681 -0.601060 7 1 0 -0.670874 2.419717 -0.440108 8 1 0 1.745269 1.853040 -0.253556 9 1 0 1.412076 -0.370406 1.425554 10 1 0 2.474308 -0.397460 -0.023284 11 6 0 -0.970183 -1.090953 0.103219 12 1 0 -1.090554 -1.486925 1.145101 13 1 0 -1.653113 -1.693671 -0.543934 14 6 0 0.452922 -1.304281 -0.359343 15 1 0 0.503901 -1.186481 -1.475312 16 1 0 0.755212 -2.356075 -0.138316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951907 4.5571112 2.5436935 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3831413740 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968538 0.008141 -0.005909 0.248662 Ang= 28.82 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) = -0.561610348302E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9997 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 -0.034441577 -0.021608294 0.003401547 2 6 -0.002389809 -0.001282035 -0.002238597 3 6 -0.003825959 -0.000137885 -0.001047633 4 6 -0.026542037 0.009694891 -0.012660198 5 1 -0.003855213 -0.001027480 -0.000795389 6 1 -0.001424052 -0.003200818 -0.001699958 7 1 0.001342209 0.000703366 -0.000140111 8 1 0.002098243 -0.000289405 0.000914458 9 1 -0.002848567 0.001726316 -0.002496442 10 1 -0.004368109 0.000259282 -0.002941868 11 6 0.034858361 0.020007343 0.003458546 12 1 0.002484737 0.000114354 -0.000223883 13 1 0.003450427 0.003648950 -0.001575405 14 6 0.029488478 -0.004371658 0.011404532 15 1 0.002601987 -0.000901362 0.002574736 16 1 0.003370879 -0.003335566 0.004065665 ------------------------------------------------------------------- Cartesian Forces: Max 0.034858361 RMS 0.010674483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047338864 RMS 0.006949344 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 --- -0.04854 -0.00083 0.01559 0.01643 0.02051 Eigenvalues --- 0.03105 0.03173 0.03954 0.04590 0.04955 Eigenvalues --- 0.05345 0.05650 0.06080 0.07509 0.07575 Eigenvalues --- 0.07895 0.08781 0.09418 0.09927 0.11764 Eigenvalues --- 0.12470 0.15990 0.15998 0.19338 0.19514 Eigenvalues --- 0.21020 0.22716 0.28182 0.32160 0.32195 Eigenvalues --- 0.32255 0.32259 0.32328 0.32388 0.32472 Eigenvalues --- 0.33036 0.33681 0.33726 0.33919 0.34367 Eigenvalues --- 0.39109 0.54981 Eigenvectors required to have negative eigenvalues: D30 D39 D33 D42 D40 1 0.24022 -0.23828 0.22805 -0.22554 -0.21917 D31 D36 D43 D34 D38 1 0.21567 -0.21351 -0.20643 0.20350 -0.20067 RFO step: Lambda0=2.134859691D-04 Lambda=-1.66813900D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.10512563 RMS(Int)= 0.00958434 Iteration 2 RMS(Cart)= 0.01256813 RMS(Int)= 0.00121134 Iteration 3 RMS(Cart)= 0.00005652 RMS(Int)= 0.00121010 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00121010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78993 -0.00008 0.00000 0.01908 0.01887 2.80880 R2 2.12790 -0.00146 0.00000 0.01370 0.01370 2.14160 R3 2.11567 -0.00110 0.00000 0.00626 0.00626 2.12193 R4 3.02473 -0.04734 0.00000 -0.25676 -0.25705 2.76768 R5 2.52515 -0.00126 0.00000 -0.00145 -0.00162 2.52353 R6 2.07825 0.00147 0.00000 0.00667 0.00667 2.08492 R7 2.80036 -0.00301 0.00000 -0.00074 -0.00066 2.79970 R8 2.07348 0.00181 0.00000 0.00822 0.00822 2.08170 R9 2.12379 -0.00222 0.00000 -0.00303 -0.00303 2.12076 R10 2.11331 -0.00028 0.00000 0.00956 0.00956 2.12287 R11 2.97779 -0.04082 0.00000 -0.08157 -0.08052 2.89726 R12 2.11852 -0.00113 0.00000 0.00944 0.00944 2.12795 R13 2.11149 -0.00014 0.00000 0.01030 0.01030 2.12178 R14 2.85636 -0.00178 0.00000 0.01240 0.01190 2.86826 R15 2.12278 -0.00223 0.00000 0.00006 0.00006 2.12284 R16 2.10982 0.00006 0.00000 0.00281 0.00281 2.11263 A1 1.86116 0.00400 0.00000 0.01437 0.01501 1.87616 A2 1.93320 -0.00058 0.00000 -0.02836 -0.02707 1.90613 A3 2.00462 -0.00035 0.00000 0.02047 0.01646 2.02109 A4 1.85695 0.00133 0.00000 -0.00432 -0.00461 1.85235 A5 1.88986 -0.00340 0.00000 0.01332 0.01337 1.90323 A6 1.91115 -0.00082 0.00000 -0.01520 -0.01354 1.89762 A7 2.15610 -0.00258 0.00000 0.00416 0.00010 2.15619 A8 2.00953 0.00154 0.00000 -0.00508 -0.00348 2.00604 A9 2.11744 0.00105 0.00000 0.00033 0.00208 2.11951 A10 2.12102 -0.00448 0.00000 0.00417 0.00031 2.12133 A11 2.12852 0.00180 0.00000 0.00262 0.00391 2.13243 A12 2.03312 0.00267 0.00000 -0.00520 -0.00384 2.02928 A13 1.91401 0.00154 0.00000 0.01258 0.01222 1.92622 A14 1.91747 0.00322 0.00000 0.00764 0.00918 1.92665 A15 1.90224 -0.00122 0.00000 0.00640 0.00443 1.90667 A16 1.85902 0.00181 0.00000 0.00723 0.00671 1.86574 A17 1.92600 -0.00226 0.00000 -0.00619 -0.00445 1.92155 A18 1.94478 -0.00294 0.00000 -0.02719 -0.02797 1.91680 A19 1.87800 -0.00088 0.00000 0.02073 0.02166 1.89966 A20 1.92798 -0.00600 0.00000 -0.02570 -0.02438 1.90360 A21 1.98490 0.00483 0.00000 0.02529 0.02150 2.00640 A22 1.85680 0.00205 0.00000 0.00606 0.00560 1.86240 A23 1.91309 -0.00190 0.00000 -0.00714 -0.00660 1.90649 A24 1.89872 0.00172 0.00000 -0.01986 -0.01872 1.88000 A25 1.93013 0.00397 0.00000 0.01857 0.01860 1.94873 A26 1.89962 -0.00132 0.00000 0.00231 0.00165 1.90127 A27 1.96097 -0.00621 0.00000 -0.04379 -0.04386 1.91711 A28 1.90916 -0.00011 0.00000 0.02285 0.02161 1.93077 A29 1.90423 0.00151 0.00000 -0.00810 -0.00726 1.89697 A30 1.85790 0.00215 0.00000 0.00939 0.00934 1.86725 D1 1.77772 -0.00033 0.00000 0.19212 0.19189 1.96961 D2 -1.34690 -0.00089 0.00000 0.23137 0.23184 -1.11506 D3 -2.49200 0.00319 0.00000 0.18060 0.18086 -2.31114 D4 0.66657 0.00263 0.00000 0.21985 0.22081 0.88738 D5 -0.31579 0.00134 0.00000 0.15264 0.15311 -0.16268 D6 2.84278 0.00078 0.00000 0.19189 0.19306 3.03584 D7 1.99069 0.00225 0.00000 -0.14396 -0.14421 1.84648 D8 -2.27243 0.00100 0.00000 -0.13865 -0.13860 -2.41102 D9 -0.13174 0.00219 0.00000 -0.16591 -0.16629 -0.29804 D10 -0.08686 -0.00020 0.00000 -0.18474 -0.18451 -0.27137 D11 1.93321 -0.00145 0.00000 -0.17943 -0.17890 1.75431 D12 -2.20929 -0.00026 0.00000 -0.20670 -0.20660 -2.41588 D13 -2.10475 0.00054 0.00000 -0.17881 -0.17902 -2.28378 D14 -0.08468 -0.00072 0.00000 -0.17350 -0.17341 -0.25809 D15 2.05600 0.00047 0.00000 -0.20076 -0.20111 1.85489 D16 0.03903 0.00049 0.00000 -0.00510 -0.00322 0.03582 D17 -3.13860 0.00019 0.00000 0.04923 0.05145 -3.08715 D18 -3.12055 0.00109 0.00000 -0.04675 -0.04573 3.11691 D19 -0.01500 0.00078 0.00000 0.00759 0.00894 -0.00606 D20 -1.47487 0.00173 0.00000 -0.12507 -0.12383 -1.59871 D21 2.77070 -0.00323 0.00000 -0.14565 -0.14489 2.62581 D22 0.63525 -0.00085 0.00000 -0.12095 -0.11890 0.51636 D23 1.70089 0.00203 0.00000 -0.17672 -0.17558 1.52531 D24 -0.33673 -0.00293 0.00000 -0.19730 -0.19664 -0.53337 D25 -2.47217 -0.00055 0.00000 -0.17260 -0.17065 -2.64281 D26 -1.02464 0.00031 0.00000 0.08716 0.08889 -0.93575 D27 1.07304 0.00178 0.00000 0.12816 0.12874 1.20177 D28 3.12617 -0.00014 0.00000 0.11496 0.11554 -3.04147 D29 1.07813 0.00004 0.00000 0.10290 0.10402 1.18215 D30 -3.10738 0.00151 0.00000 0.14389 0.14387 -2.96351 D31 -1.05425 -0.00041 0.00000 0.13069 0.13068 -0.92357 D32 3.13965 -0.00101 0.00000 0.09079 0.09235 -3.05119 D33 -1.04586 0.00046 0.00000 0.13178 0.13219 -0.91367 D34 1.00727 -0.00146 0.00000 0.11858 0.11900 1.12627 D35 0.77236 0.00354 0.00000 0.07902 0.07867 0.85102 D36 -1.31960 0.00277 0.00000 0.05012 0.05009 -1.26951 D37 2.93766 -0.00059 0.00000 0.03067 0.03081 2.96847 D38 -1.33045 0.00279 0.00000 0.04057 0.04062 -1.28983 D39 2.86078 0.00203 0.00000 0.01167 0.01204 2.87282 D40 0.83485 -0.00134 0.00000 -0.00778 -0.00724 0.82761 D41 2.92904 0.00043 0.00000 0.04842 0.04781 2.97685 D42 0.83709 -0.00034 0.00000 0.01952 0.01923 0.85632 D43 -1.18884 -0.00370 0.00000 0.00007 -0.00005 -1.18889 Item Value Threshold Converged? Maximum Force 0.047339 0.000450 NO RMS Force 0.006949 0.000300 NO Maximum Displacement 0.355987 0.001800 NO RMS Displacement 0.108110 0.001200 NO Predicted change in Energy=-1.291247D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122351 1.453612 0.043739 2 6 0 1.191420 0.778453 -0.121834 3 6 0 1.364096 -0.540020 0.001005 4 6 0 0.226128 -1.448646 0.273731 5 1 0 -0.061326 2.093558 0.977057 6 1 0 -0.283375 2.163454 -0.811277 7 1 0 2.043241 1.456078 -0.302058 8 1 0 2.356668 -1.011471 -0.076677 9 1 0 0.099126 -1.594558 1.379191 10 1 0 0.420002 -2.462585 -0.169334 11 6 0 -1.285203 0.569095 0.145884 12 1 0 -1.634703 0.549979 1.216167 13 1 0 -2.126862 0.998155 -0.460907 14 6 0 -1.051598 -0.853365 -0.329304 15 1 0 -0.976888 -0.889074 -1.449607 16 1 0 -1.933568 -1.476824 -0.040774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486354 0.000000 3 C 2.487151 1.335394 0.000000 4 C 2.932139 2.459315 1.481537 0.000000 5 H 1.133286 2.122837 3.149641 3.622777 0.000000 6 H 1.122878 2.137423 3.268445 3.805799 1.803422 7 H 2.193028 1.103293 2.130139 3.474314 2.543957 8 H 3.498095 2.136275 1.101590 2.202977 4.074096 9 H 3.335240 3.012866 2.147463 1.122258 3.713443 10 H 3.959311 3.331916 2.148623 1.123372 4.722746 11 C 1.464592 2.499833 2.875745 2.524232 2.124314 12 H 2.116211 3.135190 3.414309 2.888837 2.217053 13 H 2.116642 3.342788 3.842672 3.473196 2.744829 14 C 2.514917 2.781547 2.458224 1.533165 3.372177 15 H 2.906630 3.040590 2.776026 2.174917 3.952600 16 H 3.446028 3.854659 3.428401 2.182658 4.157993 6 7 8 9 10 6 H 0.000000 7 H 2.484517 0.000000 8 H 4.193997 2.497565 0.000000 9 H 4.366590 3.989055 2.748825 0.000000 10 H 4.723035 4.243635 2.421774 1.803985 0.000000 11 C 2.112297 3.473605 3.976298 2.849352 3.492588 12 H 2.922314 4.080845 4.476674 2.762567 3.900893 13 H 2.208874 4.198176 4.928312 3.881126 4.306768 14 C 3.150185 3.861645 3.421271 2.189175 2.186501 15 H 3.194738 3.992216 3.607286 3.107670 2.462994 16 H 4.070435 4.948252 4.315550 2.482339 2.554906 11 12 13 14 15 11 C 0.000000 12 H 1.126064 0.000000 13 H 1.122798 1.804344 0.000000 14 C 1.517817 2.167456 2.145143 0.000000 15 H 2.183325 3.099991 2.421074 1.123359 0.000000 16 H 2.154299 2.403571 2.517815 1.117955 1.801527 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 -1.411168 0.400608 0.055471 2 6 0 -0.321445 1.394740 -0.127431 3 6 0 0.975708 1.095371 -0.022309 4 6 0 1.432527 -0.288072 0.246679 5 1 0 -1.976077 0.683518 0.996310 6 1 0 -2.144477 0.496497 -0.789466 7 1 0 -0.660693 2.429474 -0.304891 8 1 0 1.763483 1.860065 -0.112603 9 1 0 1.540371 -0.455958 1.351055 10 1 0 2.443853 -0.462116 -0.210369 11 6 0 -0.988046 -0.998040 0.154367 12 1 0 -1.077310 -1.330056 1.226662 13 1 0 -1.692974 -1.637524 -0.441294 14 6 0 0.419388 -1.277881 -0.340195 15 1 0 0.463161 -1.222562 -1.461337 16 1 0 0.698880 -2.321693 -0.053556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8476407 4.5734163 2.5983717 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3639556900 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001499 -0.001345 0.006643 Ang= 0.80 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) = -0.110859696334E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033601899 0.025543282 -0.001820568 2 6 0.001786338 0.004307639 0.003380616 3 6 0.002518173 -0.001755604 0.002844048 4 6 -0.010172622 0.002465487 -0.007898768 5 1 0.001470658 -0.000112056 -0.002852423 6 1 0.003557127 0.002579498 -0.002539666 7 1 -0.001131014 -0.001053604 -0.001167420 8 1 -0.000798388 0.001061288 -0.000704564 9 1 0.000192970 0.001300515 -0.000153481 10 1 -0.000896985 0.001565290 -0.000146084 11 6 -0.031653510 -0.026964500 0.003240561 12 1 -0.001317808 -0.003102828 -0.000657231 13 1 -0.003365969 -0.000133510 0.000394651 14 6 0.006089183 -0.005632792 0.005230716 15 1 0.000712904 0.001827849 0.002072445 16 1 -0.000592958 -0.001895955 0.000777169 ------------------------------------------------------------------- Cartesian Forces: Max 0.033601899 RMS 0.009044220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046512578 RMS 0.005373196 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04821 -0.01125 0.01580 0.01627 0.02054 Eigenvalues --- 0.03083 0.03151 0.03960 0.04630 0.04926 Eigenvalues --- 0.05310 0.05626 0.05985 0.07545 0.07834 Eigenvalues --- 0.08127 0.08765 0.09629 0.09919 0.11843 Eigenvalues --- 0.12577 0.15974 0.16003 0.19381 0.19655 Eigenvalues --- 0.21812 0.25445 0.28199 0.32126 0.32176 Eigenvalues --- 0.32255 0.32258 0.32332 0.32388 0.32471 Eigenvalues --- 0.33293 0.33708 0.33751 0.33920 0.34494 Eigenvalues --- 0.39440 0.55029 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D36 D30 1 0.24388 0.23118 0.22284 0.22280 -0.21620 D43 D38 D33 D37 D41 1 0.21014 0.20913 -0.20632 0.20176 0.19642 RFO step: Lambda0=1.063812605D-03 Lambda=-1.65956806D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09789289 RMS(Int)= 0.00536202 Iteration 2 RMS(Cart)= 0.00634312 RMS(Int)= 0.00151383 Iteration 3 RMS(Cart)= 0.00001617 RMS(Int)= 0.00151378 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80880 -0.00266 0.00000 -0.02532 -0.02526 2.78354 R2 2.14160 -0.00233 0.00000 -0.02009 -0.02009 2.12152 R3 2.12193 0.00305 0.00000 0.00100 0.00100 2.12293 R4 2.76768 0.04651 0.00000 0.22556 0.22565 2.99332 R5 2.52353 0.00213 0.00000 -0.00151 -0.00150 2.52202 R6 2.08492 -0.00133 0.00000 -0.00295 -0.00295 2.08197 R7 2.79970 0.00438 0.00000 0.00541 0.00532 2.80502 R8 2.08170 -0.00112 0.00000 -0.00017 -0.00017 2.08154 R9 2.12076 -0.00034 0.00000 -0.00130 -0.00130 2.11946 R10 2.12287 -0.00151 0.00000 0.00285 0.00285 2.12571 R11 2.89726 -0.01041 0.00000 -0.00979 -0.01075 2.88651 R12 2.12795 -0.00016 0.00000 -0.01110 -0.01110 2.11686 R13 2.12178 0.00226 0.00000 0.00049 0.00049 2.12227 R14 2.86826 -0.00193 0.00000 -0.02001 -0.01908 2.84918 R15 2.12284 -0.00208 0.00000 -0.00583 -0.00583 2.11702 R16 2.11263 0.00173 0.00000 0.01330 0.01330 2.12593 A1 1.87616 -0.00001 0.00000 0.01214 0.01304 1.88921 A2 1.90613 -0.00077 0.00000 -0.00437 -0.00327 1.90285 A3 2.02109 -0.00492 0.00000 -0.02499 -0.02821 1.99287 A4 1.85235 -0.00146 0.00000 0.00596 0.00551 1.85785 A5 1.90323 0.00202 0.00000 0.00144 0.00339 1.90662 A6 1.89762 0.00529 0.00000 0.01224 0.01197 1.90958 A7 2.15619 -0.00114 0.00000 0.01461 0.01150 2.16769 A8 2.00604 0.00069 0.00000 -0.00716 -0.00556 2.00048 A9 2.11951 0.00050 0.00000 -0.00655 -0.00515 2.11437 A10 2.12133 0.00380 0.00000 0.03790 0.03462 2.15595 A11 2.13243 -0.00267 0.00000 -0.02341 -0.02171 2.11073 A12 2.02928 -0.00111 0.00000 -0.01451 -0.01293 2.01636 A13 1.92622 -0.00180 0.00000 -0.01634 -0.01524 1.91099 A14 1.92665 -0.00206 0.00000 -0.01951 -0.01878 1.90787 A15 1.90667 0.00632 0.00000 0.06311 0.05962 1.96630 A16 1.86574 0.00150 0.00000 -0.00175 -0.00258 1.86316 A17 1.92155 -0.00176 0.00000 -0.00378 -0.00490 1.91665 A18 1.91680 -0.00241 0.00000 -0.02391 -0.02085 1.89595 A19 1.89966 0.00225 0.00000 0.00560 0.00616 1.90582 A20 1.90360 0.00296 0.00000 -0.00915 -0.00802 1.89559 A21 2.00640 -0.00318 0.00000 -0.00575 -0.00856 1.99784 A22 1.86240 -0.00111 0.00000 0.00225 0.00184 1.86424 A23 1.90649 -0.00094 0.00000 -0.00061 0.00029 1.90678 A24 1.88000 0.00011 0.00000 0.00816 0.00891 1.88891 A25 1.94873 0.00061 0.00000 0.02731 0.02220 1.97093 A26 1.90127 -0.00069 0.00000 0.00156 0.00285 1.90411 A27 1.91711 -0.00011 0.00000 -0.01429 -0.01245 1.90466 A28 1.93077 -0.00079 0.00000 -0.01372 -0.01181 1.91895 A29 1.89697 0.00035 0.00000 -0.00466 -0.00356 1.89341 A30 1.86725 0.00065 0.00000 0.00256 0.00172 1.86896 D1 1.96961 0.00167 0.00000 0.14207 0.14168 2.11128 D2 -1.11506 0.00067 0.00000 0.12459 0.12309 -0.99197 D3 -2.31114 -0.00044 0.00000 0.15327 0.15343 -2.15772 D4 0.88738 -0.00145 0.00000 0.13579 0.13484 1.02222 D5 -0.16268 0.00237 0.00000 0.14776 0.14645 -0.01622 D6 3.03584 0.00137 0.00000 0.13028 0.12787 -3.11947 D7 1.84648 -0.00233 0.00000 -0.11671 -0.11650 1.72998 D8 -2.41102 -0.00079 0.00000 -0.11596 -0.11535 -2.52637 D9 -0.29804 -0.00059 0.00000 -0.11619 -0.11558 -0.41361 D10 -0.27137 -0.00046 0.00000 -0.11630 -0.11657 -0.38793 D11 1.75431 0.00109 0.00000 -0.11555 -0.11541 1.63890 D12 -2.41588 0.00128 0.00000 -0.11577 -0.11564 -2.53153 D13 -2.28378 -0.00268 0.00000 -0.13078 -0.13161 -2.41538 D14 -0.25809 -0.00113 0.00000 -0.13003 -0.13046 -0.38855 D15 1.85489 -0.00094 0.00000 -0.13026 -0.13069 1.72421 D16 0.03582 0.00116 0.00000 -0.00859 -0.01213 0.02369 D17 -3.08715 -0.00029 0.00000 -0.00746 -0.01087 -3.09802 D18 3.11691 0.00223 0.00000 0.01003 0.00765 3.12456 D19 -0.00606 0.00078 0.00000 0.01116 0.00891 0.00285 D20 -1.59871 -0.00117 0.00000 -0.14974 -0.15045 -1.74916 D21 2.62581 -0.00064 0.00000 -0.12544 -0.12711 2.49869 D22 0.51636 -0.00041 0.00000 -0.12405 -0.12730 0.38906 D23 1.52531 0.00017 0.00000 -0.15094 -0.15177 1.37353 D24 -0.53337 0.00071 0.00000 -0.12665 -0.12843 -0.66180 D25 -2.64281 0.00093 0.00000 -0.12525 -0.12862 -2.77143 D26 -0.93575 -0.00020 0.00000 0.13874 0.13831 -0.79744 D27 1.20177 -0.00128 0.00000 0.14050 0.14018 1.34195 D28 -3.04147 -0.00096 0.00000 0.13638 0.13683 -2.90464 D29 1.18215 0.00051 0.00000 0.15658 0.15545 1.33760 D30 -2.96351 -0.00057 0.00000 0.15834 0.15731 -2.80620 D31 -0.92357 -0.00025 0.00000 0.15422 0.15397 -0.76960 D32 -3.05119 -0.00015 0.00000 0.13786 0.13732 -2.91387 D33 -0.91367 -0.00123 0.00000 0.13962 0.13918 -0.77448 D34 1.12627 -0.00091 0.00000 0.13549 0.13584 1.26211 D35 0.85102 -0.00183 0.00000 -0.03231 -0.03290 0.81813 D36 -1.26951 -0.00080 0.00000 -0.04344 -0.04344 -1.31295 D37 2.96847 -0.00134 0.00000 -0.03589 -0.03674 2.93173 D38 -1.28983 -0.00178 0.00000 -0.03509 -0.03512 -1.32495 D39 2.87282 -0.00075 0.00000 -0.04622 -0.04566 2.82716 D40 0.82761 -0.00129 0.00000 -0.03868 -0.03896 0.78866 D41 2.97685 -0.00004 0.00000 -0.04184 -0.04229 2.93456 D42 0.85632 0.00098 0.00000 -0.05296 -0.05283 0.80348 D43 -1.18889 0.00044 0.00000 -0.04542 -0.04614 -1.23503 Item Value Threshold Converged? Maximum Force 0.046513 0.000450 NO RMS Force 0.005373 0.000300 NO Maximum Displacement 0.356678 0.001800 NO RMS Displacement 0.098721 0.001200 NO Predicted change in Energy=-1.230426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074600 1.504424 -0.008995 2 6 0 1.220723 0.804969 -0.059829 3 6 0 1.364087 -0.517300 0.050632 4 6 0 0.224580 -1.454970 0.210618 5 1 0 -0.045811 2.236026 0.842057 6 1 0 -0.200123 2.111290 -0.946014 7 1 0 2.095881 1.466509 -0.161222 8 1 0 2.363265 -0.980902 0.045838 9 1 0 0.124903 -1.742044 1.290234 10 1 0 0.439011 -2.401519 -0.358080 11 6 0 -1.323105 0.545916 0.168621 12 1 0 -1.630824 0.537662 1.245687 13 1 0 -2.185729 0.969612 -0.412431 14 6 0 -1.093572 -0.870710 -0.293660 15 1 0 -1.109672 -0.914844 -1.412950 16 1 0 -1.944205 -1.508280 0.074494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472985 0.000000 3 C 2.482085 1.334598 0.000000 4 C 2.982575 2.484505 1.484350 0.000000 5 H 1.122658 2.113157 3.192956 3.754368 0.000000 6 H 1.123408 2.123817 3.217070 3.773112 1.799047 7 H 2.176143 1.101734 2.125066 3.489280 2.487080 8 H 3.481816 2.122711 1.101502 2.196785 4.097101 9 H 3.502478 3.083953 2.138267 1.121570 4.006874 10 H 3.955003 3.313849 2.138479 1.124879 4.814791 11 C 1.583998 2.567170 2.892292 2.529948 2.222942 12 H 2.220515 3.147562 3.392726 2.912812 2.357885 13 H 2.214870 3.428608 3.876407 3.475109 2.785102 14 C 2.600116 2.866800 2.506696 1.527475 3.469794 15 H 2.982503 3.196785 2.901654 2.169778 4.018064 16 H 3.546657 3.922491 3.453608 2.173706 4.267655 6 7 8 9 10 6 H 0.000000 7 H 2.510632 0.000000 8 H 4.137194 2.470666 0.000000 9 H 4.467060 4.035628 2.671726 0.000000 10 H 4.595607 4.212555 2.425707 1.802917 0.000000 11 C 2.225735 3.556087 3.991939 2.930785 3.474168 12 H 3.053975 4.090291 4.438290 2.877780 3.936378 13 H 2.351759 4.317661 4.970701 3.948565 4.272792 14 C 3.180588 3.956355 3.475216 2.180051 2.167104 15 H 3.194181 4.184882 3.767455 3.084743 2.391940 16 H 4.145425 5.022671 4.339729 2.411198 2.581611 11 12 13 14 15 11 C 0.000000 12 H 1.120192 0.000000 13 H 1.123058 1.801070 0.000000 14 C 1.507720 2.154470 2.143292 0.000000 15 H 2.163502 3.074040 2.389585 1.120276 0.000000 16 H 2.148103 2.378188 2.536805 1.124993 1.805852 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 -1.493330 -0.220696 -0.004150 2 6 0 -0.926984 1.136399 -0.089171 3 6 0 0.375345 1.412932 0.003687 4 6 0 1.423347 0.376053 0.176514 5 1 0 -2.216479 -0.246607 0.854188 6 1 0 -2.093055 -0.426015 -0.931631 7 1 0 -1.673362 1.939028 -0.201081 8 1 0 0.736961 2.452941 -0.026645 9 1 0 1.728619 0.328581 1.254695 10 1 0 2.338653 0.671355 -0.406893 11 6 0 -0.413569 -1.363557 0.188298 12 1 0 -0.364998 -1.645782 1.271266 13 1 0 -0.754359 -2.276302 -0.370288 14 6 0 0.968904 -1.004185 -0.294237 15 1 0 1.004362 -1.039789 -1.413385 16 1 0 1.691385 -1.779085 0.084127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6764164 4.5354437 2.5112440 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4495222280 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973989 0.004580 -0.000549 -0.226549 Ang= 26.19 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) = -0.113349415222E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031738713 -0.019879729 0.001584718 2 6 0.000052795 -0.002145405 0.003018617 3 6 -0.001779329 -0.003287288 0.001121977 4 6 -0.005197218 0.002753448 -0.005872893 5 1 -0.003255435 -0.001564747 0.000670916 6 1 -0.002039081 -0.002554801 0.000208713 7 1 0.000959394 -0.000228348 -0.001089162 8 1 -0.000204490 -0.000414734 -0.000557108 9 1 0.000119831 0.001178181 0.001187176 10 1 -0.000228821 0.000749574 0.000507464 11 6 0.025603895 0.023770306 -0.004013542 12 1 0.003381929 0.001419942 0.000010088 13 1 0.002824546 0.001875969 0.001000115 14 6 0.008780069 -0.002434954 0.003738698 15 1 0.000931969 0.000679744 -0.000578312 16 1 0.001788657 0.000082843 -0.000937464 ------------------------------------------------------------------- Cartesian Forces: Max 0.031738713 RMS 0.007771580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041940891 RMS 0.004828319 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04928 -0.00480 0.01568 0.01622 0.02046 Eigenvalues --- 0.03073 0.03131 0.04004 0.04422 0.04926 Eigenvalues --- 0.05288 0.05651 0.05798 0.07624 0.08036 Eigenvalues --- 0.08141 0.09192 0.09438 0.10038 0.11991 Eigenvalues --- 0.12527 0.15987 0.16005 0.19632 0.19865 Eigenvalues --- 0.21890 0.27524 0.29081 0.32163 0.32238 Eigenvalues --- 0.32258 0.32269 0.32342 0.32392 0.32473 Eigenvalues --- 0.33558 0.33719 0.33812 0.34176 0.34978 Eigenvalues --- 0.40636 0.55209 Eigenvectors required to have negative eigenvalues: D39 D42 D30 D40 D36 1 0.24223 0.23094 -0.22358 0.22142 0.22123 D33 D43 D38 D31 D37 1 -0.21588 0.21013 0.20644 -0.20060 0.20042 RFO step: Lambda0=1.096317541D-05 Lambda=-8.66580422D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09183887 RMS(Int)= 0.00428030 Iteration 2 RMS(Cart)= 0.00526477 RMS(Int)= 0.00120994 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00120992 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78354 0.00400 0.00000 0.02123 0.02100 2.80454 R2 2.12152 -0.00059 0.00000 0.00317 0.00317 2.12469 R3 2.12293 -0.00133 0.00000 0.00588 0.00588 2.12881 R4 2.99332 -0.04194 0.00000 -0.15960 -0.15980 2.83352 R5 2.52202 -0.00073 0.00000 -0.00062 -0.00048 2.52154 R6 2.08197 0.00073 0.00000 0.00249 0.00249 2.08446 R7 2.80502 -0.00679 0.00000 -0.01739 -0.01702 2.78800 R8 2.08154 -0.00001 0.00000 0.00029 0.00029 2.08183 R9 2.11946 0.00083 0.00000 0.00521 0.00521 2.12467 R10 2.12571 -0.00093 0.00000 0.00001 0.00001 2.12573 R11 2.88651 -0.00945 0.00000 -0.04438 -0.04385 2.84266 R12 2.11686 -0.00093 0.00000 0.00278 0.00278 2.11963 R13 2.12227 -0.00198 0.00000 0.00190 0.00190 2.12417 R14 2.84918 0.00175 0.00000 0.01483 0.01425 2.86342 R15 2.11702 0.00054 0.00000 0.00245 0.00245 2.11946 R16 2.12593 -0.00171 0.00000 -0.00233 -0.00233 2.12360 A1 1.88921 0.00143 0.00000 0.00653 0.00805 1.89726 A2 1.90285 0.00029 0.00000 -0.00356 -0.00228 1.90058 A3 1.99287 0.00275 0.00000 0.00512 0.00060 1.99348 A4 1.85785 0.00169 0.00000 0.00678 0.00619 1.86404 A5 1.90662 -0.00367 0.00000 -0.01316 -0.01224 1.89438 A6 1.90958 -0.00249 0.00000 -0.00142 0.00017 1.90976 A7 2.16769 -0.00018 0.00000 -0.00066 -0.00487 2.16282 A8 2.00048 0.00087 0.00000 0.00591 0.00725 2.00773 A9 2.11437 -0.00066 0.00000 -0.00323 -0.00193 2.11243 A10 2.15595 -0.00441 0.00000 -0.00517 -0.00828 2.14767 A11 2.11073 0.00262 0.00000 0.00796 0.00947 2.12019 A12 2.01636 0.00179 0.00000 -0.00258 -0.00105 2.01530 A13 1.91099 -0.00003 0.00000 -0.01890 -0.01880 1.89219 A14 1.90787 0.00114 0.00000 -0.00760 -0.00618 1.90169 A15 1.96630 -0.00245 0.00000 0.01631 0.01365 1.97995 A16 1.86316 0.00008 0.00000 0.00281 0.00236 1.86552 A17 1.91665 0.00055 0.00000 0.00483 0.00658 1.92323 A18 1.89595 0.00085 0.00000 0.00199 0.00181 1.89777 A19 1.90582 -0.00163 0.00000 0.00474 0.00588 1.91170 A20 1.89559 -0.00324 0.00000 -0.01500 -0.01361 1.88197 A21 1.99784 0.00178 0.00000 -0.00338 -0.00756 1.99028 A22 1.86424 0.00105 0.00000 0.00534 0.00471 1.86895 A23 1.90678 0.00053 0.00000 0.00278 0.00394 1.91072 A24 1.88891 0.00150 0.00000 0.00602 0.00725 1.89616 A25 1.97093 0.00270 0.00000 0.02390 0.02201 1.99294 A26 1.90411 0.00005 0.00000 0.00865 0.00909 1.91320 A27 1.90466 -0.00238 0.00000 -0.01994 -0.01919 1.88546 A28 1.91895 -0.00145 0.00000 -0.01253 -0.01279 1.90616 A29 1.89341 0.00037 0.00000 -0.00162 -0.00031 1.89309 A30 1.86896 0.00061 0.00000 0.00016 -0.00013 1.86883 D1 2.11128 -0.00087 0.00000 0.16676 0.16634 2.27763 D2 -0.99197 -0.00184 0.00000 0.10685 0.10689 -0.88508 D3 -2.15772 0.00206 0.00000 0.17641 0.17683 -1.98089 D4 1.02222 0.00108 0.00000 0.11649 0.11737 1.13959 D5 -0.01622 0.00096 0.00000 0.17544 0.17576 0.15954 D6 -3.11947 -0.00002 0.00000 0.11553 0.11630 -3.00317 D7 1.72998 0.00079 0.00000 -0.15517 -0.15552 1.57446 D8 -2.52637 -0.00064 0.00000 -0.15452 -0.15428 -2.68065 D9 -0.41361 0.00009 0.00000 -0.16004 -0.15979 -0.57340 D10 -0.38793 -0.00023 0.00000 -0.15738 -0.15729 -0.54522 D11 1.63890 -0.00166 0.00000 -0.15672 -0.15604 1.48286 D12 -2.53153 -0.00093 0.00000 -0.16225 -0.16155 -2.69308 D13 -2.41538 0.00121 0.00000 -0.15729 -0.15793 -2.57331 D14 -0.38855 -0.00022 0.00000 -0.15663 -0.15668 -0.54523 D15 1.72421 0.00052 0.00000 -0.16216 -0.16219 1.56202 D16 0.02369 -0.00030 0.00000 -0.02818 -0.02664 -0.00295 D17 -3.09802 -0.00072 0.00000 -0.04135 -0.03969 -3.13771 D18 3.12456 0.00077 0.00000 0.03566 0.03641 -3.12222 D19 0.00285 0.00035 0.00000 0.02249 0.02336 0.02621 D20 -1.74916 0.00040 0.00000 -0.12587 -0.12468 -1.87384 D21 2.49869 -0.00033 0.00000 -0.11415 -0.11361 2.38508 D22 0.38906 -0.00060 0.00000 -0.12212 -0.12059 0.26847 D23 1.37353 0.00081 0.00000 -0.11324 -0.11224 1.26129 D24 -0.66180 0.00008 0.00000 -0.10151 -0.10117 -0.76297 D25 -2.77143 -0.00018 0.00000 -0.10948 -0.10815 -2.87958 D26 -0.79744 0.00082 0.00000 0.11406 0.11527 -0.68217 D27 1.34195 0.00083 0.00000 0.12053 0.12083 1.46277 D28 -2.90464 0.00025 0.00000 0.11438 0.11492 -2.78972 D29 1.33760 -0.00051 0.00000 0.10452 0.10531 1.44291 D30 -2.80620 -0.00050 0.00000 0.11099 0.11087 -2.69533 D31 -0.76960 -0.00108 0.00000 0.10484 0.10496 -0.66464 D32 -2.91387 0.00037 0.00000 0.11170 0.11289 -2.80098 D33 -0.77448 0.00039 0.00000 0.11817 0.11845 -0.65604 D34 1.26211 -0.00020 0.00000 0.11202 0.11254 1.37465 D35 0.81813 0.00202 0.00000 0.03492 0.03408 0.85221 D36 -1.31295 0.00114 0.00000 0.01630 0.01640 -1.29655 D37 2.93173 0.00101 0.00000 0.02403 0.02379 2.95551 D38 -1.32495 0.00249 0.00000 0.02898 0.02877 -1.29618 D39 2.82716 0.00161 0.00000 0.01037 0.01108 2.83825 D40 0.78866 0.00148 0.00000 0.01810 0.01847 0.80713 D41 2.93456 0.00014 0.00000 0.01785 0.01696 2.95152 D42 0.80348 -0.00074 0.00000 -0.00076 -0.00072 0.80276 D43 -1.23503 -0.00087 0.00000 0.00696 0.00667 -1.22836 Item Value Threshold Converged? Maximum Force 0.041941 0.000450 NO RMS Force 0.004828 0.000300 NO Maximum Displacement 0.299583 0.001800 NO RMS Displacement 0.091800 0.001200 NO Predicted change in Energy=-6.817772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111394 1.477142 -0.059513 2 6 0 1.206809 0.799072 0.011960 3 6 0 1.359904 -0.523057 0.106855 4 6 0 0.223948 -1.463227 0.155098 5 1 0 -0.129026 2.311459 0.693972 6 1 0 -0.222422 1.952757 -1.074653 7 1 0 2.080479 1.470437 -0.039879 8 1 0 2.359003 -0.984049 0.161000 9 1 0 0.137875 -1.862810 1.202495 10 1 0 0.447342 -2.340882 -0.512123 11 6 0 -1.281480 0.575974 0.199525 12 1 0 -1.518590 0.574996 1.295839 13 1 0 -2.173156 1.008654 -0.330774 14 6 0 -1.080028 -0.848871 -0.275070 15 1 0 -1.160353 -0.880307 -1.393319 16 1 0 -1.914101 -1.481449 0.133588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484098 0.000000 3 C 2.488613 1.334342 0.000000 4 C 2.967201 2.470728 1.475345 0.000000 5 H 1.124337 2.130002 3.255165 3.829259 0.000000 6 H 1.126520 2.134108 3.166918 3.657934 1.807048 7 H 2.191971 1.103049 2.124800 3.477227 2.475433 8 H 3.494131 2.128212 1.101655 2.188174 4.163498 9 H 3.579118 3.105739 2.118660 1.124329 4.213592 10 H 3.885145 3.272730 2.126122 1.124886 4.840572 11 C 1.499436 2.505302 2.862406 2.535079 2.141153 12 H 2.151987 3.020986 3.302292 2.914117 2.304004 13 H 2.131649 3.403756 3.875587 3.477410 2.631705 14 C 2.528845 2.833324 2.491042 1.504271 3.439641 15 H 2.904638 3.224682 2.954631 2.157239 3.950669 16 H 3.469914 3.867253 3.411501 2.138235 4.229263 6 7 8 9 10 6 H 0.000000 7 H 2.570358 0.000000 8 H 4.100661 2.478393 0.000000 9 H 4.458001 4.053115 2.605829 0.000000 10 H 4.381822 4.173285 2.438962 1.806720 0.000000 11 C 2.154221 3.487141 3.960843 2.994693 3.464581 12 H 3.032740 3.941987 4.330613 2.948811 3.954233 13 H 2.291299 4.288505 4.975256 3.992128 4.256677 14 C 3.037095 3.927252 3.469202 2.166692 2.148290 15 H 3.001252 4.226202 3.848705 3.064141 2.344029 16 H 4.014399 4.969949 4.302043 2.344910 2.594607 11 12 13 14 15 11 C 0.000000 12 H 1.121662 0.000000 13 H 1.124062 1.806208 0.000000 14 C 1.515258 2.165061 2.156023 0.000000 15 H 2.161615 3.078605 2.392268 1.121571 0.000000 16 H 2.153496 2.395041 2.546243 1.123759 1.805811 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 -1.470563 0.203012 -0.067005 2 6 0 -0.530308 1.351131 -0.049917 3 6 0 0.795752 1.226473 0.030661 4 6 0 1.477524 -0.079113 0.115956 5 1 0 -2.279254 0.387917 0.691917 6 1 0 -1.973253 0.158117 -1.074146 7 1 0 -1.004302 2.343876 -0.130572 8 1 0 1.456641 2.107775 0.043924 9 1 0 1.865024 -0.209676 1.163292 10 1 0 2.372941 -0.068994 -0.564848 11 6 0 -0.831082 -1.120196 0.230473 12 1 0 -0.864254 -1.312878 1.334963 13 1 0 -1.448537 -1.919507 -0.262849 14 6 0 0.597450 -1.239533 -0.260509 15 1 0 0.595465 -1.364590 -1.375084 16 1 0 1.046889 -2.172689 0.175447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8062903 4.5783502 2.5548208 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1303540575 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987825 0.005483 0.000735 0.155468 Ang= 17.90 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) = -0.145611841591E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9993 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 0.010590272 0.005673998 -0.001897748 2 6 0.000497868 0.004232906 -0.001574167 3 6 0.003495865 0.002200973 -0.000334733 4 6 0.004020075 -0.005922769 0.001605604 5 1 0.000848570 0.001477976 -0.000377301 6 1 0.001752164 -0.000512469 0.000329183 7 1 -0.000722789 -0.000308364 0.000735185 8 1 0.000156504 0.000492677 0.000012659 9 1 -0.000565536 -0.000086869 0.000710236 10 1 0.000003062 -0.000880695 0.000588425 11 6 -0.008712013 -0.006705764 0.000492929 12 1 0.000405795 -0.001298703 0.000625001 13 1 -0.001852068 -0.001393870 0.001462379 14 6 -0.009363585 0.001905900 -0.000431347 15 1 0.000794610 0.000761075 -0.000537315 16 1 -0.001348793 0.000363999 -0.001408988 ------------------------------------------------------------------- Cartesian Forces: Max 0.010590272 RMS 0.003153206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014768195 RMS 0.002078182 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04921 -0.00023 0.01582 0.01612 0.02049 Eigenvalues --- 0.03085 0.03121 0.04055 0.04334 0.04924 Eigenvalues --- 0.05248 0.05678 0.05731 0.07626 0.08151 Eigenvalues --- 0.08229 0.09345 0.09408 0.10058 0.12045 Eigenvalues --- 0.12554 0.15994 0.16010 0.19581 0.19827 Eigenvalues --- 0.21884 0.27407 0.29506 0.32161 0.32218 Eigenvalues --- 0.32258 0.32261 0.32341 0.32397 0.32470 Eigenvalues --- 0.33562 0.33721 0.33811 0.34128 0.35170 Eigenvalues --- 0.41632 0.55267 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D36 D30 1 -0.24399 -0.23117 -0.22386 -0.22267 0.21482 D43 D38 D33 D37 D41 1 -0.21104 -0.20913 0.20831 -0.20254 -0.19631 RFO step: Lambda0=7.285207590D-05 Lambda=-1.33109548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11551032 RMS(Int)= 0.00686571 Iteration 2 RMS(Cart)= 0.00826073 RMS(Int)= 0.00151182 Iteration 3 RMS(Cart)= 0.00002578 RMS(Int)= 0.00151161 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80454 -0.00212 0.00000 -0.01382 -0.01372 2.79082 R2 2.12469 0.00083 0.00000 -0.00017 -0.00017 2.12452 R3 2.12881 -0.00069 0.00000 -0.00473 -0.00473 2.12408 R4 2.83352 0.01477 0.00000 0.03043 0.02979 2.86331 R5 2.52154 0.00185 0.00000 0.00243 0.00269 2.52423 R6 2.08446 -0.00079 0.00000 -0.00213 -0.00213 2.08233 R7 2.78800 0.00667 0.00000 0.01968 0.01988 2.80787 R8 2.08183 -0.00006 0.00000 0.00233 0.00233 2.08415 R9 2.12467 0.00074 0.00000 0.00392 0.00392 2.12860 R10 2.12573 0.00034 0.00000 0.00268 0.00268 2.12840 R11 2.84266 0.00860 0.00000 0.03999 0.03975 2.88241 R12 2.11963 0.00053 0.00000 -0.00084 -0.00084 2.11879 R13 2.12417 0.00024 0.00000 -0.00045 -0.00045 2.12372 R14 2.86342 -0.00078 0.00000 -0.00860 -0.00824 2.85518 R15 2.11946 0.00046 0.00000 0.00056 0.00056 2.12002 R16 2.12360 0.00028 0.00000 0.00099 0.00099 2.12458 A1 1.89726 -0.00115 0.00000 0.01100 0.01253 1.90979 A2 1.90058 -0.00091 0.00000 -0.01513 -0.01331 1.88727 A3 1.99348 0.00056 0.00000 -0.01650 -0.02188 1.97160 A4 1.86404 -0.00032 0.00000 0.00408 0.00336 1.86741 A5 1.89438 0.00111 0.00000 0.01165 0.01369 1.90807 A6 1.90976 0.00064 0.00000 0.00636 0.00701 1.91677 A7 2.16282 -0.00036 0.00000 -0.00688 -0.01130 2.15152 A8 2.00773 0.00002 0.00000 0.00397 0.00605 2.01379 A9 2.11243 0.00034 0.00000 0.00336 0.00544 2.11787 A10 2.14767 0.00145 0.00000 0.01738 0.01302 2.16069 A11 2.12019 -0.00126 0.00000 -0.01217 -0.01011 2.11008 A12 2.01530 -0.00019 0.00000 -0.00537 -0.00338 2.01192 A13 1.89219 0.00052 0.00000 0.00837 0.01046 1.90265 A14 1.90169 -0.00008 0.00000 -0.00688 -0.00582 1.89588 A15 1.97995 -0.00005 0.00000 0.02032 0.01533 1.99528 A16 1.86552 -0.00022 0.00000 -0.00442 -0.00513 1.86039 A17 1.92323 -0.00060 0.00000 -0.01138 -0.01067 1.91256 A18 1.89777 0.00042 0.00000 -0.00739 -0.00549 1.89228 A19 1.91170 0.00020 0.00000 0.00232 0.00254 1.91423 A20 1.88197 0.00171 0.00000 0.01461 0.01669 1.89867 A21 1.99028 0.00001 0.00000 -0.00468 -0.00862 1.98165 A22 1.86895 -0.00027 0.00000 -0.00172 -0.00238 1.86657 A23 1.91072 -0.00032 0.00000 -0.00565 -0.00421 1.90652 A24 1.89616 -0.00133 0.00000 -0.00450 -0.00357 1.89259 A25 1.99294 -0.00181 0.00000 0.00416 0.00006 1.99300 A26 1.91320 0.00024 0.00000 0.00195 0.00226 1.91546 A27 1.88546 0.00166 0.00000 0.00216 0.00429 1.88976 A28 1.90616 0.00040 0.00000 -0.00073 0.00105 1.90721 A29 1.89309 0.00001 0.00000 -0.00546 -0.00479 1.88831 A30 1.86883 -0.00042 0.00000 -0.00257 -0.00319 1.86564 D1 2.27763 0.00035 0.00000 0.18938 0.18852 2.46614 D2 -0.88508 0.00094 0.00000 0.21405 0.21318 -0.67190 D3 -1.98089 -0.00115 0.00000 0.19201 0.19201 -1.78888 D4 1.13959 -0.00056 0.00000 0.21669 0.21667 1.35626 D5 0.15954 -0.00061 0.00000 0.17740 0.17663 0.33616 D6 -3.00317 -0.00002 0.00000 0.20208 0.20129 -2.80187 D7 1.57446 -0.00097 0.00000 -0.17993 -0.18048 1.39398 D8 -2.68065 -0.00024 0.00000 -0.17265 -0.17255 -2.85319 D9 -0.57340 -0.00071 0.00000 -0.17097 -0.17081 -0.74421 D10 -0.54522 -0.00068 0.00000 -0.19156 -0.19175 -0.73697 D11 1.48286 0.00005 0.00000 -0.18428 -0.18381 1.29905 D12 -2.69308 -0.00042 0.00000 -0.18260 -0.18208 -2.87516 D13 -2.57331 -0.00127 0.00000 -0.20642 -0.20755 -2.78086 D14 -0.54523 -0.00054 0.00000 -0.19913 -0.19961 -0.74484 D15 1.56202 -0.00101 0.00000 -0.19746 -0.19788 1.36414 D16 -0.00295 0.00005 0.00000 -0.01055 -0.01131 -0.01426 D17 -3.13771 0.00028 0.00000 0.01811 0.01726 -3.12045 D18 -3.12222 -0.00057 0.00000 -0.03664 -0.03739 3.12358 D19 0.02621 -0.00034 0.00000 -0.00798 -0.00883 0.01738 D20 -1.87384 0.00031 0.00000 -0.16687 -0.16697 -2.04082 D21 2.38508 0.00033 0.00000 -0.16248 -0.16341 2.22167 D22 0.26847 -0.00012 0.00000 -0.16164 -0.16239 0.10608 D23 1.26129 0.00009 0.00000 -0.19398 -0.19410 1.06719 D24 -0.76297 0.00011 0.00000 -0.18959 -0.19054 -0.95351 D25 -2.87958 -0.00034 0.00000 -0.18875 -0.18952 -3.06910 D26 -0.68217 -0.00011 0.00000 0.15995 0.15946 -0.52271 D27 1.46277 -0.00070 0.00000 0.16346 0.16260 1.62538 D28 -2.78972 -0.00014 0.00000 0.16266 0.16244 -2.62729 D29 1.44291 0.00008 0.00000 0.17664 0.17590 1.61881 D30 -2.69533 -0.00051 0.00000 0.18015 0.17905 -2.51629 D31 -0.66464 0.00005 0.00000 0.17935 0.17888 -0.48577 D32 -2.80098 -0.00028 0.00000 0.16055 0.16070 -2.64029 D33 -0.65604 -0.00086 0.00000 0.16406 0.16384 -0.49219 D34 1.37465 -0.00031 0.00000 0.16326 0.16368 1.53833 D35 0.85221 -0.00067 0.00000 0.00267 0.00068 0.85289 D36 -1.29655 0.00000 0.00000 -0.00227 -0.00312 -1.29967 D37 2.95551 0.00028 0.00000 0.00422 0.00276 2.95827 D38 -1.29618 -0.00069 0.00000 0.00729 0.00662 -1.28956 D39 2.83825 -0.00002 0.00000 0.00236 0.00282 2.84107 D40 0.80713 0.00026 0.00000 0.00884 0.00870 0.81582 D41 2.95152 0.00057 0.00000 0.01503 0.01376 2.96529 D42 0.80276 0.00124 0.00000 0.01009 0.00996 0.81272 D43 -1.22836 0.00152 0.00000 0.01658 0.01584 -1.21252 Item Value Threshold Converged? Maximum Force 0.014768 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.401185 0.001800 NO RMS Displacement 0.116151 0.001200 NO Predicted change in Energy=-1.084834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099187 1.473957 -0.131453 2 6 0 1.208845 0.818640 0.070210 3 6 0 1.358944 -0.505613 0.160178 4 6 0 0.232721 -1.472019 0.086206 5 1 0 -0.144250 2.415218 0.481674 6 1 0 -0.174170 1.780664 -1.210212 7 1 0 2.071546 1.499853 0.147217 8 1 0 2.352608 -0.952669 0.330854 9 1 0 0.158066 -2.024177 1.065153 10 1 0 0.470802 -2.242355 -0.700213 11 6 0 -1.269279 0.582458 0.231787 12 1 0 -1.413578 0.583215 1.343680 13 1 0 -2.204722 1.010960 -0.220228 14 6 0 -1.115077 -0.841521 -0.249168 15 1 0 -1.285667 -0.878633 -1.357368 16 1 0 -1.922793 -1.462139 0.226684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476840 0.000000 3 C 2.475861 1.335765 0.000000 4 C 2.972593 2.490018 1.485863 0.000000 5 H 1.124245 2.132892 3.300636 3.925444 0.000000 6 H 1.124016 2.116059 3.074975 3.525083 1.807216 7 H 2.188700 1.101924 2.128348 3.495286 2.420642 8 H 3.480451 2.124539 1.102887 2.196246 4.195201 9 H 3.706074 3.189930 2.137083 1.126405 4.487769 10 H 3.802545 3.241597 2.131981 1.126302 4.844392 11 C 1.515200 2.494592 2.845449 2.549132 2.164981 12 H 2.167271 2.924765 3.205168 2.918138 2.389662 13 H 2.157667 3.431294 3.891582 3.492880 2.590396 14 C 2.531270 2.873804 2.530054 1.525307 3.476058 15 H 2.906077 3.337859 3.071816 2.177502 3.941365 16 H 3.474833 3.877318 3.418942 2.160109 4.273422 6 7 8 9 10 6 H 0.000000 7 H 2.639074 0.000000 8 H 4.028723 2.475396 0.000000 9 H 4.445727 4.113734 2.550165 0.000000 10 H 4.106187 4.157481 2.503515 1.806079 0.000000 11 C 2.171249 3.465528 3.935035 3.086481 3.446169 12 H 3.080970 3.797083 4.191530 3.057146 3.963867 13 H 2.386556 4.319780 4.992874 4.055494 4.239443 14 C 2.946993 3.974132 3.517615 2.178763 2.163513 15 H 2.885990 4.380851 4.011561 3.043887 2.318787 16 H 3.954507 4.973375 4.306909 2.312767 2.682754 11 12 13 14 15 11 C 0.000000 12 H 1.121218 0.000000 13 H 1.123826 1.804074 0.000000 14 C 1.510898 2.157809 2.149384 0.000000 15 H 2.158812 3.073926 2.389207 1.121867 0.000000 16 H 2.146505 2.385467 2.528920 1.124281 1.804336 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 -1.476727 -0.014599 -0.143849 2 6 0 -0.742681 1.260709 -0.018070 3 6 0 0.588832 1.335478 0.057752 4 6 0 1.485415 0.150703 0.042429 5 1 0 -2.414305 0.031102 0.474848 6 1 0 -1.795575 -0.130481 -1.215446 7 1 0 -1.370363 2.165829 0.013728 8 1 0 1.095922 2.308310 0.170971 9 1 0 2.039538 0.097138 1.021646 10 1 0 2.262630 0.298093 -0.759300 11 6 0 -0.654218 -1.214416 0.280117 12 1 0 -0.655163 -1.296723 1.398309 13 1 0 -1.141438 -2.145890 -0.117320 14 6 0 0.772743 -1.173126 -0.214746 15 1 0 0.791133 -1.406640 -1.311887 16 1 0 1.347441 -1.989232 0.302653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7480357 4.5730389 2.5401585 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8778853110 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997137 0.006935 -0.000253 -0.075297 Ang= 8.67 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) = -0.148048119401E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9993 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 -0.002512722 0.001268247 -0.001014077 2 6 0.003031294 -0.001938804 0.002056918 3 6 -0.003195059 -0.002475527 0.002172592 4 6 -0.002069004 0.003409865 -0.002682120 5 1 -0.000648382 -0.000417421 -0.000295419 6 1 -0.000943143 0.000284854 -0.000721578 7 1 0.000272015 -0.000605260 -0.000685940 8 1 -0.000938717 -0.000269165 -0.001185835 9 1 0.000489983 0.002145576 -0.000939598 10 1 -0.000088037 0.000515472 0.001207010 11 6 -0.001317190 0.001441032 -0.000180172 12 1 0.001349369 0.000191192 0.000647663 13 1 0.000149640 0.000321944 0.000894840 14 6 0.004402478 -0.004030648 0.002065132 15 1 0.001812372 0.000360652 0.000084616 16 1 0.000205102 -0.000202009 -0.001424034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004402478 RMS 0.001681154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006098064 RMS 0.001121156 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04883 0.00035 0.01584 0.01617 0.02047 Eigenvalues --- 0.03064 0.03144 0.04168 0.04267 0.04923 Eigenvalues --- 0.05256 0.05705 0.05741 0.07585 0.08091 Eigenvalues --- 0.08226 0.09262 0.09458 0.10039 0.12011 Eigenvalues --- 0.12539 0.15997 0.16006 0.19552 0.19776 Eigenvalues --- 0.21858 0.27173 0.29487 0.32162 0.32225 Eigenvalues --- 0.32258 0.32261 0.32342 0.32397 0.32469 Eigenvalues --- 0.33545 0.33721 0.33797 0.34059 0.35142 Eigenvalues --- 0.41675 0.55290 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D36 D43 1 -0.24460 -0.23104 -0.22512 -0.22197 -0.21156 D38 D30 D37 D33 D41 1 -0.20964 0.20396 -0.20249 0.19907 -0.19608 RFO step: Lambda0=1.904660679D-04 Lambda=-5.06406987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03592901 RMS(Int)= 0.00066812 Iteration 2 RMS(Cart)= 0.00078778 RMS(Int)= 0.00013898 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79082 0.00350 0.00000 0.00912 0.00907 2.79989 R2 2.12452 -0.00048 0.00000 -0.00066 -0.00066 2.12385 R3 2.12408 0.00083 0.00000 0.00183 0.00183 2.12592 R4 2.86331 -0.00108 0.00000 -0.00155 -0.00168 2.86163 R5 2.52423 -0.00092 0.00000 -0.00131 -0.00128 2.52295 R6 2.08233 -0.00021 0.00000 -0.00039 -0.00039 2.08194 R7 2.80787 -0.00514 0.00000 -0.01189 -0.01180 2.79608 R8 2.08415 -0.00092 0.00000 -0.00244 -0.00244 2.08171 R9 2.12860 -0.00190 0.00000 -0.00442 -0.00442 2.12418 R10 2.12840 -0.00121 0.00000 -0.00256 -0.00256 2.12585 R11 2.88241 -0.00610 0.00000 -0.00780 -0.00776 2.87465 R12 2.11879 0.00047 0.00000 0.00142 0.00142 2.12021 R13 2.12372 -0.00036 0.00000 -0.00091 -0.00091 2.12281 R14 2.85518 0.00167 0.00000 0.00501 0.00503 2.86022 R15 2.12002 -0.00037 0.00000 -0.00021 -0.00021 2.11981 R16 2.12458 -0.00064 0.00000 -0.00124 -0.00124 2.12334 A1 1.90979 0.00080 0.00000 -0.00486 -0.00469 1.90510 A2 1.88727 0.00103 0.00000 0.01081 0.01105 1.89832 A3 1.97160 -0.00128 0.00000 0.00850 0.00786 1.97945 A4 1.86741 -0.00014 0.00000 -0.00193 -0.00204 1.86537 A5 1.90807 -0.00019 0.00000 -0.00709 -0.00685 1.90122 A6 1.91677 -0.00014 0.00000 -0.00582 -0.00579 1.91097 A7 2.15152 -0.00083 0.00000 0.00405 0.00365 2.15517 A8 2.01379 0.00099 0.00000 0.00026 0.00046 2.01425 A9 2.11787 -0.00017 0.00000 -0.00430 -0.00410 2.11377 A10 2.16069 0.00050 0.00000 0.00078 0.00042 2.16111 A11 2.11008 0.00041 0.00000 0.00289 0.00291 2.11299 A12 2.01192 -0.00088 0.00000 -0.00287 -0.00286 2.00907 A13 1.90265 -0.00102 0.00000 -0.00622 -0.00610 1.89654 A14 1.89588 -0.00062 0.00000 -0.00106 -0.00103 1.89485 A15 1.99528 0.00163 0.00000 -0.00022 -0.00047 1.99481 A16 1.86039 0.00042 0.00000 0.00189 0.00184 1.86223 A17 1.91256 -0.00039 0.00000 0.00116 0.00119 1.91375 A18 1.89228 -0.00010 0.00000 0.00468 0.00477 1.89705 A19 1.91423 0.00001 0.00000 -0.00526 -0.00523 1.90900 A20 1.89867 -0.00027 0.00000 -0.00601 -0.00579 1.89288 A21 1.98165 -0.00085 0.00000 0.00611 0.00565 1.98730 A22 1.86657 -0.00001 0.00000 0.00101 0.00092 1.86749 A23 1.90652 0.00029 0.00000 0.00296 0.00316 1.90968 A24 1.89259 0.00088 0.00000 0.00095 0.00105 1.89364 A25 1.99300 0.00048 0.00000 0.00319 0.00297 1.99597 A26 1.91546 -0.00062 0.00000 -0.00634 -0.00637 1.90910 A27 1.88976 -0.00042 0.00000 0.00086 0.00101 1.89077 A28 1.90721 0.00013 0.00000 0.00042 0.00053 1.90774 A29 1.88831 0.00026 0.00000 0.00235 0.00237 1.89068 A30 1.86564 0.00017 0.00000 -0.00058 -0.00061 1.86502 D1 2.46614 -0.00010 0.00000 -0.06814 -0.06826 2.39788 D2 -0.67190 -0.00057 0.00000 -0.07365 -0.07375 -0.74565 D3 -1.78888 0.00073 0.00000 -0.06707 -0.06712 -1.85600 D4 1.35626 0.00026 0.00000 -0.07258 -0.07260 1.28366 D5 0.33616 0.00045 0.00000 -0.06134 -0.06143 0.27474 D6 -2.80187 -0.00003 0.00000 -0.06685 -0.06691 -2.86879 D7 1.39398 -0.00014 0.00000 0.06435 0.06426 1.45823 D8 -2.85319 -0.00030 0.00000 0.05919 0.05919 -2.79400 D9 -0.74421 0.00007 0.00000 0.06013 0.06010 -0.68411 D10 -0.73697 -0.00016 0.00000 0.06991 0.06989 -0.66708 D11 1.29905 -0.00032 0.00000 0.06475 0.06483 1.36387 D12 -2.87516 0.00006 0.00000 0.06569 0.06573 -2.80942 D13 -2.78086 0.00021 0.00000 0.07975 0.07959 -2.70127 D14 -0.74484 0.00005 0.00000 0.07459 0.07453 -0.67032 D15 1.36414 0.00043 0.00000 0.07554 0.07543 1.43957 D16 -0.01426 0.00041 0.00000 0.01637 0.01634 0.00208 D17 -3.12045 -0.00043 0.00000 -0.01232 -0.01238 -3.13283 D18 3.12358 0.00092 0.00000 0.02221 0.02214 -3.13747 D19 0.01738 0.00007 0.00000 -0.00648 -0.00658 0.01080 D20 -2.04082 -0.00037 0.00000 0.03598 0.03600 -2.00481 D21 2.22167 0.00002 0.00000 0.03768 0.03766 2.25933 D22 0.10608 -0.00050 0.00000 0.03260 0.03259 0.13867 D23 1.06719 0.00045 0.00000 0.06331 0.06327 1.13046 D24 -0.95351 0.00084 0.00000 0.06501 0.06493 -0.88858 D25 -3.06910 0.00033 0.00000 0.05993 0.05987 -3.00924 D26 -0.52271 -0.00002 0.00000 -0.03185 -0.03189 -0.55460 D27 1.62538 0.00002 0.00000 -0.03388 -0.03395 1.59143 D28 -2.62729 -0.00035 0.00000 -0.03755 -0.03758 -2.66487 D29 1.61881 -0.00048 0.00000 -0.03926 -0.03929 1.57952 D30 -2.51629 -0.00045 0.00000 -0.04128 -0.04136 -2.55764 D31 -0.48577 -0.00082 0.00000 -0.04495 -0.04498 -0.53075 D32 -2.64029 -0.00024 0.00000 -0.03377 -0.03375 -2.67404 D33 -0.49219 -0.00021 0.00000 -0.03580 -0.03582 -0.52801 D34 1.53833 -0.00058 0.00000 -0.03946 -0.03945 1.49888 D35 0.85289 0.00047 0.00000 -0.01339 -0.01359 0.83930 D36 -1.29967 0.00084 0.00000 -0.00770 -0.00778 -1.30746 D37 2.95827 0.00043 0.00000 -0.00853 -0.00865 2.94962 D38 -1.28956 0.00083 0.00000 -0.01304 -0.01312 -1.30267 D39 2.84107 0.00121 0.00000 -0.00735 -0.00732 2.83375 D40 0.81582 0.00079 0.00000 -0.00818 -0.00818 0.80764 D41 2.96529 0.00020 0.00000 -0.01638 -0.01652 2.94876 D42 0.81272 0.00057 0.00000 -0.01068 -0.01072 0.80200 D43 -1.21252 0.00016 0.00000 -0.01152 -0.01158 -1.22410 Item Value Threshold Converged? Maximum Force 0.006098 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.134363 0.001800 NO RMS Displacement 0.035894 0.001200 NO Predicted change in Energy=-1.835882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101585 1.478837 -0.109550 2 6 0 1.211459 0.811990 0.053170 3 6 0 1.358393 -0.511416 0.150491 4 6 0 0.232669 -1.470578 0.105393 5 1 0 -0.139028 2.386063 0.552776 6 1 0 -0.192983 1.844324 -1.169578 7 1 0 2.082561 1.485570 0.088488 8 1 0 2.354077 -0.964886 0.278891 9 1 0 0.156504 -1.983000 1.102963 10 1 0 0.472101 -2.268610 -0.650470 11 6 0 -1.276758 0.582002 0.218770 12 1 0 -1.453499 0.590622 1.326695 13 1 0 -2.196426 1.010002 -0.263853 14 6 0 -1.107519 -0.846278 -0.252653 15 1 0 -1.253430 -0.889746 -1.364029 16 1 0 -1.921726 -1.469060 0.207497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481637 0.000000 3 C 2.481987 1.335089 0.000000 4 C 2.976066 2.484124 1.479621 0.000000 5 H 1.123894 2.133337 3.286257 3.900255 0.000000 6 H 1.124986 2.129151 3.114299 3.577052 1.806348 7 H 2.193116 1.101715 2.125139 3.487291 2.441702 8 H 3.486108 2.124574 1.101594 2.187738 4.185624 9 H 3.677106 3.166539 2.125394 1.124066 4.413474 10 H 3.829499 3.245282 2.124802 1.124949 4.846365 11 C 1.514311 2.504305 2.853812 2.550354 2.158848 12 H 2.163191 2.961903 3.241092 2.929725 2.355926 13 H 2.152202 3.428323 3.888847 3.491436 2.606398 14 C 2.537427 2.867236 2.520987 1.521200 3.469109 15 H 2.917301 3.313614 3.042782 2.169114 3.955623 16 H 3.479012 3.878641 3.417530 2.156813 4.261361 6 7 8 9 10 6 H 0.000000 7 H 2.624792 0.000000 8 H 4.059217 2.472794 0.000000 9 H 4.464862 4.095099 2.558316 0.000000 10 H 4.198576 4.151326 2.470879 1.804356 0.000000 11 C 2.166918 3.481154 3.947080 3.068432 3.455441 12 H 3.064645 3.851987 4.244424 3.043960 3.973956 13 H 2.351641 4.319727 4.990174 4.045062 4.244974 14 C 2.986045 3.966170 3.504177 2.174301 2.162518 15 H 2.938962 4.345201 3.964712 3.044531 2.321183 16 H 3.982888 4.977782 4.306017 2.320567 2.665669 11 12 13 14 15 11 C 0.000000 12 H 1.121967 0.000000 13 H 1.123343 1.804901 0.000000 14 C 1.513561 2.163036 2.152120 0.000000 15 H 2.161444 3.077583 2.389283 1.121756 0.000000 16 H 2.150108 2.390425 2.538381 1.123623 1.803307 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 -1.480980 0.076816 -0.120505 2 6 0 -0.657903 1.305367 -0.028551 3 6 0 0.674584 1.294733 0.054091 4 6 0 1.489474 0.059751 0.061382 5 1 0 -2.378371 0.183290 0.547694 6 1 0 -1.867019 -0.022280 -1.172525 7 1 0 -1.220350 2.252678 -0.034140 8 1 0 1.246972 2.232953 0.129100 9 1 0 2.000302 -0.028272 1.058795 10 1 0 2.301921 0.162129 -0.709955 11 6 0 -0.729660 -1.180924 0.262569 12 1 0 -0.746926 -1.299682 1.378099 13 1 0 -1.271615 -2.064601 -0.170211 14 6 0 0.703087 -1.210653 -0.224481 15 1 0 0.715749 -1.416156 -1.327179 16 1 0 1.227715 -2.070606 0.273290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7531905 4.5680527 2.5358888 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8733979078 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 -0.002029 -0.000028 0.030854 Ang= -3.54 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) = -0.149159454178E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9993 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 0.000742688 -0.000154758 -0.000881828 2 6 -0.000428661 0.000828780 0.000706856 3 6 -0.000264780 0.000479661 -0.000316152 4 6 -0.003358069 0.000977836 -0.001129373 5 1 -0.000087816 0.000236672 -0.000262413 6 1 0.000582683 -0.000347693 -0.000055840 7 1 -0.000131729 -0.000008010 -0.000215794 8 1 0.000243027 -0.000092738 -0.000130116 9 1 -0.000134238 0.000608384 0.000540148 10 1 -0.000429390 -0.000332751 0.000391928 11 6 -0.000604543 -0.000701680 0.000160211 12 1 0.001048928 -0.000597459 0.000165485 13 1 -0.000508611 -0.000140034 0.000968064 14 6 0.002240269 -0.001505840 0.001273788 15 1 0.001244837 0.000810490 -0.000165526 16 1 -0.000154595 -0.000060859 -0.001049439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358069 RMS 0.000846074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003806106 RMS 0.000516081 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04658 -0.00002 0.01584 0.01604 0.02049 Eigenvalues --- 0.03061 0.03124 0.04118 0.04252 0.04923 Eigenvalues --- 0.05253 0.05692 0.05726 0.07634 0.08150 Eigenvalues --- 0.08246 0.09307 0.09469 0.10080 0.12046 Eigenvalues --- 0.12562 0.15998 0.16013 0.19667 0.19893 Eigenvalues --- 0.21861 0.27260 0.29500 0.32165 0.32241 Eigenvalues --- 0.32258 0.32262 0.32342 0.32397 0.32470 Eigenvalues --- 0.33550 0.33722 0.33803 0.34076 0.35247 Eigenvalues --- 0.41662 0.55291 Eigenvectors required to have negative eigenvalues: D39 D30 D42 D33 D40 1 0.24257 -0.23197 0.22933 -0.22531 0.22288 D36 D31 D43 D38 D34 1 0.22113 -0.21074 0.20964 0.20604 -0.20408 RFO step: Lambda0=1.788580277D-04 Lambda=-2.17427156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10747091 RMS(Int)= 0.00600245 Iteration 2 RMS(Cart)= 0.00744655 RMS(Int)= 0.00147803 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00147798 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79989 -0.00128 0.00000 0.01003 0.00978 2.80967 R2 2.12385 0.00004 0.00000 -0.00228 -0.00228 2.12157 R3 2.12592 -0.00011 0.00000 0.00230 0.00230 2.12822 R4 2.86163 0.00076 0.00000 -0.00203 -0.00265 2.85899 R5 2.52295 -0.00017 0.00000 -0.00038 -0.00024 2.52272 R6 2.08194 -0.00012 0.00000 -0.00029 -0.00029 2.08165 R7 2.79608 0.00051 0.00000 -0.00881 -0.00840 2.78768 R8 2.08171 0.00024 0.00000 -0.00194 -0.00194 2.07977 R9 2.12418 0.00021 0.00000 -0.00367 -0.00367 2.12050 R10 2.12585 -0.00012 0.00000 -0.00043 -0.00043 2.12542 R11 2.87465 -0.00381 0.00000 0.00323 0.00351 2.87816 R12 2.12021 -0.00001 0.00000 0.00055 0.00055 2.12076 R13 2.12281 -0.00005 0.00000 -0.00014 -0.00014 2.12267 R14 2.86022 -0.00064 0.00000 0.00579 0.00586 2.86607 R15 2.11981 -0.00003 0.00000 -0.00064 -0.00064 2.11917 R16 2.12334 -0.00028 0.00000 0.00120 0.00120 2.12454 A1 1.90510 -0.00005 0.00000 0.02094 0.02280 1.92789 A2 1.89832 -0.00014 0.00000 0.00394 0.00513 1.90346 A3 1.97945 -0.00023 0.00000 -0.02840 -0.03388 1.94558 A4 1.86537 -0.00005 0.00000 0.00339 0.00260 1.86796 A5 1.90122 0.00013 0.00000 0.00515 0.00736 1.90858 A6 1.91097 0.00035 0.00000 -0.00319 -0.00231 1.90866 A7 2.15517 -0.00055 0.00000 -0.01210 -0.01692 2.13825 A8 2.01425 0.00018 0.00000 0.01105 0.01344 2.02768 A9 2.11377 0.00038 0.00000 0.00103 0.00343 2.11720 A10 2.16111 0.00013 0.00000 0.00454 0.00037 2.16148 A11 2.11299 -0.00009 0.00000 0.00130 0.00336 2.11636 A12 2.00907 -0.00005 0.00000 -0.00579 -0.00372 2.00534 A13 1.89654 -0.00001 0.00000 -0.00921 -0.00789 1.88865 A14 1.89485 0.00006 0.00000 -0.00804 -0.00686 1.88799 A15 1.99481 0.00028 0.00000 0.01742 0.01327 2.00808 A16 1.86223 0.00014 0.00000 -0.00118 -0.00174 1.86049 A17 1.91375 -0.00028 0.00000 -0.00149 -0.00041 1.91334 A18 1.89705 -0.00019 0.00000 0.00131 0.00258 1.89963 A19 1.90900 0.00015 0.00000 -0.00020 0.00075 1.90975 A20 1.89288 0.00008 0.00000 0.00389 0.00583 1.89871 A21 1.98730 0.00001 0.00000 -0.02196 -0.02670 1.96061 A22 1.86749 0.00004 0.00000 0.00278 0.00199 1.86948 A23 1.90968 -0.00020 0.00000 0.00594 0.00709 1.91677 A24 1.89364 -0.00007 0.00000 0.01103 0.01256 1.90620 A25 1.99597 0.00007 0.00000 0.00469 0.00064 1.99660 A26 1.90910 -0.00007 0.00000 -0.00270 -0.00193 1.90717 A27 1.89077 -0.00009 0.00000 -0.00225 -0.00060 1.89017 A28 1.90774 -0.00010 0.00000 -0.00044 0.00085 1.90859 A29 1.89068 0.00006 0.00000 0.00287 0.00401 1.89469 A30 1.86502 0.00013 0.00000 -0.00262 -0.00323 1.86180 D1 2.39788 0.00009 0.00000 0.18081 0.17987 2.57775 D2 -0.74565 0.00000 0.00000 0.17170 0.17087 -0.57477 D3 -1.85600 -0.00008 0.00000 0.19857 0.19886 -1.65714 D4 1.28366 -0.00017 0.00000 0.18946 0.18986 1.47352 D5 0.27474 0.00011 0.00000 0.17825 0.17732 0.45206 D6 -2.86879 0.00002 0.00000 0.16913 0.16833 -2.70046 D7 1.45823 -0.00044 0.00000 -0.18091 -0.18097 1.27727 D8 -2.79400 -0.00027 0.00000 -0.17554 -0.17490 -2.96890 D9 -0.68411 -0.00030 0.00000 -0.17305 -0.17224 -0.85635 D10 -0.66708 -0.00032 0.00000 -0.19236 -0.19249 -0.85957 D11 1.36387 -0.00015 0.00000 -0.18699 -0.18643 1.17745 D12 -2.80942 -0.00017 0.00000 -0.18450 -0.18377 -2.99319 D13 -2.70127 -0.00053 0.00000 -0.19756 -0.19850 -2.89976 D14 -0.67032 -0.00036 0.00000 -0.19219 -0.19243 -0.86274 D15 1.43957 -0.00038 0.00000 -0.18970 -0.18977 1.24980 D16 0.00208 0.00004 0.00000 -0.00792 -0.00846 -0.00638 D17 -3.13283 -0.00002 0.00000 -0.01774 -0.01803 3.13232 D18 -3.13747 0.00014 0.00000 0.00168 0.00098 -3.13649 D19 0.01080 0.00008 0.00000 -0.00814 -0.00858 0.00221 D20 -2.00481 0.00019 0.00000 -0.16119 -0.16072 -2.16554 D21 2.25933 0.00000 0.00000 -0.15056 -0.15091 2.10842 D22 0.13867 0.00001 0.00000 -0.15802 -0.15807 -0.01940 D23 1.13046 0.00024 0.00000 -0.15188 -0.15169 0.97878 D24 -0.88858 0.00005 0.00000 -0.14124 -0.14187 -1.03045 D25 -3.00924 0.00007 0.00000 -0.14870 -0.14903 3.12492 D26 -0.55460 -0.00027 0.00000 0.14358 0.14380 -0.41080 D27 1.59143 -0.00040 0.00000 0.14428 0.14388 1.73531 D28 -2.66487 -0.00033 0.00000 0.13845 0.13868 -2.52619 D29 1.57952 -0.00030 0.00000 0.14274 0.14258 1.72210 D30 -2.55764 -0.00042 0.00000 0.14344 0.14266 -2.41498 D31 -0.53075 -0.00035 0.00000 0.13761 0.13746 -0.39329 D32 -2.67404 -0.00039 0.00000 0.14125 0.14172 -2.53232 D33 -0.52801 -0.00052 0.00000 0.14194 0.14180 -0.38621 D34 1.49888 -0.00045 0.00000 0.13612 0.13660 1.63548 D35 0.83930 0.00049 0.00000 0.01694 0.01568 0.85499 D36 -1.30746 0.00060 0.00000 0.01747 0.01710 -1.29035 D37 2.94962 0.00046 0.00000 0.01923 0.01826 2.96788 D38 -1.30267 0.00044 0.00000 0.02816 0.02803 -1.27465 D39 2.83375 0.00055 0.00000 0.02869 0.02945 2.86320 D40 0.80764 0.00041 0.00000 0.03046 0.03061 0.83825 D41 2.94876 0.00054 0.00000 0.01541 0.01446 2.96323 D42 0.80200 0.00065 0.00000 0.01594 0.01588 0.81789 D43 -1.22410 0.00051 0.00000 0.01771 0.01704 -1.20706 Item Value Threshold Converged? Maximum Force 0.003806 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.410901 0.001800 NO RMS Displacement 0.107960 0.001200 NO Predicted change in Energy=-1.104845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101467 1.464929 -0.176724 2 6 0 1.204447 0.819338 0.120612 3 6 0 1.345664 -0.504915 0.213032 4 6 0 0.237487 -1.463307 0.041070 5 1 0 -0.172178 2.461535 0.335336 6 1 0 -0.172945 1.657329 -1.284066 7 1 0 2.062839 1.497069 0.252065 8 1 0 2.324265 -0.961421 0.425623 9 1 0 0.180211 -2.102089 0.961850 10 1 0 0.496802 -2.150251 -0.810905 11 6 0 -1.260805 0.595031 0.256992 12 1 0 -1.339689 0.609295 1.376386 13 1 0 -2.212877 1.033240 -0.147067 14 6 0 -1.122792 -0.834433 -0.230703 15 1 0 -1.335632 -0.873899 -1.331028 16 1 0 -1.908518 -1.461613 0.272527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486811 0.000000 3 C 2.475153 1.334964 0.000000 4 C 2.955823 2.480283 1.475176 0.000000 5 H 1.122688 2.153605 3.334460 3.957120 0.000000 6 H 1.126203 2.138355 3.036902 3.415085 1.808095 7 H 2.206606 1.101561 2.126923 3.484287 2.435657 8 H 3.483414 2.125588 1.100569 2.180461 4.237570 9 H 3.754905 3.208033 2.114232 1.122123 4.619887 10 H 3.718823 3.191699 2.115691 1.124722 4.798955 11 C 1.512910 2.479189 2.829398 2.555045 2.162194 12 H 2.162742 2.844946 3.131450 2.926812 2.424388 13 H 2.155293 3.434460 3.893432 3.503202 2.537162 14 C 2.516562 2.876529 2.529577 1.523057 3.476704 15 H 2.885429 3.380283 3.116027 2.169046 3.905831 16 H 3.468705 3.862172 3.392420 2.158452 4.290677 6 7 8 9 10 6 H 0.000000 7 H 2.717372 0.000000 8 H 4.002118 2.478435 0.000000 9 H 4.393414 4.123351 2.487093 0.000000 10 H 3.894883 4.109175 2.506380 1.801447 0.000000 11 C 2.164896 3.443879 3.911995 3.138121 3.430184 12 H 3.088312 3.691807 4.098250 3.135848 3.971402 13 H 2.417349 4.319281 4.989219 4.097177 4.232925 14 C 2.867169 3.977085 3.511280 2.174155 2.165894 15 H 2.785886 4.435908 4.060583 3.010568 2.292906 16 H 3.893969 4.952363 4.264983 2.290887 2.726465 11 12 13 14 15 11 C 0.000000 12 H 1.122260 0.000000 13 H 1.123269 1.806404 0.000000 14 C 1.516661 2.171204 2.164135 0.000000 15 H 2.164524 3.087065 2.410083 1.121417 0.000000 16 H 2.156284 2.414691 2.548134 1.124260 1.801387 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 -1.463312 0.079837 -0.199145 2 6 0 -0.651957 1.308755 0.005968 3 6 0 0.680271 1.283663 0.087628 4 6 0 1.486127 0.051682 -0.007038 5 1 0 -2.455793 0.174128 0.317110 6 1 0 -1.673864 -0.042584 -1.298697 7 1 0 -1.212094 2.254569 0.077518 8 1 0 1.261125 2.207385 0.231150 9 1 0 2.120940 -0.023863 0.915168 10 1 0 2.192619 0.160476 -0.875388 11 6 0 -0.746031 -1.149423 0.314005 12 1 0 -0.759679 -1.148194 1.436182 13 1 0 -1.307147 -2.062511 -0.022379 14 6 0 0.684584 -1.231406 -0.182863 15 1 0 0.685797 -1.523148 -1.265665 16 1 0 1.210009 -2.054910 0.373672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7586259 4.5844727 2.5587444 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0114170443 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006654 0.000930 0.004285 Ang= 0.91 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) = -0.145252543508E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9993 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 0.003401723 -0.000776580 -0.000510364 2 6 -0.001561568 0.004518644 -0.001112677 3 6 0.001765957 0.002964106 -0.000438689 4 6 -0.005822933 -0.000752640 -0.001348196 5 1 0.000933580 -0.000561454 0.000092245 6 1 0.001041295 -0.000110697 0.001024991 7 1 -0.000869056 -0.000035615 -0.000332119 8 1 0.001197233 -0.000037401 0.000367385 9 1 -0.000937709 -0.000710448 0.001629780 10 1 -0.000688967 -0.000795094 -0.000221237 11 6 -0.001531853 -0.002541034 -0.000537661 12 1 0.000738906 -0.000879885 -0.000513297 13 1 0.000016731 -0.001099199 0.000637240 14 6 0.001198000 -0.001106930 0.002543498 15 1 0.000999136 0.001251210 -0.000326041 16 1 0.000119526 0.000673019 -0.000954858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005822933 RMS 0.001590089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005699195 RMS 0.001126903 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04605 0.00089 0.01589 0.01605 0.02051 Eigenvalues --- 0.03051 0.03174 0.04206 0.04342 0.04938 Eigenvalues --- 0.05287 0.05672 0.05867 0.07496 0.07969 Eigenvalues --- 0.08230 0.09022 0.09577 0.09998 0.11928 Eigenvalues --- 0.12528 0.15998 0.16013 0.19496 0.19666 Eigenvalues --- 0.21832 0.26993 0.29461 0.32161 0.32218 Eigenvalues --- 0.32258 0.32264 0.32342 0.32396 0.32469 Eigenvalues --- 0.33528 0.33722 0.33787 0.33968 0.35145 Eigenvalues --- 0.41629 0.55249 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D30 D36 1 0.24564 0.23001 0.22630 -0.22386 0.22199 D33 D43 D38 D31 D37 1 -0.21823 0.21068 0.20868 -0.20362 0.20266 RFO step: Lambda0=1.188601997D-04 Lambda=-6.62328378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04909353 RMS(Int)= 0.00133095 Iteration 2 RMS(Cart)= 0.00162470 RMS(Int)= 0.00033429 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00033429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80967 -0.00483 0.00000 -0.01273 -0.01288 2.79679 R2 2.12157 -0.00052 0.00000 0.00015 0.00015 2.12172 R3 2.12822 -0.00109 0.00000 -0.00322 -0.00322 2.12500 R4 2.85899 0.00257 0.00000 -0.00004 -0.00020 2.85879 R5 2.52272 0.00103 0.00000 0.00098 0.00101 2.52372 R6 2.08165 -0.00074 0.00000 -0.00123 -0.00123 2.08041 R7 2.78768 0.00570 0.00000 0.01264 0.01282 2.80050 R8 2.07977 0.00115 0.00000 0.00317 0.00317 2.08294 R9 2.12050 0.00179 0.00000 0.00542 0.00542 2.12592 R10 2.12542 0.00049 0.00000 0.00163 0.00163 2.12705 R11 2.87816 -0.00377 0.00000 -0.00397 -0.00382 2.87434 R12 2.12076 -0.00058 0.00000 -0.00114 -0.00114 2.11962 R13 2.12267 -0.00067 0.00000 -0.00118 -0.00118 2.12149 R14 2.86607 -0.00284 0.00000 -0.00832 -0.00836 2.85771 R15 2.11917 0.00009 0.00000 0.00096 0.00096 2.12013 R16 2.12454 -0.00089 0.00000 -0.00199 -0.00199 2.12256 A1 1.92789 -0.00120 0.00000 -0.01860 -0.01810 1.90979 A2 1.90346 -0.00052 0.00000 -0.00499 -0.00488 1.89858 A3 1.94558 0.00081 0.00000 0.02170 0.02039 1.96597 A4 1.86796 0.00015 0.00000 -0.00040 -0.00065 1.86732 A5 1.90858 0.00064 0.00000 -0.00244 -0.00192 1.90666 A6 1.90866 0.00010 0.00000 0.00400 0.00427 1.91293 A7 2.13825 -0.00118 0.00000 0.00723 0.00605 2.14430 A8 2.02768 0.00002 0.00000 -0.00785 -0.00730 2.02038 A9 2.11720 0.00116 0.00000 0.00075 0.00130 2.11850 A10 2.16148 0.00013 0.00000 0.00311 0.00227 2.16375 A11 2.11636 -0.00056 0.00000 -0.00467 -0.00427 2.11208 A12 2.00534 0.00043 0.00000 0.00159 0.00199 2.00733 A13 1.88865 0.00090 0.00000 0.00930 0.00947 1.89812 A14 1.88799 0.00052 0.00000 0.00251 0.00274 1.89073 A15 2.00808 -0.00059 0.00000 -0.00504 -0.00573 2.00235 A16 1.86049 0.00003 0.00000 -0.00013 -0.00024 1.86025 A17 1.91334 -0.00053 0.00000 -0.00159 -0.00140 1.91194 A18 1.89963 -0.00028 0.00000 -0.00465 -0.00445 1.89518 A19 1.90975 -0.00005 0.00000 -0.00016 0.00019 1.90994 A20 1.89871 0.00027 0.00000 -0.00181 -0.00138 1.89733 A21 1.96061 0.00103 0.00000 0.02078 0.01962 1.98023 A22 1.86948 0.00031 0.00000 -0.00029 -0.00054 1.86894 A23 1.91677 -0.00066 0.00000 -0.00787 -0.00771 1.90906 A24 1.90620 -0.00093 0.00000 -0.01159 -0.01118 1.89502 A25 1.99660 -0.00003 0.00000 0.00148 0.00057 1.99717 A26 1.90717 0.00008 0.00000 0.00242 0.00268 1.90984 A27 1.89017 0.00032 0.00000 0.00214 0.00243 1.89261 A28 1.90859 -0.00036 0.00000 -0.00310 -0.00287 1.90572 A29 1.89469 -0.00022 0.00000 -0.00559 -0.00528 1.88941 A30 1.86180 0.00024 0.00000 0.00278 0.00263 1.86443 D1 2.57775 -0.00018 0.00000 -0.08749 -0.08768 2.49008 D2 -0.57477 0.00016 0.00000 -0.07426 -0.07448 -0.64926 D3 -1.65714 -0.00101 0.00000 -0.10180 -0.10160 -1.75873 D4 1.47352 -0.00067 0.00000 -0.08857 -0.08840 1.38512 D5 0.45206 -0.00072 0.00000 -0.08628 -0.08636 0.36571 D6 -2.70046 -0.00038 0.00000 -0.07305 -0.07316 -2.77363 D7 1.27727 -0.00060 0.00000 0.08723 0.08729 1.36456 D8 -2.96890 -0.00010 0.00000 0.08577 0.08597 -2.88293 D9 -0.85635 -0.00043 0.00000 0.08333 0.08361 -0.77274 D10 -0.85957 -0.00007 0.00000 0.09798 0.09799 -0.76159 D11 1.17745 0.00043 0.00000 0.09652 0.09667 1.27411 D12 -2.99319 0.00011 0.00000 0.09408 0.09431 -2.89889 D13 -2.89976 -0.00067 0.00000 0.09758 0.09742 -2.80234 D14 -0.86274 -0.00017 0.00000 0.09612 0.09610 -0.76664 D15 1.24980 -0.00049 0.00000 0.09367 0.09374 1.34355 D16 -0.00638 -0.00008 0.00000 0.00882 0.00874 0.00236 D17 3.13232 0.00023 0.00000 0.01847 0.01842 -3.13244 D18 -3.13649 -0.00043 0.00000 -0.00502 -0.00513 3.14157 D19 0.00221 -0.00012 0.00000 0.00462 0.00456 0.00677 D20 -2.16554 0.00064 0.00000 0.06395 0.06407 -2.10147 D21 2.10842 -0.00014 0.00000 0.05800 0.05797 2.16638 D22 -0.01940 0.00023 0.00000 0.06554 0.06553 0.04613 D23 0.97878 0.00035 0.00000 0.05487 0.05492 1.03370 D24 -1.03045 -0.00043 0.00000 0.04892 0.04882 -0.98164 D25 3.12492 -0.00006 0.00000 0.05646 0.05638 -3.10189 D26 -0.41080 -0.00034 0.00000 -0.05591 -0.05576 -0.46656 D27 1.73531 -0.00078 0.00000 -0.05706 -0.05706 1.67825 D28 -2.52619 -0.00027 0.00000 -0.05128 -0.05114 -2.57733 D29 1.72210 0.00002 0.00000 -0.04851 -0.04850 1.67359 D30 -2.41498 -0.00042 0.00000 -0.04966 -0.04980 -2.46478 D31 -0.39329 0.00009 0.00000 -0.04389 -0.04388 -0.43717 D32 -2.53232 -0.00040 0.00000 -0.05218 -0.05206 -2.58439 D33 -0.38621 -0.00084 0.00000 -0.05333 -0.05336 -0.43957 D34 1.63548 -0.00033 0.00000 -0.04755 -0.04745 1.58803 D35 0.85499 0.00010 0.00000 -0.01622 -0.01635 0.83863 D36 -1.29035 0.00030 0.00000 -0.01806 -0.01805 -1.30841 D37 2.96788 0.00034 0.00000 -0.01658 -0.01671 2.95117 D38 -1.27465 -0.00007 0.00000 -0.02460 -0.02451 -1.29915 D39 2.86320 0.00013 0.00000 -0.02645 -0.02621 2.83699 D40 0.83825 0.00016 0.00000 -0.02496 -0.02487 0.81338 D41 2.96323 0.00048 0.00000 -0.01294 -0.01311 2.95012 D42 0.81789 0.00068 0.00000 -0.01478 -0.01481 0.80308 D43 -1.20706 0.00071 0.00000 -0.01330 -0.01347 -1.22053 Item Value Threshold Converged? Maximum Force 0.005699 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.199982 0.001800 NO RMS Displacement 0.049028 0.001200 NO Predicted change in Energy=-3.308100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099107 1.471172 -0.146577 2 6 0 1.209382 0.820102 0.086569 3 6 0 1.352721 -0.504100 0.183992 4 6 0 0.233726 -1.468891 0.068970 5 1 0 -0.150829 2.426418 0.441162 6 1 0 -0.176478 1.749455 -1.233350 7 1 0 2.071584 1.498391 0.178935 8 1 0 2.341149 -0.956435 0.366601 9 1 0 0.166844 -2.060677 1.023392 10 1 0 0.481716 -2.202944 -0.747490 11 6 0 -1.265770 0.587041 0.235246 12 1 0 -1.394447 0.599522 1.349427 13 1 0 -2.203122 1.015574 -0.209793 14 6 0 -1.117939 -0.841981 -0.236873 15 1 0 -1.308769 -0.887013 -1.341532 16 1 0 -1.915851 -1.459795 0.256322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479997 0.000000 3 C 2.473617 1.335496 0.000000 4 C 2.966683 2.488313 1.481959 0.000000 5 H 1.122768 2.134516 3.303746 3.931900 0.000000 6 H 1.124501 2.127555 3.070150 3.496005 1.806358 7 H 2.195130 1.100908 2.127618 3.492073 2.422626 8 H 3.480155 2.124947 1.102244 2.189161 4.202286 9 H 3.730083 3.203656 2.129279 1.124991 4.535849 10 H 3.767968 3.219311 2.124237 1.125585 4.821203 11 C 1.512805 2.490542 2.837202 2.550097 2.160741 12 H 2.162339 2.902307 3.181690 2.927259 2.389368 13 H 2.153705 3.430921 3.886965 3.491203 2.574127 14 C 2.529199 2.878117 2.528923 1.521037 3.475265 15 H 2.907273 3.360774 3.091500 2.169652 3.936705 16 H 3.471808 3.872186 3.406192 2.157745 4.272250 6 7 8 9 10 6 H 0.000000 7 H 2.666715 0.000000 8 H 4.027423 2.476702 0.000000 9 H 4.441606 4.124088 2.525534 0.000000 10 H 4.036179 4.133500 2.500495 1.804275 0.000000 11 C 2.166688 3.460008 3.925486 3.111908 3.435622 12 H 3.078397 3.767145 4.164328 3.101708 3.971255 13 H 2.386113 4.319413 4.987128 4.074409 4.225675 14 C 2.931698 3.977850 3.513199 2.173512 2.161445 15 H 2.871367 4.407806 4.030439 3.024531 2.300086 16 H 3.942565 4.965529 4.288074 2.299364 2.703374 11 12 13 14 15 11 C 0.000000 12 H 1.121656 0.000000 13 H 1.122644 1.805054 0.000000 14 C 1.512235 2.161188 2.151480 0.000000 15 H 2.158915 3.075449 2.387580 1.121925 0.000000 16 H 2.147694 2.389043 2.535200 1.123209 1.802710 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 -1.473280 -0.011967 -0.161503 2 6 0 -0.739569 1.264546 -0.011255 3 6 0 0.591735 1.329654 0.072046 4 6 0 1.483460 0.147071 0.021805 5 1 0 -2.425302 0.032491 0.432033 6 1 0 -1.764290 -0.137447 -1.240424 7 1 0 -1.361661 2.171861 0.030936 8 1 0 1.106626 2.296814 0.192177 9 1 0 2.077265 0.101026 0.976205 10 1 0 2.225279 0.298205 -0.811145 11 6 0 -0.661193 -1.206783 0.287395 12 1 0 -0.673085 -1.266541 1.407395 13 1 0 -1.151158 -2.140496 -0.097885 14 6 0 0.770587 -1.178391 -0.198461 15 1 0 0.794984 -1.438389 -1.289572 16 1 0 1.340902 -1.982299 0.340121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7558310 4.5781626 2.5451630 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9449406299 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 -0.002957 -0.000867 -0.033563 Ang= -3.86 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) = -0.147555292307E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9993 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 0.000293497 0.001173597 -0.001262993 2 6 0.000569406 -0.000794404 0.001047990 3 6 -0.000677880 -0.000810186 0.000107492 4 6 -0.001714720 0.001216960 -0.000886322 5 1 -0.000407967 0.000478865 0.000063720 6 1 0.000226364 -0.000047225 -0.000313431 7 1 0.000223869 -0.000054413 -0.000458086 8 1 -0.000203920 -0.000066690 -0.000325153 9 1 0.000180800 0.001106632 0.000108019 10 1 -0.000193702 -0.000250229 0.000596696 11 6 -0.001764734 -0.000265276 0.000672163 12 1 0.000934506 -0.000252519 0.000382309 13 1 -0.000626798 0.000188132 0.000724311 14 6 0.002249143 -0.001880072 0.000744653 15 1 0.001228050 0.000642160 -0.000240296 16 1 -0.000315912 -0.000385332 -0.000961071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249143 RMS 0.000817879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748904 RMS 0.000486516 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03401 0.00059 0.01500 0.01601 0.02057 Eigenvalues --- 0.03055 0.03134 0.04159 0.04241 0.04930 Eigenvalues --- 0.05260 0.05687 0.05765 0.07610 0.08106 Eigenvalues --- 0.08244 0.09214 0.09540 0.10063 0.12016 Eigenvalues --- 0.12556 0.16000 0.16018 0.19644 0.19836 Eigenvalues --- 0.21853 0.27121 0.29488 0.32168 0.32250 Eigenvalues --- 0.32258 0.32284 0.32344 0.32399 0.32471 Eigenvalues --- 0.33531 0.33724 0.33797 0.34106 0.35399 Eigenvalues --- 0.41638 0.55281 Eigenvectors required to have negative eigenvalues: D39 D30 D33 D42 D40 1 -0.24693 0.23959 0.23201 -0.23175 -0.22725 D36 D31 D43 D34 D38 1 -0.22408 0.21884 -0.21207 0.21125 -0.20527 RFO step: Lambda0=1.940122510D-04 Lambda=-5.63559141D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00782545 RMS(Int)= 0.00003355 Iteration 2 RMS(Cart)= 0.00004018 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79679 0.00102 0.00000 0.00310 0.00311 2.79990 R2 2.12172 0.00046 0.00000 0.00125 0.00125 2.12298 R3 2.12500 0.00028 0.00000 0.00039 0.00039 2.12539 R4 2.85879 0.00147 0.00000 -0.00007 -0.00007 2.85872 R5 2.52372 -0.00019 0.00000 -0.00050 -0.00050 2.52323 R6 2.08041 0.00010 0.00000 0.00022 0.00022 2.08064 R7 2.80050 -0.00132 0.00000 -0.00452 -0.00452 2.79598 R8 2.08294 -0.00021 0.00000 -0.00039 -0.00039 2.08255 R9 2.12592 -0.00050 0.00000 -0.00109 -0.00109 2.12484 R10 2.12705 -0.00031 0.00000 -0.00023 -0.00023 2.12682 R11 2.87434 -0.00275 0.00000 0.00278 0.00277 2.87711 R12 2.11962 0.00027 0.00000 0.00083 0.00083 2.12045 R13 2.12149 0.00031 0.00000 0.00088 0.00088 2.12236 R14 2.85771 0.00086 0.00000 0.00254 0.00253 2.86024 R15 2.12013 0.00000 0.00000 0.00052 0.00052 2.12065 R16 2.12256 0.00001 0.00000 0.00042 0.00042 2.12298 A1 1.90979 0.00044 0.00000 0.00130 0.00131 1.91110 A2 1.89858 0.00011 0.00000 0.00100 0.00101 1.89959 A3 1.96597 -0.00073 0.00000 0.00052 0.00051 1.96648 A4 1.86732 -0.00012 0.00000 0.00047 0.00046 1.86778 A5 1.90666 -0.00001 0.00000 -0.00207 -0.00206 1.90459 A6 1.91293 0.00034 0.00000 -0.00121 -0.00121 1.91171 A7 2.14430 -0.00010 0.00000 0.00147 0.00147 2.14576 A8 2.02038 0.00017 0.00000 0.00014 0.00015 2.02053 A9 2.11850 -0.00007 0.00000 -0.00161 -0.00161 2.11689 A10 2.16375 0.00016 0.00000 0.00048 0.00047 2.16422 A11 2.11208 0.00008 0.00000 0.00070 0.00071 2.11279 A12 2.00733 -0.00023 0.00000 -0.00121 -0.00121 2.00613 A13 1.89812 -0.00035 0.00000 -0.00110 -0.00109 1.89702 A14 1.89073 -0.00026 0.00000 -0.00255 -0.00254 1.88820 A15 2.00235 0.00068 0.00000 0.00160 0.00157 2.00392 A16 1.86025 0.00018 0.00000 0.00021 0.00020 1.86045 A17 1.91194 -0.00023 0.00000 0.00095 0.00096 1.91290 A18 1.89518 -0.00004 0.00000 0.00077 0.00077 1.89595 A19 1.90994 0.00017 0.00000 -0.00204 -0.00203 1.90791 A20 1.89733 0.00011 0.00000 -0.00179 -0.00178 1.89555 A21 1.98023 -0.00059 0.00000 0.00207 0.00204 1.98226 A22 1.86894 -0.00007 0.00000 0.00028 0.00027 1.86921 A23 1.90906 0.00005 0.00000 0.00060 0.00061 1.90967 A24 1.89502 0.00037 0.00000 0.00079 0.00080 1.89582 A25 1.99717 0.00029 0.00000 0.00404 0.00400 2.00118 A26 1.90984 -0.00025 0.00000 -0.00132 -0.00131 1.90853 A27 1.89261 -0.00021 0.00000 -0.00166 -0.00165 1.89096 A28 1.90572 0.00000 0.00000 0.00048 0.00049 1.90621 A29 1.88941 0.00005 0.00000 -0.00090 -0.00088 1.88853 A30 1.86443 0.00013 0.00000 -0.00098 -0.00099 1.86344 D1 2.49008 -0.00003 0.00000 -0.00083 -0.00083 2.48925 D2 -0.64926 -0.00026 0.00000 -0.00170 -0.00170 -0.65096 D3 -1.75873 0.00014 0.00000 0.00103 0.00103 -1.75771 D4 1.38512 -0.00010 0.00000 0.00015 0.00016 1.38527 D5 0.36571 0.00016 0.00000 0.00054 0.00053 0.36624 D6 -2.77363 -0.00007 0.00000 -0.00034 -0.00034 -2.77397 D7 1.36456 -0.00019 0.00000 0.00907 0.00907 1.37363 D8 -2.88293 -0.00012 0.00000 0.00727 0.00727 -2.87565 D9 -0.77274 0.00004 0.00000 0.00836 0.00836 -0.76438 D10 -0.76159 -0.00026 0.00000 0.00853 0.00852 -0.75306 D11 1.27411 -0.00019 0.00000 0.00672 0.00672 1.28084 D12 -2.89889 -0.00003 0.00000 0.00781 0.00782 -2.89107 D13 -2.80234 -0.00031 0.00000 0.00985 0.00984 -2.79250 D14 -0.76664 -0.00024 0.00000 0.00804 0.00804 -0.75860 D15 1.34355 -0.00008 0.00000 0.00914 0.00914 1.35268 D16 0.00236 0.00009 0.00000 -0.00027 -0.00027 0.00209 D17 -3.13244 -0.00013 0.00000 0.00373 0.00373 -3.12871 D18 3.14157 0.00034 0.00000 0.00065 0.00065 -3.14097 D19 0.00677 0.00012 0.00000 0.00465 0.00465 0.01142 D20 -2.10147 -0.00003 0.00000 -0.00927 -0.00926 -2.11073 D21 2.16638 0.00008 0.00000 -0.00758 -0.00758 2.15880 D22 0.04613 -0.00012 0.00000 -0.00775 -0.00774 0.03838 D23 1.03370 0.00018 0.00000 -0.01305 -0.01304 1.02066 D24 -0.98164 0.00029 0.00000 -0.01136 -0.01136 -0.99299 D25 -3.10189 0.00008 0.00000 -0.01152 -0.01152 -3.11341 D26 -0.46656 -0.00032 0.00000 0.01490 0.01491 -0.45166 D27 1.67825 -0.00031 0.00000 0.01740 0.01740 1.69565 D28 -2.57733 -0.00042 0.00000 0.01459 0.01459 -2.56274 D29 1.67359 -0.00047 0.00000 0.01534 0.01534 1.68894 D30 -2.46478 -0.00047 0.00000 0.01784 0.01783 -2.44695 D31 -0.43717 -0.00057 0.00000 0.01503 0.01503 -0.42214 D32 -2.58439 -0.00041 0.00000 0.01654 0.01654 -2.56784 D33 -0.43957 -0.00040 0.00000 0.01904 0.01903 -0.42054 D34 1.58803 -0.00050 0.00000 0.01623 0.01623 1.60426 D35 0.83863 0.00037 0.00000 -0.01561 -0.01561 0.82302 D36 -1.30841 0.00050 0.00000 -0.01712 -0.01712 -1.32552 D37 2.95117 0.00033 0.00000 -0.01572 -0.01572 2.93544 D38 -1.29915 0.00053 0.00000 -0.01486 -0.01485 -1.31401 D39 2.83699 0.00066 0.00000 -0.01637 -0.01636 2.82063 D40 0.81338 0.00048 0.00000 -0.01497 -0.01497 0.79841 D41 2.95012 0.00039 0.00000 -0.01597 -0.01597 2.93415 D42 0.80308 0.00052 0.00000 -0.01748 -0.01748 0.78560 D43 -1.22053 0.00034 0.00000 -0.01608 -0.01609 -1.23661 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.031164 0.001800 NO RMS Displacement 0.007822 0.001200 NO Predicted change in Energy= 6.935051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098633 1.472491 -0.146192 2 6 0 1.209871 0.818370 0.088779 3 6 0 1.353052 -0.505753 0.183886 4 6 0 0.236570 -1.469333 0.065112 5 1 0 -0.152105 2.426890 0.444030 6 1 0 -0.174622 1.752770 -1.232761 7 1 0 2.073116 1.495159 0.183784 8 1 0 2.340030 -0.958828 0.371209 9 1 0 0.175339 -2.068709 1.014485 10 1 0 0.485335 -2.195462 -0.758005 11 6 0 -1.267839 0.590004 0.231488 12 1 0 -1.403205 0.609764 1.345211 13 1 0 -2.201542 1.018559 -0.222283 14 6 0 -1.119049 -0.843177 -0.231936 15 1 0 -1.320179 -0.897603 -1.334620 16 1 0 -1.911332 -1.459302 0.272813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481644 0.000000 3 C 2.475841 1.335234 0.000000 4 C 2.968390 2.486255 1.479569 0.000000 5 H 1.123432 2.137409 3.306595 3.933854 0.000000 6 H 1.124706 2.129881 3.072719 3.497928 1.807367 7 H 2.196791 1.101027 2.126533 3.489298 2.426409 8 H 3.482254 2.124961 1.102041 2.186059 4.204656 9 H 3.736620 3.203501 2.125967 1.124416 4.543463 10 H 3.764201 3.213282 2.120190 1.125463 4.818439 11 C 1.512768 2.492301 2.841130 2.555739 2.159673 12 H 2.161131 2.906940 3.192179 2.941115 2.383134 13 H 2.152689 3.431410 3.888912 3.495225 2.574405 14 C 2.531979 2.878796 2.529436 1.522502 3.476385 15 H 2.919226 3.372208 3.099285 2.170160 3.947182 16 H 3.472298 3.868278 3.401966 2.157945 4.269273 6 7 8 9 10 6 H 0.000000 7 H 2.669324 0.000000 8 H 4.031000 2.475565 0.000000 9 H 4.447054 4.122230 2.516253 0.000000 10 H 4.031063 4.126584 2.498856 1.803853 0.000000 11 C 2.165912 3.461728 3.928756 3.124837 3.436792 12 H 3.076007 3.770629 4.173843 3.126563 3.982385 13 H 2.380869 4.320270 4.988805 4.087834 4.223297 14 C 2.938118 3.978763 3.513173 2.175071 2.163208 15 H 2.889144 4.421008 4.038655 3.020987 2.297130 16 H 3.949725 4.961108 4.281850 2.296879 2.710818 11 12 13 14 15 11 C 0.000000 12 H 1.122093 0.000000 13 H 1.123107 1.805960 0.000000 14 C 1.513575 2.163140 2.153590 0.000000 15 H 2.160650 3.075799 2.384486 1.122197 0.000000 16 H 2.148359 2.385218 2.543450 1.123430 1.802445 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 -1.474308 0.029193 -0.162006 2 6 0 -0.702668 1.284848 -0.009788 3 6 0 0.629762 1.312904 0.072004 4 6 0 1.487516 0.108521 0.018671 5 1 0 -2.424389 0.098396 0.433526 6 1 0 -1.769887 -0.086894 -1.240950 7 1 0 -1.297886 2.210064 0.034388 8 1 0 1.171736 2.264287 0.197021 9 1 0 2.087274 0.050950 0.968032 10 1 0 2.225843 0.240001 -0.820527 11 6 0 -0.697691 -1.190110 0.283677 12 1 0 -0.719758 -1.255265 1.403659 13 1 0 -1.212788 -2.106933 -0.110631 14 6 0 0.738923 -1.200272 -0.192712 15 1 0 0.765228 -1.472076 -1.281178 16 1 0 1.285430 -2.013041 0.357589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7518367 4.5735816 2.5409235 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9040233460 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000082 0.000262 0.013878 Ang= 1.59 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) = -0.145979457351E-01 A.U. after 10 cycles NFock= 9 Conv=0.17D-08 -V/T= 0.9993 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 0.001243760 0.000561162 -0.001111683 2 6 -0.000342069 0.000471227 0.000727637 3 6 0.000045101 0.000348311 0.000574981 4 6 -0.003590258 0.000996362 -0.001380933 5 1 -0.000083200 0.000103899 -0.000228721 6 1 0.000478043 -0.000068642 -0.000108064 7 1 0.000034094 0.000053731 -0.000437576 8 1 0.000147930 0.000007610 -0.000453767 9 1 -0.000122470 0.000822503 0.000392707 10 1 -0.000482243 -0.000475165 0.000435378 11 6 -0.001360479 -0.001091825 0.000584915 12 1 0.000847415 -0.000465758 0.000081149 13 1 -0.000460145 -0.000170688 0.000879295 14 6 0.002594195 -0.001669436 0.001063914 15 1 0.001303581 0.000809270 -0.000028959 16 1 -0.000253255 -0.000232560 -0.000990274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003590258 RMS 0.000934136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003995727 RMS 0.000544088 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00174 0.00120 0.01219 0.01614 0.02052 Eigenvalues --- 0.03056 0.03114 0.04097 0.04218 0.04931 Eigenvalues --- 0.05253 0.05677 0.05765 0.07645 0.08132 Eigenvalues --- 0.08286 0.09218 0.09556 0.10086 0.12027 Eigenvalues --- 0.12575 0.16000 0.16023 0.19718 0.19903 Eigenvalues --- 0.21865 0.27710 0.29497 0.32172 0.32258 Eigenvalues --- 0.32262 0.32338 0.32346 0.32407 0.32486 Eigenvalues --- 0.33579 0.33726 0.33848 0.34131 0.36129 Eigenvalues --- 0.41672 0.55292 Eigenvectors required to have negative eigenvalues: D30 D31 D29 D27 D33 1 -0.26215 -0.25593 -0.25361 -0.24877 -0.24570 D28 D26 D34 D32 D20 1 -0.24255 -0.24023 -0.23948 -0.23716 0.19228 RFO step: Lambda0=9.735580079D-04 Lambda=-4.86324413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08708562 RMS(Int)= 0.00383528 Iteration 2 RMS(Cart)= 0.00480076 RMS(Int)= 0.00101527 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00101526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79990 -0.00081 0.00000 -0.01085 -0.01039 2.78951 R2 2.12298 -0.00003 0.00000 -0.00484 -0.00484 2.11814 R3 2.12539 0.00005 0.00000 -0.00221 -0.00221 2.12318 R4 2.85872 0.00169 0.00000 0.00204 0.00192 2.86064 R5 2.52323 -0.00009 0.00000 0.00109 0.00121 2.52444 R6 2.08064 0.00002 0.00000 -0.00188 -0.00188 2.07876 R7 2.79598 0.00064 0.00000 0.01428 0.01395 2.80993 R8 2.08255 0.00005 0.00000 0.00247 0.00247 2.08503 R9 2.12484 -0.00010 0.00000 0.00327 0.00327 2.12811 R10 2.12682 -0.00012 0.00000 0.00343 0.00343 2.13024 R11 2.87711 -0.00400 0.00000 -0.00968 -0.01005 2.86706 R12 2.12045 -0.00003 0.00000 -0.00208 -0.00208 2.11837 R13 2.12236 -0.00004 0.00000 -0.00335 -0.00335 2.11902 R14 2.86024 -0.00039 0.00000 -0.00814 -0.00789 2.85236 R15 2.12065 -0.00024 0.00000 -0.00076 -0.00076 2.11989 R16 2.12298 -0.00014 0.00000 -0.00069 -0.00069 2.12228 A1 1.91110 0.00003 0.00000 0.00435 0.00502 1.91612 A2 1.89959 -0.00003 0.00000 -0.00107 -0.00010 1.89949 A3 1.96648 -0.00040 0.00000 -0.01724 -0.01991 1.94657 A4 1.86778 -0.00012 0.00000 0.00360 0.00321 1.87099 A5 1.90459 0.00019 0.00000 0.00808 0.00934 1.91393 A6 1.91171 0.00035 0.00000 0.00330 0.00344 1.91515 A7 2.14576 -0.00045 0.00000 -0.01826 -0.02074 2.12503 A8 2.02053 0.00014 0.00000 0.00834 0.00958 2.03011 A9 2.11689 0.00031 0.00000 0.00992 0.01116 2.12805 A10 2.16422 0.00006 0.00000 0.00168 -0.00164 2.16258 A11 2.11279 -0.00009 0.00000 -0.00236 -0.00079 2.11200 A12 2.00613 0.00004 0.00000 0.00086 0.00244 2.00856 A13 1.89702 -0.00010 0.00000 0.00183 0.00337 1.90039 A14 1.88820 0.00005 0.00000 -0.00035 0.00063 1.88883 A15 2.00392 0.00047 0.00000 0.01183 0.00779 2.01171 A16 1.86045 0.00016 0.00000 -0.00291 -0.00344 1.85702 A17 1.91290 -0.00037 0.00000 -0.00671 -0.00577 1.90713 A18 1.89595 -0.00022 0.00000 -0.00464 -0.00337 1.89258 A19 1.90791 0.00021 0.00000 0.00199 0.00218 1.91009 A20 1.89555 0.00014 0.00000 0.00450 0.00581 1.90136 A21 1.98226 -0.00018 0.00000 -0.00415 -0.00671 1.97555 A22 1.86921 -0.00003 0.00000 0.00289 0.00249 1.87170 A23 1.90967 -0.00012 0.00000 -0.00252 -0.00156 1.90812 A24 1.89582 -0.00002 0.00000 -0.00227 -0.00170 1.89412 A25 2.00118 0.00023 0.00000 0.00592 0.00289 2.00406 A26 1.90853 -0.00018 0.00000 -0.00016 0.00021 1.90874 A27 1.89096 -0.00015 0.00000 0.00233 0.00378 1.89474 A28 1.90621 -0.00009 0.00000 -0.00605 -0.00486 1.90135 A29 1.88853 0.00003 0.00000 -0.00284 -0.00223 1.88630 A30 1.86344 0.00016 0.00000 0.00054 0.00008 1.86352 D1 2.48925 0.00004 0.00000 0.12014 0.11946 2.60871 D2 -0.65096 -0.00014 0.00000 0.11741 0.11688 -0.53408 D3 -1.75771 -0.00010 0.00000 0.12627 0.12609 -1.63162 D4 1.38527 -0.00028 0.00000 0.12355 0.12351 1.50878 D5 0.36624 0.00006 0.00000 0.11835 0.11744 0.48368 D6 -2.77397 -0.00013 0.00000 0.11563 0.11486 -2.65911 D7 1.37363 -0.00035 0.00000 -0.11270 -0.11303 1.26060 D8 -2.87565 -0.00019 0.00000 -0.10563 -0.10555 -2.98121 D9 -0.76438 -0.00023 0.00000 -0.10803 -0.10800 -0.87237 D10 -0.75306 -0.00025 0.00000 -0.11243 -0.11263 -0.86570 D11 1.28084 -0.00008 0.00000 -0.10537 -0.10515 1.17569 D12 -2.89107 -0.00012 0.00000 -0.10777 -0.10760 -2.99867 D13 -2.79250 -0.00041 0.00000 -0.12327 -0.12393 -2.91643 D14 -0.75860 -0.00025 0.00000 -0.11620 -0.11645 -0.87505 D15 1.35268 -0.00029 0.00000 -0.11860 -0.11890 1.23378 D16 0.00209 0.00007 0.00000 0.01288 0.01227 0.01436 D17 -3.12871 -0.00021 0.00000 -0.00845 -0.00882 -3.13752 D18 -3.14097 0.00026 0.00000 0.01575 0.01500 -3.12597 D19 0.01142 -0.00002 0.00000 -0.00558 -0.00609 0.00533 D20 -2.11073 0.00008 0.00000 -0.15605 -0.15580 -2.26653 D21 2.15880 -0.00008 0.00000 -0.15339 -0.15384 2.00496 D22 0.03838 -0.00015 0.00000 -0.15506 -0.15520 -0.11682 D23 1.02066 0.00035 0.00000 -0.13591 -0.13586 0.88480 D24 -0.99299 0.00018 0.00000 -0.13326 -0.13390 -1.12690 D25 -3.11341 0.00012 0.00000 -0.13493 -0.13526 3.03451 D26 -0.45166 -0.00027 0.00000 0.15573 0.15547 -0.29619 D27 1.69565 -0.00036 0.00000 0.15191 0.15133 1.84697 D28 -2.56274 -0.00035 0.00000 0.15375 0.15363 -2.40911 D29 1.68894 -0.00035 0.00000 0.16143 0.16101 1.84995 D30 -2.44695 -0.00044 0.00000 0.15760 0.15687 -2.29008 D31 -0.42214 -0.00043 0.00000 0.15944 0.15917 -0.26298 D32 -2.56784 -0.00048 0.00000 0.15166 0.15191 -2.41593 D33 -0.42054 -0.00058 0.00000 0.14783 0.14776 -0.27278 D34 1.60426 -0.00057 0.00000 0.14968 0.15007 1.75433 D35 0.82302 0.00043 0.00000 -0.03139 -0.03260 0.79043 D36 -1.32552 0.00057 0.00000 -0.03073 -0.03117 -1.35669 D37 2.93544 0.00041 0.00000 -0.02658 -0.02748 2.90797 D38 -1.31401 0.00037 0.00000 -0.02921 -0.02964 -1.34364 D39 2.82063 0.00052 0.00000 -0.02855 -0.02821 2.79242 D40 0.79841 0.00036 0.00000 -0.02440 -0.02452 0.77390 D41 2.93415 0.00048 0.00000 -0.03000 -0.03080 2.90335 D42 0.78560 0.00062 0.00000 -0.02933 -0.02937 0.75623 D43 -1.23661 0.00046 0.00000 -0.02518 -0.02568 -1.26229 Item Value Threshold Converged? Maximum Force 0.003996 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.292367 0.001800 NO RMS Displacement 0.087304 0.001200 NO Predicted change in Energy= 3.694866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088678 1.456823 -0.194868 2 6 0 1.205898 0.831986 0.140768 3 6 0 1.342517 -0.493269 0.238740 4 6 0 0.236810 -1.460420 0.008393 5 1 0 -0.160141 2.465193 0.289316 6 1 0 -0.136618 1.617559 -1.305815 7 1 0 2.050493 1.517560 0.304230 8 1 0 2.315257 -0.947076 0.494113 9 1 0 0.192823 -2.177133 0.875915 10 1 0 0.491020 -2.076453 -0.900801 11 6 0 -1.252448 0.595771 0.247599 12 1 0 -1.338998 0.630870 1.364694 13 1 0 -2.200779 1.021632 -0.172763 14 6 0 -1.132497 -0.840969 -0.199261 15 1 0 -1.411109 -0.909444 -1.283750 16 1 0 -1.888741 -1.446792 0.368492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476144 0.000000 3 C 2.457477 1.335876 0.000000 4 C 2.942373 2.492344 1.486953 0.000000 5 H 1.120871 2.134361 3.318590 3.955619 0.000000 6 H 1.123539 2.124166 3.004844 3.367573 1.806511 7 H 2.197463 1.100033 2.132827 3.499333 2.405231 8 H 3.468765 2.126168 1.103349 2.195311 4.220559 9 H 3.798875 3.259074 2.136162 1.126147 4.692534 10 H 3.649442 3.170952 2.128396 1.127277 4.739930 11 C 1.513786 2.471979 2.814238 2.550104 2.165551 12 H 2.162806 2.831067 3.118010 2.948935 2.431230 13 H 2.156583 3.426327 3.875462 3.483567 2.541966 14 C 2.523772 2.895253 2.537407 1.517182 3.480645 15 H 2.921251 3.451168 3.173898 2.165374 3.927803 16 H 3.462453 3.849868 3.371509 2.155881 4.277611 6 7 8 9 10 6 H 0.000000 7 H 2.717665 0.000000 8 H 3.978541 2.486078 0.000000 9 H 4.389552 4.174748 2.482648 0.000000 10 H 3.768778 4.098900 2.559125 1.804377 0.000000 11 C 2.168461 3.429625 3.894826 3.189450 3.391059 12 H 3.090452 3.660527 4.074483 3.235779 3.976309 13 H 2.428929 4.306598 4.971430 4.130515 4.168207 14 C 2.874125 3.993443 3.518385 2.167443 2.157402 15 H 2.830293 4.516051 4.128924 2.973850 2.264211 16 H 3.906852 4.930424 4.235458 2.263578 2.769628 11 12 13 14 15 11 C 0.000000 12 H 1.120993 0.000000 13 H 1.121335 1.805307 0.000000 14 C 1.509402 2.157524 2.147373 0.000000 15 H 2.153109 3.064641 2.363668 1.121798 0.000000 16 H 2.142790 2.368822 2.546260 1.123063 1.801882 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 -1.442479 -0.193178 -0.219080 2 6 0 -0.902598 1.160222 0.017221 3 6 0 0.410875 1.387995 0.103663 4 6 0 1.447305 0.331907 -0.043035 5 1 0 -2.446260 -0.291948 0.269816 6 1 0 -1.595248 -0.335051 -1.323106 7 1 0 -1.641147 1.969360 0.116786 8 1 0 0.800866 2.404175 0.284398 9 1 0 2.161773 0.399330 0.824835 10 1 0 2.049686 0.555429 -0.969280 11 6 0 -0.511024 -1.262974 0.309572 12 1 0 -0.545168 -1.266943 1.430038 13 1 0 -0.873994 -2.265548 -0.037543 14 6 0 0.917020 -1.085845 -0.146071 15 1 0 1.007552 -1.440661 -1.206419 16 1 0 1.567341 -1.756904 0.476853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7631845 4.5903025 2.5617506 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0647961600 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997019 0.004705 0.001209 -0.077002 Ang= 8.85 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) = -0.137967162777E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9994 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 -0.002661495 0.002402829 -0.001346742 2 6 0.003103109 -0.003167217 0.001039661 3 6 -0.001030817 -0.004191870 -0.000623068 4 6 0.003446163 0.000941405 0.000715073 5 1 -0.000993297 0.001071798 0.000433583 6 1 -0.000366791 0.000359067 -0.000831695 7 1 0.000526772 -0.000334297 -0.000121412 8 1 -0.001248758 -0.000006472 -0.000418920 9 1 0.000842364 0.001612600 -0.000306002 10 1 0.000587367 0.000353493 0.001338154 11 6 -0.002263516 0.002227279 0.000728899 12 1 0.000836847 0.000357295 0.000804956 13 1 -0.001104040 0.000901669 0.000504641 14 6 0.000181080 -0.002056986 -0.000245344 15 1 0.000839521 0.000240424 -0.000793569 16 1 -0.000694508 -0.000711017 -0.000878216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004191870 RMS 0.001448016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005858387 RMS 0.001124969 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 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00032 0.00151 0.01210 0.01605 0.02054 Eigenvalues --- 0.03036 0.03131 0.04058 0.04342 0.04938 Eigenvalues --- 0.05265 0.05680 0.05835 0.07608 0.08093 Eigenvalues --- 0.08284 0.09089 0.09631 0.10076 0.11973 Eigenvalues --- 0.12582 0.16001 0.16029 0.19704 0.19935 Eigenvalues --- 0.21843 0.27500 0.29477 0.32171 0.32257 Eigenvalues --- 0.32259 0.32344 0.32375 0.32413 0.32506 Eigenvalues --- 0.33563 0.33724 0.33829 0.34111 0.36366 Eigenvalues --- 0.41648 0.55244 Eigenvectors required to have negative eigenvalues: D30 D33 D29 D32 D27 1 -0.25849 -0.25686 -0.25181 -0.25018 -0.24657 D31 D34 D26 D28 D20 1 -0.24655 -0.24492 -0.23989 -0.23464 0.21471 RFO step: Lambda0=1.201793202D-03 Lambda=-4.86786552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09860562 RMS(Int)= 0.00765260 Iteration 2 RMS(Cart)= 0.00809827 RMS(Int)= 0.00138315 Iteration 3 RMS(Cart)= 0.00005803 RMS(Int)= 0.00138183 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78951 0.00586 0.00000 0.02447 0.02527 2.81477 R2 2.11814 0.00121 0.00000 0.00328 0.00328 2.12142 R3 2.12318 0.00089 0.00000 0.00280 0.00280 2.12598 R4 2.86064 0.00083 0.00000 0.00841 0.00925 2.86989 R5 2.52444 0.00030 0.00000 0.00121 0.00130 2.52574 R6 2.07876 0.00018 0.00000 -0.00067 -0.00067 2.07809 R7 2.80993 -0.00522 0.00000 -0.02179 -0.02245 2.78749 R8 2.08503 -0.00120 0.00000 -0.00449 -0.00449 2.08054 R9 2.12811 -0.00129 0.00000 -0.00581 -0.00581 2.12230 R10 2.13024 -0.00114 0.00000 -0.00359 -0.00359 2.12666 R11 2.86706 0.00196 0.00000 0.00750 0.00659 2.87365 R12 2.11837 0.00075 0.00000 0.00301 0.00301 2.12138 R13 2.11902 0.00109 0.00000 0.00395 0.00395 2.12297 R14 2.85236 0.00394 0.00000 0.01717 0.01702 2.86937 R15 2.11989 0.00054 0.00000 0.00277 0.00277 2.12266 R16 2.12228 0.00041 0.00000 0.00206 0.00206 2.12434 A1 1.91612 0.00126 0.00000 0.01769 0.01839 1.93451 A2 1.89949 0.00024 0.00000 0.00942 0.00926 1.90874 A3 1.94657 -0.00110 0.00000 -0.02199 -0.02323 1.92334 A4 1.87099 -0.00020 0.00000 0.00089 0.00060 1.87159 A5 1.91393 -0.00047 0.00000 -0.00345 -0.00274 1.91119 A6 1.91515 0.00032 0.00000 -0.00154 -0.00142 1.91373 A7 2.12503 0.00085 0.00000 -0.00927 -0.01237 2.11265 A8 2.03011 0.00015 0.00000 0.01125 0.01270 2.04281 A9 2.12805 -0.00100 0.00000 -0.00195 -0.00051 2.12754 A10 2.16258 -0.00002 0.00000 -0.00739 -0.01184 2.15075 A11 2.11200 0.00058 0.00000 0.00918 0.01138 2.12338 A12 2.00856 -0.00056 0.00000 -0.00188 0.00032 2.00888 A13 1.90039 -0.00095 0.00000 -0.00261 -0.00093 1.89946 A14 1.88883 -0.00113 0.00000 -0.02176 -0.01963 1.86919 A15 2.01171 0.00126 0.00000 0.01138 0.00512 2.01684 A16 1.85702 0.00017 0.00000 -0.00078 -0.00165 1.85536 A17 1.90713 0.00014 0.00000 0.00678 0.00874 1.91587 A18 1.89258 0.00043 0.00000 0.00588 0.00738 1.89996 A19 1.91009 0.00024 0.00000 -0.01265 -0.01171 1.89838 A20 1.90136 0.00007 0.00000 0.00528 0.00618 1.90754 A21 1.97555 -0.00155 0.00000 -0.00821 -0.01138 1.96418 A22 1.87170 -0.00032 0.00000 0.00004 -0.00045 1.87125 A23 1.90812 0.00030 0.00000 0.00041 0.00076 1.90888 A24 1.89412 0.00132 0.00000 0.01580 0.01714 1.91126 A25 2.00406 0.00030 0.00000 0.01784 0.01222 2.01628 A26 1.90874 -0.00026 0.00000 -0.01166 -0.00992 1.89883 A27 1.89474 -0.00028 0.00000 -0.00001 0.00150 1.89624 A28 1.90135 0.00013 0.00000 -0.00064 0.00089 1.90225 A29 1.88630 0.00012 0.00000 -0.00129 0.00055 1.88684 A30 1.86352 -0.00003 0.00000 -0.00569 -0.00654 1.85698 D1 2.60871 -0.00023 0.00000 0.08926 0.08896 2.69767 D2 -0.53408 -0.00032 0.00000 0.11005 0.10982 -0.42425 D3 -1.63162 0.00038 0.00000 0.10580 0.10595 -1.52566 D4 1.50878 0.00029 0.00000 0.12659 0.12682 1.63560 D5 0.48368 0.00024 0.00000 0.09615 0.09554 0.57922 D6 -2.65911 0.00015 0.00000 0.11693 0.11640 -2.54270 D7 1.26060 0.00035 0.00000 -0.07215 -0.07171 1.18888 D8 -2.98121 0.00015 0.00000 -0.07623 -0.07537 -3.05657 D9 -0.87237 0.00085 0.00000 -0.05782 -0.05676 -0.92913 D10 -0.86570 -0.00018 0.00000 -0.07752 -0.07770 -0.94339 D11 1.17569 -0.00039 0.00000 -0.08160 -0.08135 1.09433 D12 -2.99867 0.00032 0.00000 -0.06319 -0.06274 -3.06141 D13 -2.91643 0.00015 0.00000 -0.07565 -0.07598 -2.99241 D14 -0.87505 -0.00005 0.00000 -0.07974 -0.07963 -0.95468 D15 1.23378 0.00065 0.00000 -0.06133 -0.06102 1.17276 D16 0.01436 0.00023 0.00000 0.03561 0.03505 0.04941 D17 -3.13752 0.00012 0.00000 0.02429 0.02420 -3.11332 D18 -3.12597 0.00033 0.00000 0.01365 0.01315 -3.11282 D19 0.00533 0.00022 0.00000 0.00233 0.00230 0.00763 D20 -2.26653 -0.00033 0.00000 -0.21104 -0.20998 -2.47651 D21 2.00496 0.00058 0.00000 -0.19714 -0.19728 1.80768 D22 -0.11682 0.00001 0.00000 -0.19600 -0.19544 -0.31226 D23 0.88480 -0.00022 0.00000 -0.20039 -0.19985 0.68495 D24 -1.12690 0.00068 0.00000 -0.18649 -0.18714 -1.31404 D25 3.03451 0.00012 0.00000 -0.18535 -0.18531 2.84921 D26 -0.29619 -0.00041 0.00000 0.21043 0.21089 -0.08530 D27 1.84697 -0.00022 0.00000 0.21331 0.21304 2.06001 D28 -2.40911 -0.00055 0.00000 0.20014 0.20073 -2.20838 D29 1.84995 -0.00065 0.00000 0.22056 0.22042 2.07036 D30 -2.29008 -0.00046 0.00000 0.22343 0.22257 -2.06751 D31 -0.26298 -0.00079 0.00000 0.21027 0.21026 -0.05272 D32 -2.41593 -0.00013 0.00000 0.22649 0.22732 -2.18861 D33 -0.27278 0.00006 0.00000 0.22937 0.22948 -0.04330 D34 1.75433 -0.00027 0.00000 0.21620 0.21717 1.97149 D35 0.79043 0.00031 0.00000 -0.09390 -0.09407 0.69635 D36 -1.35669 0.00033 0.00000 -0.09078 -0.09045 -1.44714 D37 2.90797 0.00023 0.00000 -0.08303 -0.08349 2.82447 D38 -1.34364 0.00084 0.00000 -0.07231 -0.07202 -1.41566 D39 2.79242 0.00086 0.00000 -0.06920 -0.06839 2.72403 D40 0.77390 0.00076 0.00000 -0.06144 -0.06144 0.71246 D41 2.90335 0.00032 0.00000 -0.08145 -0.08166 2.82169 D42 0.75623 0.00034 0.00000 -0.07833 -0.07804 0.67819 D43 -1.26229 0.00024 0.00000 -0.07058 -0.07108 -1.33338 Item Value Threshold Converged? Maximum Force 0.005858 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.364521 0.001800 NO RMS Displacement 0.102154 0.001200 NO Predicted change in Energy= 8.630656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079850 1.444340 -0.246059 2 6 0 1.203886 0.825672 0.187443 3 6 0 1.328103 -0.500748 0.295063 4 6 0 0.250624 -1.444700 -0.056846 5 1 0 -0.169592 2.493096 0.144198 6 1 0 -0.104910 1.503361 -1.369249 7 1 0 2.030875 1.508409 0.430851 8 1 0 2.263827 -0.967468 0.639650 9 1 0 0.252923 -2.289618 0.683018 10 1 0 0.518148 -1.895886 -1.052505 11 6 0 -1.253764 0.617257 0.248155 12 1 0 -1.306367 0.697038 1.366666 13 1 0 -2.208212 1.045867 -0.161001 14 6 0 -1.143598 -0.844452 -0.147861 15 1 0 -1.523089 -0.968301 -1.197796 16 1 0 -1.834197 -1.438029 0.511273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489514 0.000000 3 C 2.461404 1.336563 0.000000 4 C 2.914030 2.474464 1.475075 0.000000 5 H 1.122606 2.160698 3.350963 3.965254 0.000000 6 H 1.125019 2.143712 2.973199 3.246517 1.809498 7 H 2.217537 1.099677 2.132848 3.482527 2.427722 8 H 3.477660 2.131505 1.100976 2.183081 4.259402 9 H 3.862171 3.294686 2.122870 1.123072 4.831481 10 H 3.487846 3.068320 2.101993 1.125377 4.600897 11 C 1.518680 2.467218 2.813924 2.570579 2.169103 12 H 2.159556 2.776415 3.086009 3.006268 2.452042 13 H 2.167012 3.436905 3.886584 3.501378 2.518649 14 C 2.525821 2.900417 2.534485 1.520670 3.489013 15 H 2.968094 3.545930 3.252157 2.162125 3.951477 16 H 3.458227 3.802520 3.305356 2.160852 4.284787 6 7 8 9 10 6 H 0.000000 7 H 2.793200 0.000000 8 H 3.968827 2.495562 0.000000 9 H 4.327417 4.201157 2.407010 0.000000 10 H 3.470362 4.009727 2.602450 1.799280 0.000000 11 C 2.172796 3.408282 3.877894 3.302898 3.338754 12 H 3.094978 3.559671 4.005673 3.437858 3.988044 13 H 2.468410 4.305125 4.969275 4.230250 4.108739 14 C 2.843042 3.993512 3.499407 2.174658 2.164554 15 H 2.854775 4.627877 4.209150 2.904748 2.246814 16 H 3.895969 4.860736 4.126949 2.260701 2.861567 11 12 13 14 15 11 C 0.000000 12 H 1.122585 0.000000 13 H 1.123427 1.807974 0.000000 14 C 1.518406 2.167135 2.169535 0.000000 15 H 2.162707 3.065417 2.366688 1.123261 0.000000 16 H 2.151821 2.359833 2.600303 1.124153 1.799542 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 -1.440838 -0.046695 -0.275975 2 6 0 -0.774981 1.246868 0.043371 3 6 0 0.555325 1.331787 0.140714 4 6 0 1.458732 0.193939 -0.114244 5 1 0 -2.491222 -0.063586 0.119817 6 1 0 -1.503417 -0.168310 -1.392650 7 1 0 -1.426690 2.116326 0.212504 8 1 0 1.056500 2.276618 0.401994 9 1 0 2.304946 0.230613 0.623230 10 1 0 1.916940 0.356259 -1.129218 11 6 0 -0.655696 -1.201856 0.320299 12 1 0 -0.734655 -1.152920 1.439034 13 1 0 -1.119619 -2.172391 -0.003620 14 6 0 0.808095 -1.180147 -0.082694 15 1 0 0.915585 -1.654785 -1.095058 16 1 0 1.377810 -1.831194 0.635138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7328951 4.5985861 2.5747582 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0338498736 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998697 0.003752 0.001575 0.050867 Ang= 5.85 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) = -0.125587723729E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9994 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 0.002050454 -0.002511753 0.000892344 2 6 -0.003893769 0.002872028 -0.000313530 3 6 0.002956453 0.004003428 0.001043386 4 6 -0.003372200 -0.002017633 -0.000910844 5 1 0.000907013 -0.001255172 0.000070991 6 1 0.000470019 0.000008800 0.001073129 7 1 -0.000604946 0.000173561 -0.000670282 8 1 0.000930243 0.000536786 -0.000317580 9 1 -0.001150956 -0.000110188 0.000863440 10 1 -0.000629326 -0.001222125 -0.000875236 11 6 0.001851252 -0.001357270 -0.001053336 12 1 0.000118149 -0.000307757 -0.000433119 13 1 0.001165323 -0.001276234 0.000409677 14 6 -0.001710586 0.001111187 0.000714535 15 1 0.000756382 0.000944778 0.000157288 16 1 0.000156494 0.000407562 -0.000650863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003428 RMS 0.001473128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005909060 RMS 0.001138428 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00064 0.00154 0.01217 0.01611 0.02060 Eigenvalues --- 0.03019 0.03128 0.04002 0.04453 0.04940 Eigenvalues --- 0.05287 0.05656 0.05943 0.07593 0.08008 Eigenvalues --- 0.08364 0.08898 0.09718 0.10102 0.11891 Eigenvalues --- 0.12621 0.15997 0.16033 0.19766 0.20133 Eigenvalues --- 0.21806 0.27237 0.29462 0.32172 0.32251 Eigenvalues --- 0.32259 0.32344 0.32381 0.32411 0.32510 Eigenvalues --- 0.33538 0.33722 0.33802 0.34023 0.36191 Eigenvalues --- 0.41607 0.55163 Eigenvectors required to have negative eigenvalues: D30 D29 D31 D33 D32 1 0.25354 0.25323 0.25242 0.25061 0.25030 D34 D27 D26 D28 D21 1 0.24949 0.24304 0.24274 0.24192 -0.20484 RFO step: Lambda0=8.641972453D-04 Lambda=-3.94431635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08353171 RMS(Int)= 0.00381353 Iteration 2 RMS(Cart)= 0.00471612 RMS(Int)= 0.00098462 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00098461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 -0.00591 0.00000 -0.02088 -0.01997 2.79481 R2 2.12142 -0.00122 0.00000 -0.00520 -0.00520 2.11622 R3 2.12598 -0.00108 0.00000 -0.00465 -0.00465 2.12133 R4 2.86989 -0.00149 0.00000 -0.01009 -0.00976 2.86013 R5 2.52574 -0.00046 0.00000 -0.00055 -0.00021 2.52553 R6 2.07809 -0.00050 0.00000 -0.00331 -0.00331 2.07478 R7 2.78749 0.00591 0.00000 0.02309 0.02253 2.81002 R8 2.08054 0.00046 0.00000 0.00110 0.00110 2.08165 R9 2.12230 0.00065 0.00000 0.00132 0.00132 2.12362 R10 2.12666 0.00111 0.00000 0.00586 0.00586 2.13252 R11 2.87365 -0.00120 0.00000 0.00038 -0.00043 2.87322 R12 2.12138 -0.00046 0.00000 -0.00043 -0.00043 2.12095 R13 2.12297 -0.00163 0.00000 -0.00706 -0.00706 2.11590 R14 2.86937 -0.00330 0.00000 -0.01271 -0.01287 2.85650 R15 2.12266 -0.00051 0.00000 -0.00148 -0.00148 2.12117 R16 2.12434 -0.00069 0.00000 -0.00277 -0.00277 2.12157 A1 1.93451 -0.00138 0.00000 -0.00713 -0.00663 1.92788 A2 1.90874 -0.00012 0.00000 -0.00159 -0.00124 1.90750 A3 1.92334 0.00110 0.00000 -0.00757 -0.00890 1.91444 A4 1.87159 0.00025 0.00000 0.00446 0.00423 1.87582 A5 1.91119 0.00042 0.00000 0.00694 0.00746 1.91865 A6 1.91373 -0.00029 0.00000 0.00535 0.00548 1.91921 A7 2.11265 -0.00012 0.00000 -0.01897 -0.02067 2.09199 A8 2.04281 -0.00059 0.00000 0.00521 0.00602 2.04884 A9 2.12754 0.00072 0.00000 0.01399 0.01480 2.14234 A10 2.15075 -0.00060 0.00000 -0.01380 -0.01693 2.13382 A11 2.12338 -0.00056 0.00000 -0.00050 0.00101 2.12439 A12 2.00888 0.00116 0.00000 0.01403 0.01555 2.02443 A13 1.89946 0.00109 0.00000 0.01613 0.01777 1.91723 A14 1.86919 0.00095 0.00000 0.00514 0.00616 1.87536 A15 2.01684 -0.00115 0.00000 -0.00649 -0.01089 2.00594 A16 1.85536 0.00002 0.00000 0.00032 -0.00033 1.85503 A17 1.91587 -0.00045 0.00000 -0.00984 -0.00844 1.90744 A18 1.89996 -0.00035 0.00000 -0.00447 -0.00339 1.89657 A19 1.89838 -0.00040 0.00000 0.00063 0.00090 1.89929 A20 1.90754 -0.00003 0.00000 0.00169 0.00274 1.91028 A21 1.96418 0.00153 0.00000 0.00986 0.00770 1.97188 A22 1.87125 0.00036 0.00000 0.00182 0.00146 1.87271 A23 1.90888 -0.00021 0.00000 -0.00432 -0.00378 1.90510 A24 1.91126 -0.00129 0.00000 -0.00995 -0.00925 1.90201 A25 2.01628 -0.00055 0.00000 -0.00163 -0.00571 2.01058 A26 1.89883 0.00008 0.00000 -0.00069 0.00017 1.89899 A27 1.89624 0.00048 0.00000 0.00485 0.00641 1.90264 A28 1.90225 -0.00004 0.00000 -0.00153 -0.00001 1.90223 A29 1.88684 -0.00004 0.00000 -0.00405 -0.00310 1.88374 A30 1.85698 0.00012 0.00000 0.00353 0.00292 1.85991 D1 2.69767 -0.00008 0.00000 0.07888 0.07860 2.77627 D2 -0.42425 -0.00005 0.00000 0.06554 0.06540 -0.35886 D3 -1.52566 -0.00069 0.00000 0.07908 0.07905 -1.44661 D4 1.63560 -0.00065 0.00000 0.06574 0.06585 1.70144 D5 0.57922 -0.00043 0.00000 0.07994 0.07949 0.65871 D6 -2.54270 -0.00039 0.00000 0.06660 0.06628 -2.47642 D7 1.18888 -0.00053 0.00000 -0.04169 -0.04176 1.14712 D8 -3.05657 -0.00035 0.00000 -0.03822 -0.03797 -3.09454 D9 -0.92913 -0.00099 0.00000 -0.04308 -0.04265 -0.97177 D10 -0.94339 0.00020 0.00000 -0.03244 -0.03259 -0.97598 D11 1.09433 0.00039 0.00000 -0.02896 -0.02879 1.06554 D12 -3.06141 -0.00026 0.00000 -0.03382 -0.03347 -3.09488 D13 -2.99241 -0.00017 0.00000 -0.04503 -0.04544 -3.03785 D14 -0.95468 0.00002 0.00000 -0.04155 -0.04165 -0.99633 D15 1.17276 -0.00063 0.00000 -0.04641 -0.04633 1.12644 D16 0.04941 -0.00014 0.00000 0.01088 0.01065 0.06006 D17 -3.11332 -0.00002 0.00000 -0.00531 -0.00529 -3.11861 D18 -3.11282 -0.00019 0.00000 0.02475 0.02446 -3.08836 D19 0.00763 -0.00007 0.00000 0.00856 0.00852 0.01616 D20 -2.47651 0.00096 0.00000 -0.14476 -0.14427 -2.62078 D21 1.80768 -0.00009 0.00000 -0.15574 -0.15614 1.65155 D22 -0.31226 0.00041 0.00000 -0.14960 -0.14926 -0.46152 D23 0.68495 0.00087 0.00000 -0.12941 -0.12905 0.55590 D24 -1.31404 -0.00018 0.00000 -0.14039 -0.14092 -1.45496 D25 2.84921 0.00031 0.00000 -0.13425 -0.13405 2.71516 D26 -0.08530 -0.00022 0.00000 0.18518 0.18462 0.09932 D27 2.06001 -0.00061 0.00000 0.18146 0.18068 2.24069 D28 -2.20838 -0.00017 0.00000 0.18787 0.18771 -2.02067 D29 2.07036 0.00001 0.00000 0.19390 0.19341 2.26378 D30 -2.06751 -0.00037 0.00000 0.19018 0.18947 -1.87804 D31 -0.05272 0.00007 0.00000 0.19659 0.19650 0.14378 D32 -2.18861 -0.00041 0.00000 0.18629 0.18650 -2.00211 D33 -0.04330 -0.00080 0.00000 0.18256 0.18256 0.13926 D34 1.97149 -0.00036 0.00000 0.18898 0.18959 2.16108 D35 0.69635 -0.00007 0.00000 -0.09926 -0.10009 0.59627 D36 -1.44714 0.00026 0.00000 -0.09598 -0.09623 -1.54337 D37 2.82447 0.00016 0.00000 -0.09717 -0.09801 2.72646 D38 -1.41566 -0.00042 0.00000 -0.10355 -0.10368 -1.51934 D39 2.72403 -0.00010 0.00000 -0.10026 -0.09982 2.62421 D40 0.71246 -0.00020 0.00000 -0.10146 -0.10160 0.61085 D41 2.82169 0.00001 0.00000 -0.09750 -0.09800 2.72369 D42 0.67819 0.00034 0.00000 -0.09421 -0.09414 0.58406 D43 -1.33338 0.00024 0.00000 -0.09541 -0.09592 -1.42930 Item Value Threshold Converged? Maximum Force 0.005909 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.330169 0.001800 NO RMS Displacement 0.084017 0.001200 NO Predicted change in Energy= 5.017044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062479 1.417968 -0.274848 2 6 0 1.195764 0.832069 0.235873 3 6 0 1.318137 -0.494748 0.339240 4 6 0 0.252584 -1.427759 -0.113810 5 1 0 -0.155224 2.486778 0.046267 6 1 0 -0.049761 1.403063 -1.397237 7 1 0 1.996450 1.526466 0.522507 8 1 0 2.233173 -0.962826 0.735532 9 1 0 0.274806 -2.363358 0.508300 10 1 0 0.504161 -1.742573 -1.167882 11 6 0 -1.241781 0.620628 0.239178 12 1 0 -1.299778 0.737725 1.353906 13 1 0 -2.188704 1.037324 -0.189078 14 6 0 -1.153550 -0.849506 -0.101166 15 1 0 -1.624235 -1.020758 -1.105695 16 1 0 -1.774755 -1.414655 0.643912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478949 0.000000 3 C 2.437557 1.336451 0.000000 4 C 2.867640 2.473598 1.486999 0.000000 5 H 1.119854 2.144571 3.338581 3.938976 0.000000 6 H 1.122560 2.131764 2.913449 3.122844 1.808110 7 H 2.210596 1.097927 2.139860 3.489042 2.403894 8 H 3.458188 2.132492 1.101560 2.204603 4.251976 9 H 3.876275 3.336635 2.146818 1.123770 4.891035 10 H 3.332808 3.012910 2.119208 1.128480 4.449310 11 C 1.513515 2.446701 2.794146 2.560003 2.168027 12 H 2.155569 2.736171 3.066271 3.041930 2.465586 13 H 2.161731 3.417212 3.863198 3.470185 2.508256 14 C 2.522309 2.908705 2.535556 1.520443 3.485569 15 H 3.012768 3.631138 3.319951 2.161466 3.973389 16 H 3.435078 3.746765 3.241147 2.164352 4.266291 6 7 8 9 10 6 H 0.000000 7 H 2.808492 0.000000 8 H 3.918919 2.509580 0.000000 9 H 4.233479 4.253821 2.418331 0.000000 10 H 3.202259 3.971267 2.687093 1.802100 0.000000 11 C 2.170477 3.374457 3.850843 3.358069 3.257737 12 H 3.094189 3.489765 3.969383 3.579257 3.970578 13 H 2.483644 4.273304 4.940496 4.256742 3.992168 14 C 2.823512 3.994585 3.490386 2.168731 2.164129 15 H 2.904974 4.716858 4.274701 2.830885 2.248322 16 H 3.883482 4.784028 4.034356 2.262549 2.929776 11 12 13 14 15 11 C 0.000000 12 H 1.122360 0.000000 13 H 1.119689 1.805754 0.000000 14 C 1.511593 2.158221 2.153927 0.000000 15 H 2.156178 3.040916 2.322609 1.122476 0.000000 16 H 2.142486 2.315693 2.622484 1.122689 1.799705 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 -1.369189 -0.349700 -0.315767 2 6 0 -1.038265 1.038736 0.071562 3 6 0 0.240226 1.415697 0.168836 4 6 0 1.364555 0.504422 -0.172676 5 1 0 -2.409488 -0.608946 0.007716 6 1 0 -1.330984 -0.441933 -1.433879 7 1 0 -1.875299 1.719590 0.274677 8 1 0 0.521567 2.435625 0.475476 9 1 0 2.265255 0.760166 0.448770 10 1 0 1.651617 0.708207 -1.244839 11 6 0 -0.379425 -1.304917 0.315625 12 1 0 -0.509472 -1.276748 1.430070 13 1 0 -0.603645 -2.349503 -0.019439 14 6 0 1.056433 -0.977091 -0.024601 15 1 0 1.334997 -1.501551 -0.977122 16 1 0 1.709442 -1.407787 0.780700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7559297 4.6197055 2.6079384 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2910025481 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993765 0.002538 0.002183 -0.111444 Ang= 12.80 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) = -0.116599177080E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168321 0.003517391 -0.000901049 2 6 0.003133874 -0.001726426 0.000213925 3 6 0.000197858 -0.004767550 -0.000629105 4 6 0.002375821 0.000881687 0.000227702 5 1 -0.000683897 0.001004874 0.000210369 6 1 -0.000412561 0.000400519 -0.000942707 7 1 0.000458194 -0.000047638 0.000463172 8 1 -0.000845433 -0.000035913 -0.000656405 9 1 0.000406783 0.001270875 0.000426888 10 1 0.000169562 0.000267645 0.001399764 11 6 -0.002864153 0.001116324 0.000738274 12 1 0.000072069 0.000486023 0.000249862 13 1 -0.001240008 0.000923388 -0.000138354 14 6 0.000090430 -0.002363756 -0.000007990 15 1 0.000492333 -0.000098107 -0.000426543 16 1 -0.000182550 -0.000829336 -0.000227803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004767550 RMS 0.001329805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005690584 RMS 0.001060789 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00128 0.00188 0.01220 0.01622 0.02065 Eigenvalues --- 0.03037 0.03164 0.03987 0.04552 0.04944 Eigenvalues --- 0.05293 0.05718 0.05970 0.07617 0.08015 Eigenvalues --- 0.08293 0.08881 0.09616 0.10076 0.11849 Eigenvalues --- 0.12594 0.15995 0.16030 0.19594 0.20246 Eigenvalues --- 0.21811 0.27035 0.29445 0.32171 0.32237 Eigenvalues --- 0.32260 0.32343 0.32378 0.32403 0.32512 Eigenvalues --- 0.33514 0.33718 0.33789 0.33971 0.36017 Eigenvalues --- 0.41580 0.55082 Eigenvectors required to have negative eigenvalues: D33 D32 D30 D34 D29 1 -0.25481 -0.25226 -0.24879 -0.24661 -0.24624 D27 D31 D26 D28 D21 1 -0.24136 -0.24059 -0.23881 -0.23316 0.18543 RFO step: Lambda0=2.309256745D-04 Lambda=-6.50710434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04893478 RMS(Int)= 0.00123280 Iteration 2 RMS(Cart)= 0.00148454 RMS(Int)= 0.00041373 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00041372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79481 0.00569 0.00000 0.02001 0.02006 2.81487 R2 2.11622 0.00108 0.00000 0.00556 0.00556 2.12177 R3 2.12133 0.00093 0.00000 0.00252 0.00252 2.12385 R4 2.86013 0.00277 0.00000 0.01817 0.01794 2.87807 R5 2.52553 0.00197 0.00000 0.00302 0.00326 2.52878 R6 2.07478 0.00042 0.00000 0.00214 0.00214 2.07692 R7 2.81002 -0.00351 0.00000 -0.01753 -0.01735 2.79268 R8 2.08165 -0.00092 0.00000 -0.00333 -0.00333 2.07832 R9 2.12362 -0.00081 0.00000 -0.00434 -0.00434 2.11928 R10 2.13252 -0.00134 0.00000 -0.00409 -0.00409 2.12843 R11 2.87322 0.00136 0.00000 -0.00800 -0.00800 2.86522 R12 2.12095 0.00030 0.00000 0.00183 0.00183 2.12278 R13 2.11590 0.00145 0.00000 0.00573 0.00573 2.12163 R14 2.85650 0.00382 0.00000 0.01352 0.01331 2.86981 R15 2.12117 0.00019 0.00000 0.00139 0.00139 2.12256 R16 2.12157 0.00037 0.00000 0.00238 0.00238 2.12396 A1 1.92788 0.00119 0.00000 0.00134 0.00173 1.92960 A2 1.90750 -0.00012 0.00000 0.00318 0.00365 1.91115 A3 1.91444 -0.00067 0.00000 0.01700 0.01568 1.93012 A4 1.87582 -0.00021 0.00000 -0.00431 -0.00457 1.87125 A5 1.91865 -0.00025 0.00000 -0.01341 -0.01279 1.90586 A6 1.91921 0.00007 0.00000 -0.00426 -0.00429 1.91491 A7 2.09199 0.00048 0.00000 0.01428 0.01366 2.10565 A8 2.04884 0.00020 0.00000 -0.00462 -0.00434 2.04449 A9 2.14234 -0.00068 0.00000 -0.00974 -0.00948 2.13286 A10 2.13382 -0.00025 0.00000 -0.00442 -0.00481 2.12901 A11 2.12439 0.00062 0.00000 0.00532 0.00549 2.12987 A12 2.02443 -0.00036 0.00000 -0.00134 -0.00118 2.02325 A13 1.91723 -0.00107 0.00000 -0.00527 -0.00511 1.91212 A14 1.87536 -0.00084 0.00000 -0.00933 -0.00898 1.86638 A15 2.00594 0.00175 0.00000 0.00668 0.00583 2.01177 A16 1.85503 0.00039 0.00000 0.00369 0.00356 1.85859 A17 1.90744 -0.00018 0.00000 0.00245 0.00290 1.91034 A18 1.89657 -0.00013 0.00000 0.00153 0.00157 1.89814 A19 1.89929 0.00032 0.00000 -0.01227 -0.01182 1.88747 A20 1.91028 0.00003 0.00000 -0.00571 -0.00516 1.90512 A21 1.97188 -0.00124 0.00000 0.01965 0.01767 1.98955 A22 1.87271 -0.00035 0.00000 -0.00443 -0.00479 1.86792 A23 1.90510 -0.00001 0.00000 -0.00337 -0.00264 1.90246 A24 1.90201 0.00129 0.00000 0.00495 0.00543 1.90744 A25 2.01058 0.00038 0.00000 0.01640 0.01496 2.02554 A26 1.89899 -0.00032 0.00000 -0.01199 -0.01170 1.88729 A27 1.90264 -0.00054 0.00000 -0.00513 -0.00466 1.89798 A28 1.90223 0.00015 0.00000 0.00169 0.00209 1.90432 A29 1.88374 0.00028 0.00000 0.00021 0.00073 1.88447 A30 1.85991 0.00004 0.00000 -0.00238 -0.00264 1.85726 D1 2.77627 -0.00019 0.00000 -0.06307 -0.06352 2.71275 D2 -0.35886 -0.00006 0.00000 -0.04996 -0.05010 -0.40896 D3 -1.44661 0.00019 0.00000 -0.06560 -0.06584 -1.51246 D4 1.70144 0.00033 0.00000 -0.05249 -0.05243 1.64902 D5 0.65871 -0.00021 0.00000 -0.05834 -0.05896 0.59974 D6 -2.47642 -0.00008 0.00000 -0.04523 -0.04555 -2.52197 D7 1.14712 0.00084 0.00000 0.10167 0.10145 1.24857 D8 -3.09454 0.00062 0.00000 0.08614 0.08630 -3.00824 D9 -0.97177 0.00145 0.00000 0.10167 0.10163 -0.87014 D10 -0.97598 -0.00004 0.00000 0.09764 0.09752 -0.87846 D11 1.06554 -0.00027 0.00000 0.08211 0.08237 1.14791 D12 -3.09488 0.00056 0.00000 0.09764 0.09770 -2.99718 D13 -3.03785 0.00032 0.00000 0.11362 0.11320 -2.92465 D14 -0.99633 0.00010 0.00000 0.09809 0.09806 -0.89828 D15 1.12644 0.00093 0.00000 0.11362 0.11339 1.23982 D16 0.06006 -0.00005 0.00000 0.03302 0.03296 0.09302 D17 -3.11861 0.00005 0.00000 0.01845 0.01865 -3.09996 D18 -3.08836 -0.00019 0.00000 0.01921 0.01888 -3.06948 D19 0.01616 -0.00009 0.00000 0.00463 0.00457 0.02073 D20 -2.62078 0.00002 0.00000 -0.04717 -0.04677 -2.66755 D21 1.65155 0.00058 0.00000 -0.04371 -0.04350 1.60804 D22 -0.46152 0.00022 0.00000 -0.04316 -0.04268 -0.50420 D23 0.55590 -0.00010 0.00000 -0.03352 -0.03343 0.52247 D24 -1.45496 0.00046 0.00000 -0.03006 -0.03016 -1.48512 D25 2.71516 0.00011 0.00000 -0.02951 -0.02933 2.68583 D26 0.09932 -0.00012 0.00000 0.07879 0.07899 0.17832 D27 2.24069 0.00010 0.00000 0.08327 0.08312 2.32381 D28 -2.02067 -0.00032 0.00000 0.07108 0.07121 -1.94946 D29 2.26378 -0.00039 0.00000 0.07867 0.07884 2.34261 D30 -1.87804 -0.00018 0.00000 0.08315 0.08296 -1.79508 D31 0.14378 -0.00060 0.00000 0.07096 0.07105 0.21483 D32 -2.00211 -0.00010 0.00000 0.08523 0.08553 -1.91659 D33 0.13926 0.00012 0.00000 0.08972 0.08965 0.22891 D34 2.16108 -0.00031 0.00000 0.07752 0.07774 2.23882 D35 0.59627 0.00010 0.00000 -0.10510 -0.10542 0.49084 D36 -1.54337 0.00014 0.00000 -0.10231 -0.10233 -1.64570 D37 2.72646 -0.00013 0.00000 -0.10050 -0.10069 2.62577 D38 -1.51934 0.00053 0.00000 -0.10013 -0.10020 -1.61954 D39 2.62421 0.00056 0.00000 -0.09734 -0.09710 2.52710 D40 0.61085 0.00029 0.00000 -0.09553 -0.09547 0.51539 D41 2.72369 0.00023 0.00000 -0.09572 -0.09602 2.62767 D42 0.58406 0.00026 0.00000 -0.09292 -0.09293 0.49112 D43 -1.42930 -0.00001 0.00000 -0.09111 -0.09130 -1.52059 Item Value Threshold Converged? Maximum Force 0.005691 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.186834 0.001800 NO RMS Displacement 0.048763 0.001200 NO Predicted change in Energy=-2.288152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056266 1.434403 -0.260490 2 6 0 1.208672 0.817540 0.227580 3 6 0 1.321054 -0.511283 0.338539 4 6 0 0.256370 -1.427884 -0.119984 5 1 0 -0.151265 2.488430 0.114570 6 1 0 -0.042154 1.480900 -1.383334 7 1 0 2.024374 1.499602 0.505709 8 1 0 2.230041 -0.988962 0.732391 9 1 0 0.297548 -2.378164 0.474137 10 1 0 0.498415 -1.705570 -1.184359 11 6 0 -1.260520 0.626661 0.205218 12 1 0 -1.381863 0.785339 1.310642 13 1 0 -2.186036 1.027546 -0.287946 14 6 0 -1.149624 -0.862455 -0.071359 15 1 0 -1.653327 -1.093513 -1.048341 16 1 0 -1.730610 -1.406751 0.722027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489564 0.000000 3 C 2.457955 1.338175 0.000000 4 C 2.882737 2.463658 1.477820 0.000000 5 H 1.122794 2.157330 3.349054 3.944451 0.000000 6 H 1.123895 2.144681 2.965127 3.185309 1.808518 7 H 2.218192 1.099060 2.136881 3.476708 2.421606 8 H 3.476451 2.135762 1.099797 2.194214 4.259645 9 H 3.898786 3.332186 2.133354 1.121476 4.900455 10 H 3.319735 2.977268 2.102921 1.126318 4.438348 11 C 1.523010 2.476660 2.824397 2.574464 2.169066 12 H 2.155678 2.808012 3.151503 3.103039 2.417742 13 H 2.168457 3.440046 3.880742 3.467376 2.537024 14 C 2.550835 2.910895 2.528950 1.516211 3.501388 15 H 3.092195 3.670305 3.333072 2.149557 4.054487 16 H 3.441064 3.719049 3.203370 2.158128 4.246853 6 7 8 9 10 6 H 0.000000 7 H 2.799887 0.000000 8 H 3.967289 2.507316 0.000000 9 H 4.296274 4.244996 2.393973 0.000000 10 H 3.238117 3.931667 2.680669 1.800928 0.000000 11 C 2.176613 3.412162 3.882289 3.395418 3.234823 12 H 3.088064 3.572189 4.065510 3.678031 3.995636 13 H 2.449824 4.310484 4.960759 4.283435 3.934433 14 C 2.905010 3.998322 3.476227 2.165467 2.160011 15 H 3.055438 4.760756 4.273463 2.788222 2.241229 16 H 3.952462 4.753270 3.982638 2.262413 2.948246 11 12 13 14 15 11 C 0.000000 12 H 1.123328 0.000000 13 H 1.122720 1.805781 0.000000 14 C 1.518636 2.163119 2.166371 0.000000 15 H 2.164418 3.027967 2.315355 1.123210 0.000000 16 H 2.150078 2.296378 2.674558 1.123950 1.799526 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 -1.423469 -0.164150 -0.295189 2 6 0 -0.884077 1.175047 0.071431 3 6 0 0.435296 1.374905 0.171552 4 6 0 1.414919 0.327194 -0.184249 5 1 0 -2.472306 -0.284870 0.086953 6 1 0 -1.464287 -0.258631 -1.414362 7 1 0 -1.614039 1.972032 0.271191 8 1 0 0.856999 2.343328 0.477944 9 1 0 2.357779 0.479668 0.403522 10 1 0 1.684128 0.483708 -1.266664 11 6 0 -0.549679 -1.269860 0.282267 12 1 0 -0.707344 -1.295588 1.394177 13 1 0 -0.893190 -2.259577 -0.121419 14 6 0 0.932014 -1.098617 -0.003246 15 1 0 1.197580 -1.677745 -0.928278 16 1 0 1.504658 -1.569438 0.841543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7103382 4.6036963 2.5772235 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0015624533 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997877 -0.001692 -0.001964 0.065079 Ang= -7.47 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) = -0.114002293225E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323294 -0.004408423 0.001572606 2 6 -0.004610636 0.001035908 0.000238445 3 6 0.001714466 0.004419411 -0.000954388 4 6 0.000294904 -0.001692462 -0.000497585 5 1 0.000593205 -0.001156138 -0.000106094 6 1 0.000419373 -0.000344294 0.000614831 7 1 -0.000656012 0.000142493 0.000101343 8 1 0.000696620 0.000328366 -0.000199145 9 1 -0.000496607 -0.000845334 0.000920501 10 1 -0.000010548 -0.000900599 -0.000615871 11 6 0.003943573 0.000574374 -0.000566471 12 1 0.000095791 -0.000273126 -0.000423820 13 1 0.000979798 -0.000565002 0.000266379 14 6 -0.002982919 0.002624963 0.000041004 15 1 -0.000213500 0.000731209 0.000012925 16 1 -0.000090802 0.000328655 -0.000404660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610636 RMS 0.001526922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005865638 RMS 0.001094156 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00126 0.00123 0.01268 0.01634 0.02065 Eigenvalues --- 0.03020 0.03103 0.03900 0.04466 0.04927 Eigenvalues --- 0.05269 0.05700 0.05886 0.07783 0.08168 Eigenvalues --- 0.08412 0.09003 0.09706 0.10218 0.11943 Eigenvalues --- 0.12680 0.15986 0.16037 0.19956 0.20593 Eigenvalues --- 0.21826 0.27142 0.29448 0.32172 0.32241 Eigenvalues --- 0.32260 0.32343 0.32383 0.32406 0.32515 Eigenvalues --- 0.33511 0.33718 0.33810 0.34091 0.36305 Eigenvalues --- 0.41609 0.55140 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D31 D32 1 -0.23704 -0.23497 -0.23466 -0.23258 -0.22954 D29 D27 D28 D26 D39 1 -0.22715 -0.22592 -0.22384 -0.21841 0.21317 RFO step: Lambda0=1.060225226D-04 Lambda=-5.79076408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03576694 RMS(Int)= 0.00078774 Iteration 2 RMS(Cart)= 0.00090594 RMS(Int)= 0.00017444 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81487 -0.00587 0.00000 -0.02365 -0.02360 2.79127 R2 2.12177 -0.00117 0.00000 -0.00263 -0.00263 2.11914 R3 2.12385 -0.00062 0.00000 -0.00113 -0.00113 2.12272 R4 2.87807 -0.00447 0.00000 -0.02901 -0.02911 2.84896 R5 2.52878 -0.00223 0.00000 -0.00597 -0.00579 2.52299 R6 2.07692 -0.00037 0.00000 -0.00101 -0.00101 2.07591 R7 2.79268 0.00313 0.00000 0.01106 0.01120 2.80387 R8 2.07832 0.00036 0.00000 0.00093 0.00093 2.07924 R9 2.11928 0.00119 0.00000 0.00349 0.00349 2.12277 R10 2.12843 0.00080 0.00000 0.00276 0.00276 2.13119 R11 2.86522 0.00199 0.00000 0.02086 0.02081 2.88603 R12 2.12278 -0.00047 0.00000 0.00000 0.00000 2.12278 R13 2.12163 -0.00113 0.00000 -0.00255 -0.00255 2.11908 R14 2.86981 -0.00283 0.00000 -0.01123 -0.01141 2.85840 R15 2.12256 -0.00007 0.00000 -0.00082 -0.00082 2.12174 R16 2.12396 -0.00040 0.00000 -0.00161 -0.00161 2.12235 A1 1.92960 -0.00115 0.00000 -0.01858 -0.01831 1.91129 A2 1.91115 -0.00020 0.00000 -0.00383 -0.00404 1.90711 A3 1.93012 0.00119 0.00000 0.01541 0.01500 1.94512 A4 1.87125 0.00032 0.00000 0.00071 0.00060 1.87185 A5 1.90586 -0.00025 0.00000 -0.00317 -0.00306 1.90280 A6 1.91491 0.00007 0.00000 0.00913 0.00927 1.92418 A7 2.10565 0.00049 0.00000 0.00461 0.00421 2.10986 A8 2.04449 -0.00072 0.00000 -0.00671 -0.00663 2.03786 A9 2.13286 0.00024 0.00000 0.00251 0.00259 2.13546 A10 2.12901 -0.00028 0.00000 0.00106 0.00065 2.12966 A11 2.12987 -0.00041 0.00000 -0.00525 -0.00527 2.12460 A12 2.02325 0.00071 0.00000 0.00556 0.00554 2.02879 A13 1.91212 0.00094 0.00000 0.00883 0.00902 1.92114 A14 1.86638 0.00063 0.00000 0.00461 0.00462 1.87100 A15 2.01177 -0.00171 0.00000 -0.00712 -0.00751 2.00426 A16 1.85859 -0.00025 0.00000 -0.00060 -0.00068 1.85790 A17 1.91034 0.00032 0.00000 -0.00406 -0.00400 1.90634 A18 1.89814 0.00017 0.00000 -0.00111 -0.00093 1.89721 A19 1.88747 -0.00045 0.00000 0.00680 0.00684 1.89430 A20 1.90512 -0.00016 0.00000 -0.00775 -0.00752 1.89760 A21 1.98955 0.00121 0.00000 0.01772 0.01719 2.00674 A22 1.86792 0.00029 0.00000 -0.00261 -0.00269 1.86523 A23 1.90246 -0.00002 0.00000 0.00009 -0.00010 1.90236 A24 1.90744 -0.00091 0.00000 -0.01515 -0.01482 1.89262 A25 2.02554 -0.00091 0.00000 0.00288 0.00216 2.02770 A26 1.88729 0.00049 0.00000 0.00726 0.00746 1.89476 A27 1.89798 0.00069 0.00000 -0.00214 -0.00194 1.89605 A28 1.90432 -0.00005 0.00000 -0.00065 -0.00038 1.90394 A29 1.88447 -0.00004 0.00000 -0.00713 -0.00701 1.87746 A30 1.85726 -0.00012 0.00000 -0.00052 -0.00062 1.85664 D1 2.71275 0.00026 0.00000 0.01115 0.01116 2.72391 D2 -0.40896 0.00020 0.00000 -0.01191 -0.01195 -0.42091 D3 -1.51246 -0.00017 0.00000 -0.00147 -0.00127 -1.51373 D4 1.64902 -0.00023 0.00000 -0.02452 -0.02438 1.62464 D5 0.59974 0.00055 0.00000 0.01724 0.01738 0.61712 D6 -2.52197 0.00049 0.00000 -0.00581 -0.00573 -2.52770 D7 1.24857 -0.00067 0.00000 0.05652 0.05664 1.30521 D8 -3.00824 -0.00065 0.00000 0.05300 0.05314 -2.95510 D9 -0.87014 -0.00112 0.00000 0.03988 0.04012 -0.83003 D10 -0.87846 0.00016 0.00000 0.07186 0.07191 -0.80655 D11 1.14791 0.00018 0.00000 0.06834 0.06841 1.21632 D12 -2.99718 -0.00029 0.00000 0.05522 0.05539 -2.94179 D13 -2.92465 -0.00012 0.00000 0.06759 0.06763 -2.85701 D14 -0.89828 -0.00010 0.00000 0.06407 0.06413 -0.83414 D15 1.23982 -0.00056 0.00000 0.05095 0.05111 1.29093 D16 0.09302 -0.00029 0.00000 -0.04814 -0.04813 0.04489 D17 -3.09996 0.00005 0.00000 -0.01487 -0.01506 -3.11502 D18 -3.06948 -0.00024 0.00000 -0.02400 -0.02381 -3.09329 D19 0.02073 0.00010 0.00000 0.00927 0.00926 0.02999 D20 -2.66755 0.00082 0.00000 0.03000 0.02998 -2.63757 D21 1.60804 0.00031 0.00000 0.02381 0.02369 1.63173 D22 -0.50420 0.00072 0.00000 0.02640 0.02630 -0.47790 D23 0.52247 0.00053 0.00000 -0.00107 -0.00108 0.52139 D24 -1.48512 0.00002 0.00000 -0.00725 -0.00737 -1.49249 D25 2.68583 0.00044 0.00000 -0.00467 -0.00476 2.68106 D26 0.17832 -0.00034 0.00000 0.03632 0.03611 0.21443 D27 2.32381 -0.00066 0.00000 0.04326 0.04314 2.36694 D28 -1.94946 -0.00018 0.00000 0.04537 0.04534 -1.90413 D29 2.34261 -0.00011 0.00000 0.03950 0.03934 2.38195 D30 -1.79508 -0.00043 0.00000 0.04644 0.04636 -1.74872 D31 0.21483 0.00005 0.00000 0.04855 0.04856 0.26340 D32 -1.91659 -0.00014 0.00000 0.03593 0.03582 -1.88077 D33 0.22891 -0.00046 0.00000 0.04287 0.04284 0.27175 D34 2.23882 0.00001 0.00000 0.04498 0.04505 2.28387 D35 0.49084 -0.00016 0.00000 -0.06868 -0.06867 0.42217 D36 -1.64570 -0.00012 0.00000 -0.07986 -0.07986 -1.72556 D37 2.62577 0.00007 0.00000 -0.07508 -0.07519 2.55058 D38 -1.61954 -0.00038 0.00000 -0.08930 -0.08918 -1.70872 D39 2.52710 -0.00034 0.00000 -0.10048 -0.10037 2.42673 D40 0.51539 -0.00015 0.00000 -0.09570 -0.09570 0.41969 D41 2.62767 -0.00021 0.00000 -0.07773 -0.07772 2.54995 D42 0.49112 -0.00016 0.00000 -0.08891 -0.08891 0.40222 D43 -1.52059 0.00003 0.00000 -0.08413 -0.08424 -1.60483 Item Value Threshold Converged? Maximum Force 0.005866 0.000450 NO RMS Force 0.001094 0.000300 NO Maximum Displacement 0.146269 0.001800 NO RMS Displacement 0.035753 0.001200 NO Predicted change in Energy=-2.444449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052473 1.426626 -0.245506 2 6 0 1.201253 0.815362 0.240583 3 6 0 1.332586 -0.511110 0.316375 4 6 0 0.260914 -1.434621 -0.131005 5 1 0 -0.142180 2.468863 0.158515 6 1 0 -0.016545 1.505481 -1.365455 7 1 0 2.007774 1.503354 0.528596 8 1 0 2.250920 -0.980738 0.699447 9 1 0 0.305663 -2.390779 0.456879 10 1 0 0.482043 -1.707927 -1.202586 11 6 0 -1.257349 0.628130 0.182926 12 1 0 -1.438183 0.813278 1.276034 13 1 0 -2.157098 1.011947 -0.365348 14 6 0 -1.152859 -0.862243 -0.053352 15 1 0 -1.696476 -1.122833 -1.000559 16 1 0 -1.703180 -1.376949 0.779458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477077 0.000000 3 C 2.447227 1.335111 0.000000 4 C 2.880635 2.466726 1.483746 0.000000 5 H 1.121400 2.132044 3.328677 3.934907 0.000000 6 H 1.123296 2.130412 2.952176 3.200789 1.807311 7 H 2.202212 1.098527 2.135177 3.481133 2.385680 8 H 3.463230 2.130336 1.100288 2.203584 4.233117 9 H 3.897973 3.335896 2.146501 1.123320 4.889346 10 H 3.320713 2.994493 2.112590 1.127777 4.437097 11 C 1.507606 2.466395 2.832568 2.580430 2.152324 12 H 2.147434 2.835275 3.217470 3.149562 2.381058 13 H 2.148434 3.418233 3.868118 3.447810 2.541050 14 C 2.546899 2.905615 2.537209 1.527221 3.487496 15 H 3.126115 3.700522 3.359127 2.164420 4.081614 16 H 3.411073 3.678633 3.190610 2.165626 4.196733 6 7 8 9 10 6 H 0.000000 7 H 2.772237 0.000000 8 H 3.947975 2.501804 0.000000 9 H 4.313417 4.250482 2.414763 0.000000 10 H 3.255935 3.954387 2.697306 1.803114 0.000000 11 C 2.169521 3.398019 3.893996 3.410553 3.225259 12 H 3.078581 3.592978 4.142515 3.738716 4.023345 13 H 2.413660 4.287980 4.953303 4.280163 3.881204 14 C 2.935803 3.990528 3.488045 2.173487 2.169983 15 H 3.140598 4.791309 4.300250 2.782152 2.264750 16 H 3.969105 4.704280 3.974706 2.273182 2.968711 11 12 13 14 15 11 C 0.000000 12 H 1.123328 0.000000 13 H 1.121369 1.802898 0.000000 14 C 1.512599 2.157787 2.149052 0.000000 15 H 2.158551 2.999686 2.274412 1.122777 0.000000 16 H 2.138916 2.261394 2.687648 1.123097 1.798077 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 -1.416939 -0.150522 -0.287631 2 6 0 -0.876494 1.172758 0.084665 3 6 0 0.440536 1.379877 0.155747 4 6 0 1.422906 0.321688 -0.185847 5 1 0 -2.457362 -0.257428 0.116879 6 1 0 -1.485685 -0.221422 -1.406577 7 1 0 -1.608277 1.965047 0.293313 8 1 0 0.857973 2.352780 0.455479 9 1 0 2.369194 0.470143 0.400965 10 1 0 1.695742 0.457855 -1.271618 11 6 0 -0.561795 -1.267583 0.254385 12 1 0 -0.748907 -1.357086 1.358398 13 1 0 -0.892752 -2.232620 -0.211058 14 6 0 0.923600 -1.107118 0.018143 15 1 0 1.221962 -1.720714 -0.873545 16 1 0 1.457226 -1.551154 0.900992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7139718 4.6199098 2.5745261 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0653352807 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000927 0.001811 0.003015 Ang= -0.42 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) = -0.111660482548E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439807 0.004998176 -0.001872632 2 6 0.003839081 -0.000581712 0.000384314 3 6 -0.001536061 -0.003881961 0.001287435 4 6 -0.002947655 0.002673774 -0.001184348 5 1 -0.000710337 0.001809335 -0.000537431 6 1 -0.000147139 -0.000247751 -0.000687144 7 1 0.000701810 0.000092620 0.000633533 8 1 0.000046448 -0.000443635 -0.000815425 9 1 -0.000025652 0.001258203 0.000368441 10 1 -0.000373486 -0.000102888 0.000898391 11 6 -0.005195416 -0.001095685 0.001078776 12 1 0.000366572 -0.000105796 0.000285890 13 1 -0.001418445 0.001002939 0.000160004 14 6 0.004835866 -0.004138736 0.000521814 15 1 0.001036549 -0.000141205 -0.000297966 16 1 0.000088060 -0.001095677 -0.000223651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005195416 RMS 0.001865445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006149383 RMS 0.001284922 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00397 0.00105 0.01260 0.01622 0.02073 Eigenvalues --- 0.03040 0.03087 0.03943 0.04452 0.04916 Eigenvalues --- 0.05239 0.05717 0.05797 0.07875 0.08340 Eigenvalues --- 0.08427 0.09163 0.09695 0.10283 0.11999 Eigenvalues --- 0.12708 0.16000 0.16065 0.20083 0.20687 Eigenvalues --- 0.21873 0.27559 0.29456 0.32176 0.32247 Eigenvalues --- 0.32263 0.32344 0.32389 0.32416 0.32524 Eigenvalues --- 0.33522 0.33719 0.33847 0.34418 0.36700 Eigenvalues --- 0.41663 0.55252 Eigenvectors required to have negative eigenvalues: D38 D35 D41 D40 D37 1 0.23549 0.23495 0.23041 0.22989 0.22934 D39 D36 D43 D42 D26 1 0.22788 0.22733 0.22480 0.22279 -0.22087 RFO step: Lambda0=3.898716126D-07 Lambda=-5.65265699D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00839704 RMS(Int)= 0.00005345 Iteration 2 RMS(Cart)= 0.00005609 RMS(Int)= 0.00002275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79127 0.00536 0.00000 0.01361 0.01361 2.80488 R2 2.11914 0.00154 0.00000 0.00307 0.00307 2.12221 R3 2.12272 0.00066 0.00000 0.00058 0.00058 2.12331 R4 2.84896 0.00615 0.00000 0.02176 0.02175 2.87072 R5 2.52299 0.00249 0.00000 0.00403 0.00404 2.52703 R6 2.07591 0.00074 0.00000 0.00177 0.00177 2.07768 R7 2.80387 -0.00202 0.00000 -0.00483 -0.00483 2.79904 R8 2.07924 -0.00006 0.00000 -0.00005 -0.00005 2.07919 R9 2.12277 -0.00088 0.00000 -0.00135 -0.00135 2.12142 R10 2.13119 -0.00090 0.00000 -0.00149 -0.00149 2.12970 R11 2.88603 -0.00493 0.00000 -0.02009 -0.02009 2.86594 R12 2.12278 0.00020 0.00000 -0.00051 -0.00051 2.12228 R13 2.11908 0.00140 0.00000 0.00260 0.00260 2.12168 R14 2.85840 0.00343 0.00000 0.00898 0.00898 2.86738 R15 2.12174 -0.00022 0.00000 0.00035 0.00035 2.12209 R16 2.12235 0.00029 0.00000 0.00152 0.00152 2.12386 A1 1.91129 0.00131 0.00000 0.01323 0.01323 1.92452 A2 1.90711 0.00026 0.00000 -0.00019 -0.00026 1.90685 A3 1.94512 -0.00158 0.00000 -0.00535 -0.00532 1.93980 A4 1.87185 -0.00044 0.00000 -0.00150 -0.00151 1.87033 A5 1.90280 0.00050 0.00000 0.00140 0.00140 1.90420 A6 1.92418 0.00002 0.00000 -0.00728 -0.00732 1.91686 A7 2.10986 -0.00077 0.00000 -0.00234 -0.00233 2.10753 A8 2.03786 0.00089 0.00000 0.00409 0.00408 2.04195 A9 2.13546 -0.00012 0.00000 -0.00174 -0.00175 2.13371 A10 2.12966 0.00048 0.00000 -0.00092 -0.00096 2.12871 A11 2.12460 0.00028 0.00000 0.00325 0.00319 2.12779 A12 2.02879 -0.00077 0.00000 -0.00263 -0.00269 2.02610 A13 1.92114 -0.00094 0.00000 -0.01056 -0.01055 1.91059 A14 1.87100 -0.00030 0.00000 0.00444 0.00441 1.87541 A15 2.00426 0.00193 0.00000 0.00545 0.00540 2.00966 A16 1.85790 0.00044 0.00000 0.00162 0.00164 1.85955 A17 1.90634 -0.00091 0.00000 -0.00514 -0.00515 1.90119 A18 1.89721 -0.00029 0.00000 0.00440 0.00438 1.90159 A19 1.89430 0.00045 0.00000 -0.00441 -0.00441 1.88990 A20 1.89760 0.00024 0.00000 0.00049 0.00049 1.89809 A21 2.00674 -0.00138 0.00000 -0.00482 -0.00485 2.00189 A22 1.86523 -0.00036 0.00000 0.00006 0.00004 1.86528 A23 1.90236 0.00009 0.00000 -0.00018 -0.00022 1.90214 A24 1.89262 0.00101 0.00000 0.00918 0.00920 1.90182 A25 2.02770 0.00122 0.00000 0.00290 0.00288 2.03058 A26 1.89476 -0.00083 0.00000 -0.00673 -0.00672 1.88804 A27 1.89605 -0.00105 0.00000 -0.00230 -0.00234 1.89371 A28 1.90394 -0.00004 0.00000 -0.00165 -0.00165 1.90229 A29 1.87746 0.00038 0.00000 0.00771 0.00771 1.88517 A30 1.85664 0.00025 0.00000 -0.00001 -0.00002 1.85661 D1 2.72391 0.00008 0.00000 0.00456 0.00456 2.72847 D2 -0.42091 0.00001 0.00000 0.00520 0.00519 -0.41572 D3 -1.51373 0.00045 0.00000 0.01024 0.01025 -1.50348 D4 1.62464 0.00038 0.00000 0.01089 0.01088 1.63552 D5 0.61712 -0.00040 0.00000 -0.00258 -0.00260 0.61452 D6 -2.52770 -0.00047 0.00000 -0.00193 -0.00196 -2.52967 D7 1.30521 0.00044 0.00000 -0.00409 -0.00408 1.30113 D8 -2.95510 0.00038 0.00000 -0.00614 -0.00614 -2.96124 D9 -0.83003 0.00093 0.00000 0.00285 0.00285 -0.82718 D10 -0.80655 -0.00053 0.00000 -0.01815 -0.01814 -0.82469 D11 1.21632 -0.00058 0.00000 -0.02020 -0.02020 1.19612 D12 -2.94179 -0.00003 0.00000 -0.01121 -0.01121 -2.95300 D13 -2.85701 -0.00029 0.00000 -0.01293 -0.01291 -2.86992 D14 -0.83414 -0.00034 0.00000 -0.01498 -0.01496 -0.84911 D15 1.29093 0.00020 0.00000 -0.00599 -0.00598 1.28495 D16 0.04489 -0.00020 0.00000 0.00813 0.00810 0.05299 D17 -3.11502 -0.00064 0.00000 -0.01204 -0.01209 -3.12711 D18 -3.09329 -0.00012 0.00000 0.00743 0.00742 -3.08587 D19 0.02999 -0.00057 0.00000 -0.01273 -0.01277 0.01722 D20 -2.63757 -0.00023 0.00000 -0.00676 -0.00675 -2.64432 D21 1.63173 -0.00010 0.00000 -0.00568 -0.00566 1.62608 D22 -0.47790 -0.00075 0.00000 -0.01797 -0.01799 -0.49589 D23 0.52139 0.00018 0.00000 0.01230 0.01227 0.53366 D24 -1.49249 0.00031 0.00000 0.01338 0.01337 -1.47912 D25 2.68106 -0.00033 0.00000 0.00109 0.00103 2.68210 D26 0.21443 0.00039 0.00000 0.01446 0.01448 0.22890 D27 2.36694 0.00056 0.00000 0.00892 0.00895 2.37589 D28 -1.90413 -0.00014 0.00000 0.00412 0.00415 -1.89997 D29 2.38195 -0.00016 0.00000 0.00039 0.00038 2.38233 D30 -1.74872 0.00001 0.00000 -0.00514 -0.00515 -1.75387 D31 0.26340 -0.00069 0.00000 -0.00995 -0.00994 0.25345 D32 -1.88077 -0.00029 0.00000 0.00195 0.00193 -1.87883 D33 0.27175 -0.00012 0.00000 -0.00358 -0.00360 0.26815 D34 2.28387 -0.00082 0.00000 -0.00839 -0.00839 2.27548 D35 0.42217 0.00011 0.00000 -0.00646 -0.00643 0.41574 D36 -1.72556 0.00034 0.00000 0.00173 0.00175 -1.72381 D37 2.55058 -0.00013 0.00000 -0.00150 -0.00147 2.54911 D38 -1.70872 0.00041 0.00000 0.00281 0.00282 -1.70589 D39 2.42673 0.00065 0.00000 0.01100 0.01101 2.43774 D40 0.41969 0.00018 0.00000 0.00777 0.00778 0.42747 D41 2.54995 0.00024 0.00000 -0.00217 -0.00216 2.54778 D42 0.40222 0.00048 0.00000 0.00602 0.00602 0.40823 D43 -1.60483 0.00001 0.00000 0.00279 0.00280 -1.60204 Item Value Threshold Converged? Maximum Force 0.006149 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.028284 0.001800 NO RMS Displacement 0.008396 0.001200 NO Predicted change in Energy=-2.841033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050327 1.434292 -0.247458 2 6 0 1.205934 0.815779 0.244811 3 6 0 1.328712 -0.513524 0.322972 4 6 0 0.257071 -1.428223 -0.134012 5 1 0 -0.147026 2.482600 0.143547 6 1 0 -0.016221 1.500426 -1.368596 7 1 0 2.017917 1.498054 0.534640 8 1 0 2.246019 -0.991888 0.697525 9 1 0 0.303031 -2.382475 0.455513 10 1 0 0.479510 -1.701338 -1.204543 11 6 0 -1.263617 0.628663 0.184521 12 1 0 -1.438194 0.813766 1.278379 13 1 0 -2.166238 1.015663 -0.359590 14 6 0 -1.148973 -0.865896 -0.051072 15 1 0 -1.687906 -1.128613 -1.000587 16 1 0 -1.694882 -1.391444 0.778949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484277 0.000000 3 C 2.453799 1.337247 0.000000 4 C 2.881207 2.465642 1.481190 0.000000 5 H 1.123025 2.149197 3.344661 3.941430 0.000000 6 H 1.123605 2.136701 2.954022 3.189964 1.807859 7 H 2.212097 1.099462 2.136879 3.480053 2.410241 8 H 3.471678 2.134101 1.100260 2.199490 4.255070 9 H 3.897017 3.329934 2.136017 1.122608 4.895797 10 H 3.320981 2.994026 2.113137 1.126990 4.440183 11 C 1.519117 2.477364 2.836183 2.577739 2.164610 12 H 2.153928 2.838958 3.214074 3.145677 2.395823 13 H 2.159839 3.431734 3.875433 3.449042 2.546030 14 C 2.556650 2.908809 2.530416 1.516592 3.500600 15 H 3.133265 3.702160 3.351139 2.150268 4.089524 16 H 3.426786 3.684002 3.181318 2.155220 4.219930 6 7 8 9 10 6 H 0.000000 7 H 2.785684 0.000000 8 H 3.949458 2.505668 0.000000 9 H 4.301885 4.243301 2.401562 0.000000 10 H 3.244064 3.953171 2.691047 1.803019 0.000000 11 C 2.174429 3.412754 3.899603 3.405111 3.224422 12 H 3.082205 3.600848 4.143815 3.731612 4.020975 13 H 2.423976 4.305752 4.961428 4.278905 3.885360 14 C 2.935724 3.995061 3.478828 2.159851 2.163427 15 H 3.137165 4.794729 4.286962 2.766989 2.251068 16 H 3.974012 4.711026 3.961941 2.253533 2.959436 11 12 13 14 15 11 C 0.000000 12 H 1.123060 0.000000 13 H 1.122742 1.803816 0.000000 14 C 1.517351 2.161562 2.161082 0.000000 15 H 2.161602 3.004809 2.288579 1.122964 0.000000 16 H 2.149458 2.275581 2.704185 1.123901 1.798855 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 -1.422247 -0.164574 -0.289531 2 6 0 -0.889066 1.168453 0.087077 3 6 0 0.429003 1.382009 0.160000 4 6 0 1.413968 0.332969 -0.191117 5 1 0 -2.466565 -0.291091 0.103635 6 1 0 -1.478346 -0.238341 -1.409308 7 1 0 -1.623998 1.958788 0.296986 8 1 0 0.844843 2.358459 0.450164 9 1 0 2.357073 0.493585 0.396255 10 1 0 1.684075 0.472545 -1.276321 11 6 0 -0.546794 -1.279256 0.257080 12 1 0 -0.732319 -1.363534 1.361499 13 1 0 -0.870554 -2.250964 -0.202826 14 6 0 0.940077 -1.092253 0.019168 15 1 0 1.246259 -1.698752 -0.874957 16 1 0 1.489885 -1.524788 0.898814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077544 4.6055695 2.5705447 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9798482893 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000090 -0.000578 -0.005392 Ang= 0.62 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) = -0.113676808130E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580029 -0.001513712 0.001052291 2 6 -0.000925427 0.000043269 -0.000440246 3 6 -0.000036794 0.001323014 -0.000629156 4 6 0.001724800 -0.000711474 0.000180195 5 1 0.000123661 -0.000619107 -0.000319981 6 1 0.000171902 -0.000310286 0.000001321 7 1 -0.000482113 -0.000133652 0.000322266 8 1 0.000025936 0.000087270 -0.000185303 9 1 0.000212298 -0.000519971 0.000323742 10 1 0.000102548 -0.000099923 0.000302324 11 6 0.001269330 0.000483445 -0.000322433 12 1 0.000360815 -0.000251779 -0.000043781 13 1 0.000222661 -0.000165036 0.000420356 14 6 -0.001745413 0.001721134 -0.000158669 15 1 -0.000109675 0.000338198 -0.000218016 16 1 -0.000334500 0.000328609 -0.000284909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745413 RMS 0.000660033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002119498 RMS 0.000465665 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 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00868 -0.00070 0.01136 0.01442 0.01893 Eigenvalues --- 0.03049 0.03080 0.03821 0.04437 0.04910 Eigenvalues --- 0.05247 0.05707 0.05841 0.07916 0.08352 Eigenvalues --- 0.08463 0.09118 0.09764 0.10277 0.11996 Eigenvalues --- 0.12712 0.15996 0.16076 0.20245 0.20705 Eigenvalues --- 0.21982 0.28994 0.29606 0.32189 0.32244 Eigenvalues --- 0.32261 0.32345 0.32390 0.32513 0.32528 Eigenvalues --- 0.33544 0.33719 0.33900 0.35404 0.38687 Eigenvalues --- 0.42306 0.55799 Eigenvectors required to have negative eigenvalues: D13 D10 D14 D11 D15 1 -0.29984 -0.29872 -0.28237 -0.28125 -0.24488 D12 D7 D8 D4 D2 1 -0.24376 -0.22853 -0.21106 0.20919 0.19021 RFO step: Lambda0=7.150505601D-05 Lambda=-8.73965936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08461027 RMS(Int)= 0.00363226 Iteration 2 RMS(Cart)= 0.00451432 RMS(Int)= 0.00097385 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00097384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80488 -0.00167 0.00000 -0.00688 -0.00633 2.79855 R2 2.12221 -0.00070 0.00000 0.00129 0.00129 2.12349 R3 2.12331 -0.00001 0.00000 -0.00084 -0.00084 2.12247 R4 2.87072 -0.00206 0.00000 -0.00431 -0.00370 2.86701 R5 2.52703 -0.00112 0.00000 -0.00227 -0.00202 2.52501 R6 2.07768 -0.00035 0.00000 0.00096 0.00096 2.07864 R7 2.79904 -0.00007 0.00000 0.00401 0.00380 2.80284 R8 2.07919 -0.00008 0.00000 0.00217 0.00217 2.08136 R9 2.12142 0.00062 0.00000 -0.00046 -0.00046 2.12096 R10 2.12970 -0.00024 0.00000 0.00354 0.00354 2.13324 R11 2.86594 0.00212 0.00000 -0.00741 -0.00815 2.85779 R12 2.12228 -0.00014 0.00000 0.00054 0.00054 2.12281 R13 2.12168 -0.00044 0.00000 -0.00078 -0.00078 2.12090 R14 2.86738 -0.00130 0.00000 -0.00388 -0.00429 2.86309 R15 2.12209 0.00016 0.00000 -0.00014 -0.00014 2.12195 R16 2.12386 -0.00020 0.00000 0.00061 0.00061 2.12447 A1 1.92452 -0.00034 0.00000 -0.02067 -0.01996 1.90456 A2 1.90685 -0.00018 0.00000 0.00888 0.00868 1.91553 A3 1.93980 0.00060 0.00000 0.00896 0.00777 1.94757 A4 1.87033 0.00014 0.00000 0.00006 -0.00001 1.87032 A5 1.90420 -0.00024 0.00000 -0.00752 -0.00724 1.89696 A6 1.91686 0.00001 0.00000 0.01001 0.01019 1.92704 A7 2.10753 0.00025 0.00000 0.01503 0.01315 2.12068 A8 2.04195 -0.00022 0.00000 -0.00955 -0.00862 2.03333 A9 2.13371 -0.00002 0.00000 -0.00549 -0.00456 2.12915 A10 2.12871 -0.00003 0.00000 0.01970 0.01713 2.14583 A11 2.12779 -0.00004 0.00000 -0.00996 -0.00867 2.11912 A12 2.02610 0.00007 0.00000 -0.00955 -0.00828 2.01782 A13 1.91059 0.00020 0.00000 -0.00042 0.00053 1.91112 A14 1.87541 0.00002 0.00000 -0.00483 -0.00327 1.87213 A15 2.00966 -0.00068 0.00000 0.01248 0.00835 2.01801 A16 1.85955 -0.00017 0.00000 -0.00376 -0.00426 1.85528 A17 1.90119 0.00048 0.00000 0.00392 0.00544 1.90663 A18 1.90159 0.00016 0.00000 -0.00880 -0.00805 1.89354 A19 1.88990 -0.00005 0.00000 0.00623 0.00713 1.89702 A20 1.89809 0.00002 0.00000 -0.00474 -0.00415 1.89395 A21 2.00189 0.00016 0.00000 0.00684 0.00418 2.00607 A22 1.86528 0.00008 0.00000 0.00097 0.00062 1.86589 A23 1.90214 -0.00004 0.00000 0.00558 0.00592 1.90807 A24 1.90182 -0.00018 0.00000 -0.01508 -0.01394 1.88788 A25 2.03058 -0.00030 0.00000 0.00474 0.00042 2.03100 A26 1.88804 0.00028 0.00000 0.00325 0.00474 1.89278 A27 1.89371 0.00038 0.00000 -0.00024 0.00087 1.89458 A28 1.90229 -0.00006 0.00000 -0.00264 -0.00162 1.90067 A29 1.88517 -0.00023 0.00000 -0.00576 -0.00420 1.88097 A30 1.85661 -0.00006 0.00000 0.00032 -0.00031 1.85630 D1 2.72847 0.00011 0.00000 -0.11102 -0.11103 2.61744 D2 -0.41572 0.00025 0.00000 -0.11640 -0.11632 -0.53204 D3 -1.50348 -0.00002 0.00000 -0.11775 -0.11761 -1.62109 D4 1.63552 0.00012 0.00000 -0.12313 -0.12290 1.51262 D5 0.61452 0.00025 0.00000 -0.09354 -0.09368 0.52085 D6 -2.52967 0.00039 0.00000 -0.09892 -0.09897 -2.62863 D7 1.30113 -0.00031 0.00000 0.03154 0.03183 1.33296 D8 -2.96124 -0.00024 0.00000 0.03351 0.03416 -2.92708 D9 -0.82718 -0.00034 0.00000 0.01504 0.01583 -0.81135 D10 -0.82469 -0.00011 0.00000 0.05666 0.05660 -0.76810 D11 1.19612 -0.00003 0.00000 0.05863 0.05893 1.25505 D12 -2.95300 -0.00014 0.00000 0.04016 0.04060 -2.91241 D13 -2.86992 -0.00015 0.00000 0.05522 0.05503 -2.81489 D14 -0.84911 -0.00007 0.00000 0.05719 0.05736 -0.79174 D15 1.28495 -0.00017 0.00000 0.03872 0.03903 1.32398 D16 0.05299 0.00008 0.00000 0.02416 0.02421 0.07720 D17 -3.12711 0.00012 0.00000 0.03019 0.03057 -3.09655 D18 -3.08587 -0.00007 0.00000 0.02983 0.02979 -3.05608 D19 0.01722 -0.00003 0.00000 0.03586 0.03615 0.05337 D20 -2.64432 0.00005 0.00000 0.10607 0.10693 -2.53740 D21 1.62608 0.00014 0.00000 0.11332 0.11344 1.73951 D22 -0.49589 0.00036 0.00000 0.12001 0.12076 -0.37513 D23 0.53366 0.00001 0.00000 0.10043 0.10096 0.63462 D24 -1.47912 0.00010 0.00000 0.10768 0.10747 -1.37165 D25 2.68210 0.00032 0.00000 0.11437 0.11479 2.79689 D26 0.22890 -0.00033 0.00000 -0.18694 -0.18654 0.04236 D27 2.37589 -0.00040 0.00000 -0.18444 -0.18457 2.19132 D28 -1.89997 -0.00012 0.00000 -0.18249 -0.18199 -2.08197 D29 2.38233 -0.00017 0.00000 -0.17541 -0.17536 2.20697 D30 -1.75387 -0.00023 0.00000 -0.17291 -0.17339 -1.92726 D31 0.25345 0.00005 0.00000 -0.17096 -0.17081 0.08264 D32 -1.87883 -0.00002 0.00000 -0.18255 -0.18188 -2.06071 D33 0.26815 -0.00008 0.00000 -0.18005 -0.17991 0.08824 D34 2.27548 0.00019 0.00000 -0.17809 -0.17733 2.09814 D35 0.41574 0.00010 0.00000 0.12281 0.12291 0.53865 D36 -1.72381 -0.00001 0.00000 0.11718 0.11761 -1.60620 D37 2.54911 0.00022 0.00000 0.12125 0.12104 2.67015 D38 -1.70589 0.00008 0.00000 0.10584 0.10617 -1.59973 D39 2.43774 -0.00003 0.00000 0.10021 0.10087 2.53861 D40 0.42747 0.00019 0.00000 0.10428 0.10430 0.53177 D41 2.54778 0.00011 0.00000 0.10995 0.10990 2.65769 D42 0.40823 0.00000 0.00000 0.10432 0.10460 0.51284 D43 -1.60204 0.00022 0.00000 0.10838 0.10803 -1.49400 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.306498 0.001800 NO RMS Displacement 0.084231 0.001200 NO Predicted change in Energy=-4.744440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062875 1.449898 -0.223527 2 6 0 1.212138 0.820336 0.190158 3 6 0 1.333335 -0.505968 0.297890 4 6 0 0.249717 -1.447883 -0.074200 5 1 0 -0.143991 2.464475 0.252673 6 1 0 -0.066374 1.604696 -1.335964 7 1 0 2.051669 1.500809 0.395289 8 1 0 2.269349 -0.970556 0.645938 9 1 0 0.267358 -2.331434 0.617704 10 1 0 0.490394 -1.846045 -1.102728 11 6 0 -1.259109 0.617701 0.198658 12 1 0 -1.427888 0.762607 1.299757 13 1 0 -2.169999 1.011258 -0.325763 14 6 0 -1.144697 -0.863156 -0.100410 15 1 0 -1.596481 -1.066697 -1.108050 16 1 0 -1.777739 -1.414201 0.647576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480926 0.000000 3 C 2.459002 1.336180 0.000000 4 C 2.918415 2.478095 1.483200 0.000000 5 H 1.123705 2.132179 3.317841 3.945681 0.000000 6 H 1.123161 2.139827 3.013895 3.318162 1.808041 7 H 2.203821 1.099971 2.133693 3.487440 2.402065 8 H 3.471863 2.129019 1.101408 2.196668 4.216433 9 H 3.887827 3.317991 2.137970 1.122366 4.827340 10 H 3.455769 3.049927 2.113785 1.128861 4.562909 11 C 1.517157 2.479556 2.827233 2.572478 2.158004 12 H 2.157781 2.864311 3.199589 3.096511 2.375107 13 H 2.154722 3.426584 3.868368 3.459145 2.559520 14 C 2.556504 2.910884 2.535127 1.512277 3.492737 15 H 3.076943 3.624166 3.297713 2.150023 4.053452 16 H 3.450020 3.760552 3.259747 2.152364 4.227199 6 7 8 9 10 6 H 0.000000 7 H 2.737542 0.000000 8 H 4.001931 2.493563 0.000000 9 H 4.406962 4.233123 2.420899 0.000000 10 H 3.503141 3.985357 2.643670 1.801453 0.000000 11 C 2.179871 3.432171 3.895206 3.347103 3.290047 12 H 3.083805 3.670194 4.135322 3.593347 4.031972 13 H 2.407886 4.310692 4.957782 4.243163 3.980646 14 C 2.963050 4.006346 3.496323 2.159960 2.155048 15 H 3.086991 4.707560 4.246217 2.837549 2.227658 16 H 3.997116 4.819263 4.071332 2.241569 2.897323 11 12 13 14 15 11 C 0.000000 12 H 1.123345 0.000000 13 H 1.122330 1.804126 0.000000 14 C 1.515080 2.164202 2.148362 0.000000 15 H 2.158356 3.028582 2.293206 1.122887 0.000000 16 H 2.144558 2.299179 2.642746 1.124222 1.798843 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 -1.434554 -0.207630 -0.252893 2 6 0 -0.920623 1.147840 0.049956 3 6 0 0.389465 1.392730 0.145219 4 6 0 1.424171 0.367554 -0.134566 5 1 0 -2.441133 -0.336034 0.229832 6 1 0 -1.581691 -0.319008 -1.360790 7 1 0 -1.672668 1.939325 0.183810 8 1 0 0.768887 2.391784 0.411735 9 1 0 2.298626 0.520705 0.552150 10 1 0 1.806179 0.553794 -1.180373 11 6 0 -0.504203 -1.286714 0.268444 12 1 0 -0.640602 -1.373385 1.380103 13 1 0 -0.813972 -2.269620 -0.176039 14 6 0 0.962916 -1.069637 -0.041247 15 1 0 1.211050 -1.585888 -1.007058 16 1 0 1.562291 -1.586524 0.757160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7330608 4.5791757 2.5515887 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9092556085 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.001698 -0.002249 -0.012429 Ang= -1.46 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) = -0.116268848171E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964909 0.000171980 0.001997139 2 6 0.000351780 -0.001327818 -0.001053353 3 6 -0.000732942 -0.001068304 -0.000502634 4 6 0.005203591 -0.000342948 -0.000629608 5 1 -0.000596358 0.000498250 -0.001037140 6 1 0.000054779 -0.000996534 0.000063293 7 1 -0.000327641 -0.000133406 0.001178943 8 1 -0.000077701 -0.000140309 -0.000994127 9 1 0.000564344 -0.000197050 0.001082992 10 1 0.000610892 -0.000101686 0.001201117 11 6 -0.000416671 0.000867757 -0.001186211 12 1 0.001062178 -0.000560719 -0.000372956 13 1 -0.000767720 0.000787093 0.000678674 14 6 -0.003345701 0.001986516 0.000596180 15 1 -0.000067688 0.000519496 -0.000513094 16 1 -0.000550235 0.000037681 -0.000509217 ------------------------------------------------------------------- Cartesian Forces: Max 0.005203591 RMS 0.001192116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005203791 RMS 0.000754557 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 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 --- -0.00871 -0.00018 0.01155 0.01440 0.01887 Eigenvalues --- 0.03039 0.03055 0.03847 0.04386 0.04909 Eigenvalues --- 0.05223 0.05666 0.05771 0.07883 0.08414 Eigenvalues --- 0.08539 0.09184 0.09816 0.10301 0.12061 Eigenvalues --- 0.12734 0.15998 0.16078 0.20332 0.20676 Eigenvalues --- 0.21975 0.29087 0.29686 0.32190 0.32258 Eigenvalues --- 0.32266 0.32352 0.32393 0.32516 0.32559 Eigenvalues --- 0.33569 0.33722 0.33928 0.35686 0.38800 Eigenvalues --- 0.42337 0.55874 Eigenvectors required to have negative eigenvalues: D13 D10 D14 D11 D15 1 -0.27858 -0.27715 -0.26073 -0.25931 -0.22877 D12 D7 D39 D40 D8 1 -0.22734 -0.21372 0.20484 0.19944 -0.19587 RFO step: Lambda0=3.954203130D-04 Lambda=-6.11457216D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09313531 RMS(Int)= 0.00445622 Iteration 2 RMS(Cart)= 0.00559779 RMS(Int)= 0.00119135 Iteration 3 RMS(Cart)= 0.00000720 RMS(Int)= 0.00119133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79855 0.00113 0.00000 0.00834 0.00890 2.80745 R2 2.12349 0.00005 0.00000 0.00777 0.00777 2.13126 R3 2.12247 -0.00020 0.00000 -0.00152 -0.00152 2.12095 R4 2.86701 -0.00131 0.00000 0.00050 0.00063 2.86764 R5 2.52501 -0.00049 0.00000 0.00003 0.00013 2.52515 R6 2.07864 -0.00011 0.00000 0.00406 0.00406 2.08270 R7 2.80284 -0.00266 0.00000 -0.01342 -0.01391 2.78893 R8 2.08136 -0.00032 0.00000 0.00138 0.00138 2.08274 R9 2.12096 0.00083 0.00000 -0.00010 -0.00010 2.12086 R10 2.13324 -0.00093 0.00000 -0.00160 -0.00160 2.13164 R11 2.85779 0.00520 0.00000 0.00766 0.00719 2.86498 R12 2.12281 -0.00060 0.00000 -0.00212 -0.00212 2.12069 R13 2.12090 0.00058 0.00000 0.00718 0.00718 2.12808 R14 2.86309 -0.00013 0.00000 0.00254 0.00272 2.86580 R15 2.12195 0.00039 0.00000 0.00001 0.00001 2.12196 R16 2.12447 -0.00005 0.00000 0.00178 0.00178 2.12626 A1 1.90456 0.00048 0.00000 -0.01315 -0.01244 1.89211 A2 1.91553 -0.00038 0.00000 0.00182 0.00273 1.91826 A3 1.94757 0.00049 0.00000 0.02259 0.01974 1.96730 A4 1.87032 0.00003 0.00000 -0.00550 -0.00588 1.86444 A5 1.89696 -0.00038 0.00000 -0.00940 -0.00808 1.88888 A6 1.92704 -0.00025 0.00000 0.00213 0.00230 1.92934 A7 2.12068 0.00081 0.00000 0.02701 0.02411 2.14479 A8 2.03333 -0.00023 0.00000 -0.01320 -0.01175 2.02157 A9 2.12915 -0.00058 0.00000 -0.01380 -0.01234 2.11681 A10 2.14583 -0.00022 0.00000 0.01770 0.01332 2.15915 A11 2.11912 0.00040 0.00000 -0.00527 -0.00376 2.11536 A12 2.01782 -0.00018 0.00000 -0.01092 -0.00943 2.00839 A13 1.91112 -0.00041 0.00000 -0.00203 -0.00029 1.91083 A14 1.87213 -0.00046 0.00000 -0.01087 -0.00967 1.86246 A15 2.01801 -0.00023 0.00000 0.01071 0.00585 2.02387 A16 1.85528 -0.00011 0.00000 -0.00197 -0.00257 1.85271 A17 1.90663 0.00064 0.00000 0.00703 0.00829 1.91492 A18 1.89354 0.00056 0.00000 -0.00426 -0.00282 1.89072 A19 1.89702 -0.00002 0.00000 0.00282 0.00321 1.90023 A20 1.89395 0.00017 0.00000 -0.00565 -0.00422 1.88973 A21 2.00607 -0.00057 0.00000 0.01391 0.01081 2.01688 A22 1.86589 -0.00009 0.00000 -0.00489 -0.00534 1.86055 A23 1.90807 -0.00009 0.00000 0.00078 0.00182 1.90988 A24 1.88788 0.00063 0.00000 -0.00837 -0.00763 1.88025 A25 2.03100 -0.00009 0.00000 0.01422 0.01027 2.04126 A26 1.89278 0.00028 0.00000 0.00496 0.00561 1.89839 A27 1.89458 0.00026 0.00000 -0.00914 -0.00746 1.88712 A28 1.90067 -0.00025 0.00000 -0.00051 0.00085 1.90152 A29 1.88097 -0.00013 0.00000 -0.00901 -0.00808 1.87289 A30 1.85630 -0.00007 0.00000 -0.00193 -0.00249 1.85382 D1 2.61744 0.00029 0.00000 -0.12387 -0.12456 2.49288 D2 -0.53204 0.00061 0.00000 -0.12185 -0.12242 -0.65446 D3 -1.62109 0.00039 0.00000 -0.13710 -0.13727 -1.75835 D4 1.51262 0.00070 0.00000 -0.13509 -0.13513 1.37749 D5 0.52085 0.00014 0.00000 -0.11773 -0.11856 0.40229 D6 -2.62863 0.00045 0.00000 -0.11572 -0.11642 -2.74505 D7 1.33296 -0.00010 0.00000 0.12328 0.12291 1.45587 D8 -2.92708 -0.00012 0.00000 0.11596 0.11604 -2.81104 D9 -0.81135 0.00043 0.00000 0.11030 0.11027 -0.70108 D10 -0.76810 -0.00076 0.00000 0.13170 0.13151 -0.63658 D11 1.25505 -0.00078 0.00000 0.12439 0.12464 1.37969 D12 -2.91241 -0.00022 0.00000 0.11872 0.11887 -2.79354 D13 -2.81489 -0.00043 0.00000 0.14271 0.14208 -2.67281 D14 -0.79174 -0.00045 0.00000 0.13540 0.13520 -0.65654 D15 1.32398 0.00010 0.00000 0.12974 0.12943 1.45342 D16 0.07720 0.00016 0.00000 -0.02275 -0.02343 0.05377 D17 -3.09655 0.00003 0.00000 0.03605 0.03574 -3.06081 D18 -3.05608 -0.00017 0.00000 -0.02490 -0.02569 -3.08177 D19 0.05337 -0.00030 0.00000 0.03391 0.03347 0.08684 D20 -2.53740 0.00005 0.00000 0.16279 0.16318 -2.37422 D21 1.73951 0.00064 0.00000 0.17195 0.17146 1.91097 D22 -0.37513 0.00041 0.00000 0.17857 0.17852 -0.19661 D23 0.63462 0.00016 0.00000 0.10708 0.10724 0.74186 D24 -1.37165 0.00075 0.00000 0.11624 0.11552 -1.25613 D25 2.79689 0.00052 0.00000 0.12286 0.12259 2.91947 D26 0.04236 -0.00021 0.00000 -0.17570 -0.17610 -0.13373 D27 2.19132 -0.00037 0.00000 -0.16210 -0.16277 2.02855 D28 -2.08197 -0.00018 0.00000 -0.16657 -0.16669 -2.24865 D29 2.20697 -0.00040 0.00000 -0.16470 -0.16519 2.04178 D30 -1.92726 -0.00057 0.00000 -0.15110 -0.15186 -2.07912 D31 0.08264 -0.00037 0.00000 -0.15557 -0.15578 -0.07314 D32 -2.06071 0.00011 0.00000 -0.16559 -0.16535 -2.22606 D33 0.08824 -0.00005 0.00000 -0.15199 -0.15202 -0.06377 D34 2.09814 0.00015 0.00000 -0.15646 -0.15594 1.94220 D35 0.53865 -0.00011 0.00000 0.04342 0.04240 0.58105 D36 -1.60620 -0.00022 0.00000 0.02687 0.02656 -1.57964 D37 2.67015 0.00007 0.00000 0.03415 0.03328 2.70342 D38 -1.59973 0.00039 0.00000 0.02920 0.02890 -1.57083 D39 2.53861 0.00028 0.00000 0.01265 0.01306 2.55167 D40 0.53177 0.00057 0.00000 0.01993 0.01978 0.55155 D41 2.65769 0.00019 0.00000 0.03920 0.03844 2.69613 D42 0.51284 0.00009 0.00000 0.02265 0.02260 0.53544 D43 -1.49400 0.00037 0.00000 0.02993 0.02932 -1.46468 Item Value Threshold Converged? Maximum Force 0.005204 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.319571 0.001800 NO RMS Displacement 0.092524 0.001200 NO Predicted change in Energy=-2.522417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073628 1.474088 -0.175795 2 6 0 1.220346 0.811814 0.131025 3 6 0 1.350872 -0.514246 0.231477 4 6 0 0.250248 -1.466502 -0.013350 5 1 0 -0.134793 2.429660 0.420115 6 1 0 -0.106904 1.764339 -1.259461 7 1 0 2.083024 1.483835 0.268287 8 1 0 2.306376 -0.972609 0.534179 9 1 0 0.251215 -2.253472 0.786814 10 1 0 0.490978 -1.999443 -0.977945 11 6 0 -1.271539 0.614057 0.182156 12 1 0 -1.496996 0.741954 1.274033 13 1 0 -2.166573 1.004109 -0.379044 14 6 0 -1.135025 -0.862600 -0.135139 15 1 0 -1.520797 -1.049743 -1.172947 16 1 0 -1.821993 -1.419401 0.560596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485637 0.000000 3 C 2.479626 1.336250 0.000000 4 C 2.962829 2.480455 1.475840 0.000000 5 H 1.127815 2.130117 3.302933 3.939064 0.000000 6 H 1.122357 2.145308 3.088682 3.481190 1.806766 7 H 2.201920 1.102119 2.128316 3.484663 2.415854 8 H 3.486375 2.127478 1.102141 2.184349 4.189004 9 H 3.863528 3.281045 2.131327 1.122313 4.713300 10 H 3.609383 3.108852 2.099507 1.128017 4.686482 11 C 1.517489 2.500243 2.855265 2.585108 2.155280 12 H 2.159629 2.948779 3.282577 3.096368 2.330907 13 H 2.154672 3.430506 3.879504 3.475438 2.607486 14 C 2.566774 2.902117 2.536817 1.516084 3.485362 15 H 3.075441 3.560844 3.241241 2.157534 4.070025 16 H 3.459961 3.797194 3.315825 2.150771 4.204956 6 7 8 9 10 6 H 0.000000 7 H 2.684861 0.000000 8 H 4.065950 2.480867 0.000000 9 H 4.523085 4.194265 2.434773 0.000000 10 H 3.821357 4.027521 2.576156 1.798998 0.000000 11 C 2.181235 3.466558 3.929746 3.302592 3.358970 12 H 3.065326 3.791894 4.237069 3.502314 4.066781 13 H 2.365444 4.325304 4.974803 4.220990 4.054945 14 C 3.036765 4.003043 3.507610 2.169374 2.155602 15 H 3.150498 4.635051 4.191358 2.903387 2.233202 16 H 4.048499 4.874770 4.152560 2.246117 2.837850 11 12 13 14 15 11 C 0.000000 12 H 1.122223 0.000000 13 H 1.126132 1.802699 0.000000 14 C 1.516518 2.165960 2.146668 0.000000 15 H 2.160246 3.032896 2.294693 1.122893 0.000000 16 H 2.140366 2.299146 2.622033 1.125166 1.797925 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 -1.476048 0.006430 -0.193112 2 6 0 -0.731571 1.274429 0.019135 3 6 0 0.600914 1.328017 0.103843 4 6 0 1.480384 0.155344 -0.067843 5 1 0 -2.428067 0.047084 0.410189 6 1 0 -1.777736 -0.083890 -1.270382 7 1 0 -1.347190 2.185102 0.098845 8 1 0 1.120738 2.271569 0.336668 9 1 0 2.273189 0.162541 0.726509 10 1 0 2.018431 0.294365 -1.049474 11 6 0 -0.689157 -1.215342 0.243750 12 1 0 -0.820846 -1.355758 1.349339 13 1 0 -1.139404 -2.120980 -0.251499 14 6 0 0.790166 -1.194339 -0.089398 15 1 0 0.943357 -1.662419 -1.098518 16 1 0 1.309396 -1.864847 0.650074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7192702 4.5493347 2.5133007 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6429073706 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997193 -0.004128 -0.001633 0.074743 Ang= -8.59 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) = -0.114943285265E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002259887 -0.001945555 0.004649647 2 6 -0.002284892 0.000663994 -0.002130598 3 6 -0.000386351 0.004412777 0.004680134 4 6 -0.000365981 -0.001256169 -0.004093640 5 1 -0.000176388 -0.000863073 -0.002051978 6 1 0.000482549 -0.001653806 -0.000377621 7 1 -0.001111490 -0.000309887 0.000752176 8 1 0.000753708 0.000201783 -0.002537846 9 1 -0.000115226 0.000345729 0.001679449 10 1 -0.000356520 -0.001199231 0.000326699 11 6 0.000260487 0.000214651 -0.003538386 12 1 0.001505996 -0.000890234 0.000317849 13 1 0.000705905 0.000173608 0.001684197 14 6 -0.001668356 0.001366297 0.002177793 15 1 0.000914727 0.000948367 -0.000520421 16 1 -0.000418056 -0.000209251 -0.001017454 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680134 RMS 0.001792295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005111963 RMS 0.000934129 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 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 --- -0.00833 0.00018 0.01147 0.01469 0.01883 Eigenvalues --- 0.02990 0.03044 0.03839 0.04230 0.04893 Eigenvalues --- 0.05174 0.05608 0.05714 0.07944 0.08507 Eigenvalues --- 0.08708 0.09336 0.09883 0.10411 0.12166 Eigenvalues --- 0.12798 0.15999 0.16073 0.20594 0.20745 Eigenvalues --- 0.21964 0.29224 0.29732 0.32192 0.32262 Eigenvalues --- 0.32280 0.32358 0.32397 0.32515 0.32590 Eigenvalues --- 0.33598 0.33725 0.33974 0.35998 0.38970 Eigenvalues --- 0.42411 0.56001 Eigenvectors required to have negative eigenvalues: D39 D40 D38 D30 D10 1 -0.22028 -0.21506 -0.20499 0.20373 0.20075 D42 D13 D43 D33 D31 1 -0.20032 0.19816 -0.19510 0.19248 0.19120 RFO step: Lambda0=1.058822343D-03 Lambda=-8.03989770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07224439 RMS(Int)= 0.00270249 Iteration 2 RMS(Cart)= 0.00340317 RMS(Int)= 0.00072656 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00072655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80745 -0.00511 0.00000 -0.00562 -0.00507 2.80238 R2 2.13126 -0.00181 0.00000 -0.00446 -0.00446 2.12680 R3 2.12095 -0.00008 0.00000 0.00136 0.00136 2.12231 R4 2.86764 -0.00244 0.00000 -0.00192 -0.00159 2.86605 R5 2.52515 -0.00261 0.00000 -0.00058 -0.00038 2.52477 R6 2.08270 -0.00097 0.00000 -0.00255 -0.00255 2.08015 R7 2.78893 0.00241 0.00000 0.00620 0.00587 2.79480 R8 2.08274 -0.00013 0.00000 -0.00162 -0.00162 2.08113 R9 2.12086 0.00095 0.00000 0.00094 0.00094 2.12180 R10 2.13164 0.00021 0.00000 -0.00089 -0.00089 2.13075 R11 2.86498 0.00026 0.00000 0.00062 0.00006 2.86504 R12 2.12069 -0.00009 0.00000 0.00098 0.00098 2.12167 R13 2.12808 -0.00134 0.00000 -0.00316 -0.00316 2.12493 R14 2.86580 -0.00208 0.00000 -0.00036 -0.00053 2.86528 R15 2.12196 0.00001 0.00000 0.00011 0.00011 2.12207 R16 2.12626 -0.00027 0.00000 -0.00108 -0.00108 2.12517 A1 1.89211 -0.00044 0.00000 0.00795 0.00834 1.90046 A2 1.91826 -0.00054 0.00000 -0.00518 -0.00497 1.91328 A3 1.96730 0.00135 0.00000 -0.00470 -0.00576 1.96155 A4 1.86444 0.00028 0.00000 0.00181 0.00169 1.86613 A5 1.88888 0.00001 0.00000 0.00448 0.00486 1.89373 A6 1.92934 -0.00071 0.00000 -0.00356 -0.00340 1.92594 A7 2.14479 0.00000 0.00000 -0.01176 -0.01312 2.13167 A8 2.02157 -0.00030 0.00000 0.00595 0.00663 2.02821 A9 2.11681 0.00030 0.00000 0.00581 0.00649 2.12330 A10 2.15915 0.00008 0.00000 -0.00664 -0.00898 2.15017 A11 2.11536 -0.00037 0.00000 0.00174 0.00274 2.11810 A12 2.00839 0.00032 0.00000 0.00553 0.00653 2.01492 A13 1.91083 0.00005 0.00000 -0.00117 -0.00010 1.91073 A14 1.86246 0.00085 0.00000 0.00412 0.00505 1.86752 A15 2.02387 -0.00113 0.00000 0.00060 -0.00266 2.02120 A16 1.85271 -0.00006 0.00000 0.00220 0.00181 1.85452 A17 1.91492 0.00025 0.00000 -0.00745 -0.00641 1.90851 A18 1.89072 0.00014 0.00000 0.00232 0.00308 1.89380 A19 1.90023 -0.00046 0.00000 -0.00342 -0.00298 1.89725 A20 1.88973 -0.00001 0.00000 0.00063 0.00127 1.89100 A21 2.01688 0.00044 0.00000 0.00134 -0.00050 2.01639 A22 1.86055 0.00022 0.00000 0.00076 0.00050 1.86105 A23 1.90988 -0.00014 0.00000 -0.00373 -0.00325 1.90663 A24 1.88025 -0.00005 0.00000 0.00456 0.00517 1.88542 A25 2.04126 -0.00068 0.00000 0.00453 0.00148 2.04274 A26 1.89839 -0.00003 0.00000 -0.00594 -0.00511 1.89328 A27 1.88712 0.00054 0.00000 0.00071 0.00170 1.88882 A28 1.90152 -0.00004 0.00000 -0.00207 -0.00108 1.90044 A29 1.87289 0.00029 0.00000 0.00220 0.00305 1.87594 A30 1.85382 -0.00002 0.00000 0.00043 0.00000 1.85381 D1 2.49288 0.00035 0.00000 0.09142 0.09126 2.58414 D2 -0.65446 0.00059 0.00000 0.09262 0.09252 -0.56194 D3 -1.75835 0.00015 0.00000 0.09526 0.09528 -1.66307 D4 1.37749 0.00038 0.00000 0.09646 0.09654 1.47404 D5 0.40229 -0.00021 0.00000 0.08341 0.08318 0.48547 D6 -2.74505 0.00003 0.00000 0.08460 0.08444 -2.66061 D7 1.45587 -0.00064 0.00000 -0.04498 -0.04500 1.41087 D8 -2.81104 -0.00063 0.00000 -0.04556 -0.04531 -2.85635 D9 -0.70108 -0.00041 0.00000 -0.03827 -0.03797 -0.73906 D10 -0.63658 -0.00094 0.00000 -0.05500 -0.05511 -0.69169 D11 1.37969 -0.00093 0.00000 -0.05558 -0.05541 1.32427 D12 -2.79354 -0.00071 0.00000 -0.04830 -0.04808 -2.84162 D13 -2.67281 -0.00089 0.00000 -0.05782 -0.05809 -2.73090 D14 -0.65654 -0.00088 0.00000 -0.05840 -0.05839 -0.71493 D15 1.45342 -0.00066 0.00000 -0.05111 -0.05106 1.40236 D16 0.05377 0.00052 0.00000 -0.00052 -0.00064 0.05313 D17 -3.06081 -0.00075 0.00000 -0.03066 -0.03058 -3.09139 D18 -3.08177 0.00028 0.00000 -0.00178 -0.00196 -3.08373 D19 0.08684 -0.00100 0.00000 -0.03192 -0.03191 0.05493 D20 -2.37422 0.00014 0.00000 -0.11680 -0.11639 -2.49061 D21 1.91097 -0.00026 0.00000 -0.12096 -0.12112 1.78985 D22 -0.19661 -0.00034 0.00000 -0.12739 -0.12713 -0.32374 D23 0.74186 0.00133 0.00000 -0.08838 -0.08811 0.65375 D24 -1.25613 0.00094 0.00000 -0.09254 -0.09284 -1.34897 D25 2.91947 0.00085 0.00000 -0.09897 -0.09885 2.82062 D26 -0.13373 0.00027 0.00000 0.16306 0.16297 0.02923 D27 2.02855 -0.00031 0.00000 0.15868 0.15833 2.18688 D28 -2.24865 -0.00007 0.00000 0.15648 0.15656 -2.09209 D29 2.04178 -0.00032 0.00000 0.15568 0.15547 2.19725 D30 -2.07912 -0.00091 0.00000 0.15130 0.15083 -1.92829 D31 -0.07314 -0.00066 0.00000 0.14910 0.14907 0.07592 D32 -2.22606 -0.00018 0.00000 0.15558 0.15587 -2.07019 D33 -0.06377 -0.00077 0.00000 0.15120 0.15123 0.08746 D34 1.94220 -0.00052 0.00000 0.14900 0.14947 2.09167 D35 0.58105 -0.00042 0.00000 -0.08697 -0.08730 0.49375 D36 -1.57964 0.00017 0.00000 -0.08062 -0.08060 -1.66024 D37 2.70342 0.00005 0.00000 -0.08123 -0.08164 2.62178 D38 -1.57083 -0.00003 0.00000 -0.08041 -0.08039 -1.65122 D39 2.55167 0.00056 0.00000 -0.07406 -0.07369 2.47798 D40 0.55155 0.00045 0.00000 -0.07467 -0.07473 0.47682 D41 2.69613 -0.00018 0.00000 -0.08183 -0.08208 2.61405 D42 0.53544 0.00041 0.00000 -0.07549 -0.07538 0.46005 D43 -1.46468 0.00029 0.00000 -0.07610 -0.07642 -1.54111 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.258794 0.001800 NO RMS Displacement 0.072400 0.001200 NO Predicted change in Energy= 5.655796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063315 1.459673 -0.201920 2 6 0 1.216392 0.814290 0.178856 3 6 0 1.344284 -0.512649 0.267775 4 6 0 0.254234 -1.455267 -0.064697 5 1 0 -0.140412 2.452910 0.321711 6 1 0 -0.065772 1.670626 -1.305004 7 1 0 2.060782 1.490898 0.381086 8 1 0 2.287222 -0.976737 0.596892 9 1 0 0.277035 -2.321051 0.649866 10 1 0 0.485217 -1.880414 -1.083153 11 6 0 -1.268615 0.620814 0.177282 12 1 0 -1.489841 0.780056 1.266432 13 1 0 -2.159681 1.004103 -0.391493 14 6 0 -1.142118 -0.865435 -0.094823 15 1 0 -1.602988 -1.092695 -1.093308 16 1 0 -1.767614 -1.403284 0.669497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482956 0.000000 3 C 2.468198 1.336050 0.000000 4 C 2.935395 2.477086 1.478945 0.000000 5 H 1.125456 2.132228 3.316891 3.947011 0.000000 6 H 1.123078 2.139883 3.037858 3.378161 1.806583 7 H 2.202875 1.100768 2.130823 3.484570 2.402966 8 H 3.478393 2.128193 1.101284 2.190829 4.210891 9 H 3.890405 3.306751 2.134323 1.122810 4.803399 10 H 3.497662 3.064100 2.105655 1.127544 4.598124 11 C 1.516650 2.492527 2.849591 2.586065 2.156450 12 H 2.157061 2.916793 3.271187 3.132150 2.347742 13 H 2.153655 3.429168 3.874654 3.461543 2.585565 14 C 2.565427 2.908426 2.537347 1.516115 3.491179 15 H 3.111230 3.633717 3.297789 2.153781 4.088120 16 H 3.443911 3.750020 3.261675 2.151653 4.199877 6 7 8 9 10 6 H 0.000000 7 H 2.719823 0.000000 8 H 4.020239 2.487382 0.000000 9 H 4.457860 4.217220 2.418851 0.000000 10 H 3.600374 3.999018 2.624196 1.800237 0.000000 11 C 2.178557 3.447240 3.920742 3.356625 3.304658 12 H 3.071379 3.727741 4.219100 3.621997 4.061957 13 H 2.379750 4.318119 4.967452 4.251901 3.974206 14 C 3.009098 4.004667 3.500175 2.165034 2.157590 15 H 3.169194 4.719322 4.243107 2.842886 2.231861 16 H 4.030365 4.807919 4.077856 2.241265 2.893904 11 12 13 14 15 11 C 0.000000 12 H 1.122740 0.000000 13 H 1.124462 1.802109 0.000000 14 C 1.516238 2.163693 2.149098 0.000000 15 H 2.159240 3.014692 2.280135 1.122952 0.000000 16 H 2.142019 2.280452 2.659874 1.124594 1.797511 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 -1.458528 -0.065098 -0.230048 2 6 0 -0.799449 1.233917 0.048041 3 6 0 0.528858 1.354624 0.125882 4 6 0 1.459718 0.231957 -0.119869 5 1 0 -2.451805 -0.090228 0.298553 6 1 0 -1.670973 -0.152541 -1.329377 7 1 0 -1.467026 2.098644 0.183239 8 1 0 1.003103 2.315745 0.379190 9 1 0 2.326648 0.302156 0.590206 10 1 0 1.885864 0.377282 -1.153618 11 6 0 -0.631658 -1.245318 0.242811 12 1 0 -0.791718 -1.378096 1.346122 13 1 0 -1.024895 -2.174516 -0.253547 14 6 0 0.855453 -1.156194 -0.039214 15 1 0 1.076601 -1.696883 -0.998261 16 1 0 1.387834 -1.724884 0.771880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7122319 4.5698579 2.5286413 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7445772479 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.002392 0.001587 -0.025954 Ang= 2.99 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) = -0.112992967642E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781674 -0.000514433 0.002646821 2 6 -0.001127721 -0.000257109 -0.001141160 3 6 -0.000832986 0.001715720 0.002404227 4 6 0.001164529 -0.000133006 -0.002324098 5 1 -0.000381251 -0.000186119 -0.001300036 6 1 0.000266955 -0.001232368 -0.000177495 7 1 -0.000506193 -0.000147296 0.000563819 8 1 0.000533584 -0.000046862 -0.001438640 9 1 0.000127673 0.000140430 0.001064313 10 1 0.000109749 -0.000729436 0.000216766 11 6 0.000124671 0.000102877 -0.002122631 12 1 0.001257020 -0.000645926 0.000199488 13 1 0.000094661 0.000378216 0.001098541 14 6 -0.001535255 0.001084321 0.001445939 15 1 0.000447914 0.000597476 -0.000537210 16 1 -0.000525024 -0.000126486 -0.000598643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646821 RMS 0.001020271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048246 RMS 0.000488971 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 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 --- -0.00086 0.00058 0.00951 0.01503 0.01865 Eigenvalues --- 0.03015 0.03048 0.03794 0.04288 0.04891 Eigenvalues --- 0.05189 0.05638 0.05734 0.07968 0.08509 Eigenvalues --- 0.08650 0.09298 0.09867 0.10406 0.12132 Eigenvalues --- 0.12795 0.16001 0.16079 0.20579 0.20832 Eigenvalues --- 0.21978 0.29142 0.29681 0.32192 0.32261 Eigenvalues --- 0.32274 0.32355 0.32398 0.32515 0.32589 Eigenvalues --- 0.33581 0.33723 0.33943 0.35775 0.38978 Eigenvalues --- 0.42444 0.55997 Eigenvectors required to have negative eigenvalues: D33 D30 D32 D29 D34 1 -0.24863 -0.24839 -0.24677 -0.24653 -0.24423 D31 D27 D26 D28 D38 1 -0.24399 -0.24144 -0.23958 -0.23704 0.17528 RFO step: Lambda0=7.275543161D-04 Lambda=-1.35046456D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11722071 RMS(Int)= 0.00742585 Iteration 2 RMS(Cart)= 0.00925859 RMS(Int)= 0.00165750 Iteration 3 RMS(Cart)= 0.00003962 RMS(Int)= 0.00165706 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00165706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80238 -0.00205 0.00000 0.00454 0.00478 2.80717 R2 2.12680 -0.00074 0.00000 -0.00601 -0.00601 2.12079 R3 2.12231 -0.00006 0.00000 0.00107 0.00107 2.12338 R4 2.86605 -0.00155 0.00000 -0.00325 -0.00298 2.86307 R5 2.52477 -0.00142 0.00000 0.00191 0.00184 2.52661 R6 2.08015 -0.00038 0.00000 -0.00312 -0.00312 2.07703 R7 2.79480 0.00018 0.00000 -0.00091 -0.00123 2.79357 R8 2.08113 0.00005 0.00000 -0.00200 -0.00200 2.07913 R9 2.12180 0.00057 0.00000 0.00068 0.00068 2.12248 R10 2.13075 0.00010 0.00000 -0.00303 -0.00303 2.12772 R11 2.86504 0.00130 0.00000 0.01968 0.01944 2.88448 R12 2.12167 -0.00015 0.00000 -0.00032 -0.00032 2.12135 R13 2.12493 -0.00050 0.00000 -0.00348 -0.00348 2.12145 R14 2.86528 -0.00109 0.00000 -0.00113 -0.00103 2.86424 R15 2.12207 0.00017 0.00000 0.00049 0.00049 2.12256 R16 2.12517 -0.00005 0.00000 -0.00261 -0.00261 2.12256 A1 1.90046 0.00005 0.00000 0.03189 0.03363 1.93409 A2 1.91328 -0.00024 0.00000 -0.00821 -0.00785 1.90544 A3 1.96155 0.00053 0.00000 -0.02676 -0.03125 1.93029 A4 1.86613 0.00013 0.00000 0.00487 0.00438 1.87051 A5 1.89373 -0.00010 0.00000 0.01247 0.01434 1.90808 A6 1.92594 -0.00038 0.00000 -0.01175 -0.01149 1.91445 A7 2.13167 0.00025 0.00000 -0.02430 -0.02932 2.10235 A8 2.02821 -0.00020 0.00000 0.01499 0.01747 2.04568 A9 2.12330 -0.00005 0.00000 0.00936 0.01183 2.13513 A10 2.15017 -0.00003 0.00000 -0.02009 -0.02569 2.12447 A11 2.11810 -0.00001 0.00000 0.01082 0.01341 2.13151 A12 2.01492 0.00004 0.00000 0.00919 0.01176 2.02668 A13 1.91073 -0.00016 0.00000 -0.00149 0.00043 1.91116 A14 1.86752 0.00026 0.00000 0.00280 0.00446 1.87198 A15 2.02120 -0.00053 0.00000 -0.00945 -0.01529 2.00591 A16 1.85452 -0.00006 0.00000 0.00333 0.00262 1.85713 A17 1.90851 0.00023 0.00000 -0.00482 -0.00278 1.90573 A18 1.89380 0.00030 0.00000 0.01106 0.01221 1.90601 A19 1.89725 -0.00033 0.00000 -0.00847 -0.00770 1.88955 A20 1.89100 -0.00001 0.00000 0.01156 0.01334 1.90434 A21 2.01639 0.00021 0.00000 -0.02088 -0.02556 1.99083 A22 1.86105 0.00014 0.00000 0.00578 0.00516 1.86621 A23 1.90663 -0.00008 0.00000 -0.00643 -0.00577 1.90086 A24 1.88542 0.00008 0.00000 0.02080 0.02257 1.90799 A25 2.04274 -0.00046 0.00000 -0.01267 -0.01838 2.02436 A26 1.89328 0.00009 0.00000 -0.00173 -0.00029 1.89299 A27 1.88882 0.00039 0.00000 0.00704 0.00902 1.89784 A28 1.90044 -0.00008 0.00000 0.00107 0.00291 1.90335 A29 1.87594 0.00014 0.00000 0.00628 0.00785 1.88378 A30 1.85381 -0.00004 0.00000 0.00130 0.00047 1.85428 D1 2.58414 0.00024 0.00000 0.18840 0.18754 2.77168 D2 -0.56194 0.00036 0.00000 0.19977 0.19933 -0.36261 D3 -1.66307 0.00029 0.00000 0.20784 0.20780 -1.45527 D4 1.47404 0.00041 0.00000 0.21921 0.21960 1.69363 D5 0.48547 0.00000 0.00000 0.16821 0.16729 0.65276 D6 -2.66061 0.00012 0.00000 0.17958 0.17909 -2.48152 D7 1.41087 -0.00042 0.00000 -0.16834 -0.16823 1.24264 D8 -2.85635 -0.00044 0.00000 -0.15984 -0.15914 -3.01549 D9 -0.73906 -0.00020 0.00000 -0.13818 -0.13732 -0.87638 D10 -0.69169 -0.00075 0.00000 -0.19981 -0.19989 -0.89158 D11 1.32427 -0.00076 0.00000 -0.19131 -0.19080 1.13348 D12 -2.84162 -0.00053 0.00000 -0.16965 -0.16898 -3.01060 D13 -2.73090 -0.00063 0.00000 -0.20637 -0.20699 -2.93789 D14 -0.71493 -0.00065 0.00000 -0.19787 -0.19790 -0.91283 D15 1.40236 -0.00041 0.00000 -0.17621 -0.17608 1.22628 D16 0.05313 0.00032 0.00000 -0.00539 -0.00546 0.04767 D17 -3.09139 -0.00041 0.00000 -0.03899 -0.03860 -3.12999 D18 -3.08373 0.00019 0.00000 -0.01738 -0.01788 -3.10161 D19 0.05493 -0.00054 0.00000 -0.05098 -0.05102 0.00391 D20 -2.49061 0.00001 0.00000 -0.17134 -0.17036 -2.66097 D21 1.78985 0.00002 0.00000 -0.17599 -0.17603 1.61382 D22 -0.32374 -0.00022 0.00000 -0.18618 -0.18508 -0.50882 D23 0.65375 0.00070 0.00000 -0.13957 -0.13912 0.51464 D24 -1.34897 0.00071 0.00000 -0.14421 -0.14478 -1.49375 D25 2.82062 0.00047 0.00000 -0.15441 -0.15383 2.66679 D26 0.02923 0.00017 0.00000 0.19990 0.19935 0.22858 D27 2.18688 -0.00020 0.00000 0.19052 0.18961 2.37648 D28 -2.09209 0.00000 0.00000 0.19481 0.19473 -1.89736 D29 2.19725 -0.00026 0.00000 0.18681 0.18638 2.38362 D30 -1.92829 -0.00063 0.00000 0.17743 0.17663 -1.75166 D31 0.07592 -0.00043 0.00000 0.18172 0.18176 0.25768 D32 -2.07019 -0.00004 0.00000 0.19424 0.19472 -1.87547 D33 0.08746 -0.00041 0.00000 0.18486 0.18497 0.27243 D34 2.09167 -0.00021 0.00000 0.18916 0.19010 2.28177 D35 0.49375 -0.00021 0.00000 -0.04653 -0.04717 0.44657 D36 -1.66024 0.00009 0.00000 -0.03563 -0.03565 -1.69589 D37 2.62178 0.00010 0.00000 -0.04097 -0.04182 2.57996 D38 -1.65122 0.00014 0.00000 -0.01507 -0.01495 -1.66617 D39 2.47798 0.00044 0.00000 -0.00418 -0.00342 2.47455 D40 0.47682 0.00045 0.00000 -0.00951 -0.00960 0.46722 D41 2.61405 -0.00002 0.00000 -0.02981 -0.03036 2.58369 D42 0.46005 0.00027 0.00000 -0.01892 -0.01883 0.44122 D43 -1.54111 0.00029 0.00000 -0.02426 -0.02500 -1.56611 Item Value Threshold Converged? Maximum Force 0.002048 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.448916 0.001800 NO RMS Displacement 0.119284 0.001200 NO Predicted change in Energy=-4.988299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053386 1.424343 -0.262521 2 6 0 1.199863 0.816383 0.253645 3 6 0 1.326336 -0.512343 0.331929 4 6 0 0.262809 -1.423618 -0.141193 5 1 0 -0.153356 2.487038 0.084155 6 1 0 -0.018981 1.443564 -1.385476 7 1 0 1.998826 1.502507 0.568217 8 1 0 2.237679 -0.991494 0.719698 9 1 0 0.311175 -2.387020 0.434153 10 1 0 0.495502 -1.680892 -1.212365 11 6 0 -1.259460 0.631257 0.197743 12 1 0 -1.394687 0.803791 1.298702 13 1 0 -2.177438 1.030038 -0.310752 14 6 0 -1.152856 -0.859157 -0.056478 15 1 0 -1.692628 -1.108102 -1.009513 16 1 0 -1.704589 -1.390456 0.765056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485488 0.000000 3 C 2.451071 1.337025 0.000000 4 C 2.868027 2.459995 1.478295 0.000000 5 H 1.122274 2.156622 3.353679 3.939188 0.000000 6 H 1.123646 2.136740 2.930005 3.138213 1.807404 7 H 2.215357 1.099119 2.137216 3.475518 2.415679 8 H 3.471311 2.136045 1.100227 2.197266 4.268624 9 H 3.891625 3.329286 2.134343 1.123168 4.908639 10 H 3.293321 2.980217 2.107282 1.125942 4.412892 11 C 1.515072 2.466915 2.830577 2.579669 2.163398 12 H 2.149788 2.797140 3.173456 3.127609 2.418542 13 H 2.160880 3.430795 3.881804 3.464676 2.525017 14 C 2.542766 2.904978 2.533285 1.526401 3.495110 15 H 3.107795 3.696717 3.356864 2.162698 4.060850 16 H 3.421327 3.683412 3.185151 2.166343 4.231419 6 7 8 9 10 6 H 0.000000 7 H 2.809259 0.000000 8 H 3.931130 2.509988 0.000000 9 H 4.253637 4.241999 2.395923 0.000000 10 H 3.171259 3.945185 2.691342 1.801004 0.000000 11 C 2.169150 3.393045 3.890468 3.410687 3.227124 12 H 3.083291 3.540867 4.092967 3.720039 4.006485 13 H 2.446420 4.293832 4.964039 4.292361 3.912372 14 C 2.890403 3.987580 3.480761 2.172205 2.174491 15 H 3.074645 4.788668 4.295473 2.781192 2.270936 16 H 3.936716 4.703537 3.962664 2.272871 2.972364 11 12 13 14 15 11 C 0.000000 12 H 1.122571 0.000000 13 H 1.122620 1.803948 0.000000 14 C 1.515693 2.158794 2.164134 0.000000 15 H 2.161128 3.011970 2.301076 1.123211 0.000000 16 H 2.146464 2.279372 2.690676 1.123212 1.796932 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 -1.419042 -0.070965 -0.306904 2 6 0 -0.806575 1.222608 0.090875 3 6 0 0.522399 1.348668 0.165538 4 6 0 1.430009 0.239684 -0.197443 5 1 0 -2.484428 -0.131388 0.040662 6 1 0 -1.431195 -0.144228 -1.428094 7 1 0 -1.489695 2.051812 0.322884 8 1 0 1.004752 2.290320 0.467409 9 1 0 2.390159 0.337648 0.377033 10 1 0 1.695241 0.367232 -1.284241 11 6 0 -0.636191 -1.231737 0.272054 12 1 0 -0.816270 -1.259881 1.379729 13 1 0 -1.037479 -2.192006 -0.148813 14 6 0 0.856373 -1.158211 0.018731 15 1 0 1.107820 -1.788194 -0.876534 16 1 0 1.379254 -1.631598 0.892862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7006942 4.6275574 2.5853716 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0736364959 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004826 0.002768 -0.001975 Ang= 0.68 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) = -0.114038066418E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001577657 -0.000147635 -0.000206087 2 6 -0.000606950 0.001703002 0.000039911 3 6 0.001130555 0.002074020 0.000436171 4 6 -0.005041590 -0.000734129 0.000086099 5 1 0.000659782 -0.000584884 0.000137031 6 1 0.000302522 0.000039429 -0.000214701 7 1 -0.000336640 -0.000012475 -0.000182672 8 1 0.000135640 0.000366751 -0.000057089 9 1 -0.000758999 0.000196018 0.000247077 10 1 -0.000950020 -0.000122022 -0.000390093 11 6 -0.000444792 -0.000338356 0.000733358 12 1 -0.000105040 0.000042937 0.000457917 13 1 0.000368225 -0.000469052 0.000179105 14 6 0.002735232 -0.001874295 -0.001041390 15 1 0.000985022 0.000181445 -0.000119460 16 1 0.000349397 -0.000320753 -0.000105177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005041590 RMS 0.001073679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004950709 RMS 0.000756377 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 18 19 20 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 --- -0.00076 0.00172 0.00972 0.01459 0.01876 Eigenvalues --- 0.03056 0.03128 0.03840 0.04470 0.04921 Eigenvalues --- 0.05263 0.05708 0.05901 0.07856 0.08249 Eigenvalues --- 0.08420 0.09036 0.09747 0.10215 0.11940 Eigenvalues --- 0.12672 0.15995 0.16081 0.20065 0.20590 Eigenvalues --- 0.21975 0.29008 0.29685 0.32189 0.32236 Eigenvalues --- 0.32268 0.32343 0.32392 0.32513 0.32522 Eigenvalues --- 0.33556 0.33718 0.33900 0.35519 0.38810 Eigenvalues --- 0.42401 0.55844 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D32 D31 1 -0.24745 -0.24571 -0.24335 -0.24205 -0.24161 D29 D27 D28 D26 D40 1 -0.23794 -0.23421 -0.23247 -0.22881 0.18550 RFO step: Lambda0=3.219809983D-04 Lambda=-1.78415186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05806056 RMS(Int)= 0.00182948 Iteration 2 RMS(Cart)= 0.00223307 RMS(Int)= 0.00042056 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00042056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80717 -0.00230 0.00000 -0.00183 -0.00154 2.80563 R2 2.12079 -0.00057 0.00000 -0.00176 -0.00176 2.11903 R3 2.12338 0.00022 0.00000 0.00192 0.00192 2.12531 R4 2.86307 0.00120 0.00000 0.00769 0.00783 2.87090 R5 2.52661 -0.00003 0.00000 0.00184 0.00205 2.52866 R6 2.07703 -0.00030 0.00000 -0.00088 -0.00088 2.07615 R7 2.79357 0.00325 0.00000 0.00825 0.00818 2.80175 R8 2.07913 -0.00007 0.00000 -0.00158 -0.00158 2.07755 R9 2.12248 -0.00007 0.00000 -0.00013 -0.00013 2.12235 R10 2.12772 0.00020 0.00000 -0.00039 -0.00039 2.12733 R11 2.88448 -0.00495 0.00000 -0.01779 -0.01812 2.86636 R12 2.12135 0.00047 0.00000 0.00209 0.00209 2.12344 R13 2.12145 -0.00055 0.00000 -0.00126 -0.00126 2.12019 R14 2.86424 0.00028 0.00000 0.00454 0.00432 2.86857 R15 2.12256 -0.00041 0.00000 -0.00042 -0.00042 2.12214 R16 2.12256 -0.00010 0.00000 0.00060 0.00060 2.12316 A1 1.93409 -0.00065 0.00000 -0.00551 -0.00528 1.92881 A2 1.90544 0.00004 0.00000 0.00159 0.00163 1.90707 A3 1.93029 0.00000 0.00000 -0.00489 -0.00534 1.92496 A4 1.87051 0.00005 0.00000 0.00254 0.00248 1.87298 A5 1.90808 0.00051 0.00000 0.00097 0.00117 1.90925 A6 1.91445 0.00005 0.00000 0.00565 0.00567 1.92012 A7 2.10235 -0.00071 0.00000 -0.01211 -0.01273 2.08962 A8 2.04568 0.00012 0.00000 0.00548 0.00579 2.05146 A9 2.13513 0.00059 0.00000 0.00664 0.00695 2.14209 A10 2.12447 0.00034 0.00000 -0.01023 -0.01128 2.11320 A11 2.13151 -0.00057 0.00000 0.00305 0.00345 2.13496 A12 2.02668 0.00023 0.00000 0.00790 0.00830 2.03498 A13 1.91116 0.00065 0.00000 0.01133 0.01187 1.92303 A14 1.87198 0.00048 0.00000 0.00086 0.00133 1.87330 A15 2.00591 -0.00008 0.00000 -0.00607 -0.00783 1.99808 A16 1.85713 0.00026 0.00000 0.00376 0.00351 1.86065 A17 1.90573 -0.00062 0.00000 -0.00168 -0.00104 1.90469 A18 1.90601 -0.00065 0.00000 -0.00751 -0.00718 1.89883 A19 1.88955 -0.00001 0.00000 0.00186 0.00227 1.89182 A20 1.90434 0.00008 0.00000 -0.00239 -0.00201 1.90232 A21 1.99083 0.00022 0.00000 0.00253 0.00119 1.99202 A22 1.86621 0.00005 0.00000 -0.00089 -0.00108 1.86512 A23 1.90086 0.00008 0.00000 0.00231 0.00258 1.90344 A24 1.90799 -0.00042 0.00000 -0.00355 -0.00304 1.90495 A25 2.02436 0.00020 0.00000 -0.00227 -0.00423 2.02013 A26 1.89299 -0.00055 0.00000 -0.00475 -0.00412 1.88887 A27 1.89784 -0.00027 0.00000 -0.00215 -0.00159 1.89625 A28 1.90335 0.00033 0.00000 0.00477 0.00534 1.90869 A29 1.88378 0.00005 0.00000 0.00127 0.00185 1.88564 A30 1.85428 0.00026 0.00000 0.00370 0.00340 1.85768 D1 2.77168 0.00000 0.00000 0.04622 0.04613 2.81781 D2 -0.36261 -0.00002 0.00000 0.04428 0.04426 -0.31835 D3 -1.45527 -0.00030 0.00000 0.04704 0.04702 -1.40825 D4 1.69363 -0.00032 0.00000 0.04510 0.04514 1.73878 D5 0.65276 -0.00021 0.00000 0.05200 0.05173 0.70449 D6 -2.48152 -0.00023 0.00000 0.05006 0.04986 -2.43167 D7 1.24264 -0.00023 0.00000 0.01003 0.01012 1.25276 D8 -3.01549 -0.00013 0.00000 0.00871 0.00899 -3.00650 D9 -0.87638 -0.00047 0.00000 0.00407 0.00437 -0.87201 D10 -0.89158 0.00024 0.00000 0.01947 0.01940 -0.87218 D11 1.13348 0.00033 0.00000 0.01815 0.01827 1.15175 D12 -3.01060 0.00000 0.00000 0.01351 0.01364 -2.99695 D13 -2.93789 -0.00015 0.00000 0.01256 0.01240 -2.92549 D14 -0.91283 -0.00005 0.00000 0.01123 0.01127 -0.90156 D15 1.22628 -0.00038 0.00000 0.00659 0.00664 1.23292 D16 0.04767 -0.00029 0.00000 -0.02053 -0.02064 0.02704 D17 -3.12999 -0.00023 0.00000 0.00480 0.00485 -3.12513 D18 -3.10161 -0.00027 0.00000 -0.01850 -0.01867 -3.12028 D19 0.00391 -0.00021 0.00000 0.00683 0.00682 0.01073 D20 -2.66097 0.00037 0.00000 -0.07433 -0.07398 -2.73495 D21 1.61382 -0.00053 0.00000 -0.08498 -0.08498 1.52884 D22 -0.50882 0.00001 0.00000 -0.07205 -0.07175 -0.58057 D23 0.51464 0.00033 0.00000 -0.09816 -0.09800 0.41664 D24 -1.49375 -0.00057 0.00000 -0.10880 -0.10900 -1.60275 D25 2.66679 -0.00003 0.00000 -0.09587 -0.09577 2.57102 D26 0.22858 -0.00039 0.00000 0.12312 0.12307 0.35165 D27 2.37648 -0.00025 0.00000 0.12401 0.12383 2.50032 D28 -1.89736 -0.00038 0.00000 0.12472 0.12483 -1.77253 D29 2.38362 -0.00008 0.00000 0.13234 0.13222 2.51585 D30 -1.75166 0.00006 0.00000 0.13323 0.13299 -1.61867 D31 0.25768 -0.00007 0.00000 0.13394 0.13398 0.39166 D32 -1.87547 -0.00047 0.00000 0.13172 0.13186 -1.74361 D33 0.27243 -0.00033 0.00000 0.13261 0.13263 0.40506 D34 2.28177 -0.00046 0.00000 0.13332 0.13362 2.41539 D35 0.44657 0.00006 0.00000 -0.09190 -0.09190 0.35467 D36 -1.69589 0.00038 0.00000 -0.08778 -0.08764 -1.78353 D37 2.57996 -0.00012 0.00000 -0.09528 -0.09545 2.48452 D38 -1.66617 -0.00012 0.00000 -0.09765 -0.09751 -1.76368 D39 2.47455 0.00020 0.00000 -0.09353 -0.09325 2.38130 D40 0.46722 -0.00031 0.00000 -0.10103 -0.10106 0.36616 D41 2.58369 0.00000 0.00000 -0.09591 -0.09597 2.48772 D42 0.44122 0.00032 0.00000 -0.09179 -0.09171 0.34951 D43 -1.56611 -0.00018 0.00000 -0.09929 -0.09951 -1.66562 Item Value Threshold Converged? Maximum Force 0.004951 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.224038 0.001800 NO RMS Displacement 0.058214 0.001200 NO Predicted change in Energy= 1.297368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040313 1.413533 -0.278045 2 6 0 1.197105 0.814990 0.283028 3 6 0 1.322988 -0.515905 0.341374 4 6 0 0.259048 -1.408743 -0.177321 5 1 0 -0.139683 2.483420 0.042698 6 1 0 0.019495 1.404958 -1.401084 7 1 0 1.976378 1.501676 0.641117 8 1 0 2.213606 -1.004265 0.762044 9 1 0 0.323912 -2.415806 0.315597 10 1 0 0.463062 -1.572690 -1.272208 11 6 0 -1.259279 0.633207 0.183720 12 1 0 -1.423683 0.845424 1.274857 13 1 0 -2.163622 1.012323 -0.361455 14 6 0 -1.148850 -0.867214 -0.018294 15 1 0 -1.744235 -1.165937 -0.922385 16 1 0 -1.631117 -1.373133 0.861355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484675 0.000000 3 C 2.442335 1.338108 0.000000 4 C 2.839895 2.457002 1.482623 0.000000 5 H 1.121342 2.151376 3.350308 3.918715 0.000000 6 H 1.124663 2.138004 2.902579 3.077644 1.809122 7 H 2.218033 1.098651 2.141821 3.477011 2.408245 8 H 3.465210 2.138322 1.099391 2.205970 4.268416 9 H 3.892160 3.346874 2.146728 1.123099 4.928672 10 H 3.187362 2.942549 2.111850 1.125734 4.306310 11 C 1.519215 2.465102 2.830798 2.570064 2.167179 12 H 2.155914 2.802352 3.204498 3.165703 2.418657 13 H 2.162492 3.427650 3.871162 3.429985 2.534520 14 C 2.549144 2.902431 2.522451 1.516813 3.499840 15 H 3.157878 3.745474 3.380456 2.151097 4.101680 16 H 3.405055 3.622317 3.119608 2.157044 4.215160 6 7 8 9 10 6 H 0.000000 7 H 2.830077 0.000000 8 H 3.911215 2.520048 0.000000 9 H 4.199750 4.264185 2.400564 0.000000 10 H 3.013262 3.924623 2.743299 1.803145 0.000000 11 C 2.177720 3.381261 3.882873 3.438076 3.154705 12 H 3.091359 3.520328 4.112687 3.822288 3.986806 13 H 2.449692 4.287683 4.948636 4.289323 3.796213 14 C 2.905151 3.976621 3.454536 2.163018 2.160615 15 H 3.154266 4.837734 4.304410 2.715143 2.271560 16 H 3.944735 4.618122 3.863653 2.281919 2.996247 11 12 13 14 15 11 C 0.000000 12 H 1.123675 0.000000 13 H 1.121954 1.803574 0.000000 14 C 1.517982 2.163538 2.163372 0.000000 15 H 2.166927 2.996030 2.288087 1.122987 0.000000 16 H 2.150082 2.266275 2.732988 1.123529 1.799293 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 -1.389759 -0.236556 -0.326264 2 6 0 -0.952324 1.112117 0.114182 3 6 0 0.353064 1.400807 0.170338 4 6 0 1.375059 0.405424 -0.233281 5 1 0 -2.446583 -0.431005 -0.005762 6 1 0 -1.366216 -0.285862 -1.449599 7 1 0 -1.732947 1.835149 0.387833 8 1 0 0.724724 2.380001 0.504563 9 1 0 2.357580 0.637568 0.258768 10 1 0 1.535318 0.519866 -1.341657 11 6 0 -0.480478 -1.302997 0.260187 12 1 0 -0.693253 -1.384420 1.360524 13 1 0 -0.739612 -2.294863 -0.195697 14 6 0 1.000161 -1.034739 0.060151 15 1 0 1.384666 -1.675514 -0.778099 16 1 0 1.541987 -1.365252 0.987245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119670 4.6295146 2.6045970 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1774506118 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998068 0.000952 0.000525 -0.062118 Ang= 7.12 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) = -0.111552083139E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420234 -0.000422025 0.001285221 2 6 0.000120408 -0.000633024 -0.000966411 3 6 -0.000621548 0.000487861 0.002048202 4 6 0.002347449 -0.000981858 -0.001061558 5 1 -0.000131797 -0.000033156 -0.000115114 6 1 -0.000270777 -0.000290531 0.000825484 7 1 -0.000214202 -0.000239773 -0.000381525 8 1 0.000239479 0.000096953 -0.000595342 9 1 0.000258842 0.000594801 0.000320025 10 1 0.000177407 -0.000518222 -0.000636648 11 6 0.000025060 0.000301102 -0.001177542 12 1 0.000431305 -0.000199276 -0.000586305 13 1 0.000161852 0.000027497 0.000112722 14 6 -0.001939713 0.001298732 0.001123880 15 1 0.000051972 0.000503014 0.000005544 16 1 -0.000215503 0.000007906 -0.000200632 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347449 RMS 0.000759495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587549 RMS 0.000427019 Search for a saddle point. Step number 25 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 19 20 24 25 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 0 Eigenvalues --- -0.00080 0.00193 0.00961 0.01472 0.01884 Eigenvalues --- 0.03072 0.03160 0.03833 0.04534 0.04922 Eigenvalues --- 0.05273 0.05779 0.05903 0.07842 0.08250 Eigenvalues --- 0.08365 0.09014 0.09667 0.10187 0.11900 Eigenvalues --- 0.12649 0.16000 0.16081 0.19992 0.20609 Eigenvalues --- 0.21975 0.28983 0.29638 0.32182 0.32214 Eigenvalues --- 0.32268 0.32334 0.32388 0.32484 0.32522 Eigenvalues --- 0.33541 0.33716 0.33887 0.35372 0.38765 Eigenvalues --- 0.42389 0.55791 Eigenvectors required to have negative eigenvalues: D28 D34 D26 D27 D32 1 -0.24155 -0.24133 -0.24046 -0.24031 -0.24024 D33 D31 D29 D30 D37 1 -0.24009 -0.22895 -0.22785 -0.22770 0.20553 RFO step: Lambda0=9.436918688D-05 Lambda=-1.41417703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03335602 RMS(Int)= 0.00064068 Iteration 2 RMS(Cart)= 0.00077042 RMS(Int)= 0.00021285 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00021285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80563 -0.00026 0.00000 -0.00196 -0.00184 2.80379 R2 2.11903 -0.00005 0.00000 -0.00001 -0.00001 2.11902 R3 2.12531 -0.00084 0.00000 -0.00258 -0.00258 2.12273 R4 2.87090 -0.00147 0.00000 -0.00536 -0.00529 2.86561 R5 2.52866 -0.00073 0.00000 -0.00251 -0.00234 2.52632 R6 2.07615 -0.00043 0.00000 -0.00191 -0.00191 2.07424 R7 2.80175 -0.00013 0.00000 -0.00307 -0.00302 2.79874 R8 2.07755 -0.00008 0.00000 -0.00083 -0.00083 2.07672 R9 2.12235 -0.00038 0.00000 -0.00120 -0.00120 2.12115 R10 2.12733 0.00073 0.00000 0.00067 0.00067 2.12800 R11 2.86636 0.00259 0.00000 0.01100 0.01080 2.87716 R12 2.12344 -0.00067 0.00000 -0.00253 -0.00253 2.12091 R13 2.12019 -0.00018 0.00000 -0.00007 -0.00007 2.12012 R14 2.86857 -0.00076 0.00000 -0.00373 -0.00392 2.86465 R15 2.12214 -0.00017 0.00000 -0.00109 -0.00109 2.12105 R16 2.12316 -0.00007 0.00000 -0.00123 -0.00123 2.12193 A1 1.92881 -0.00003 0.00000 0.00660 0.00665 1.93546 A2 1.90707 -0.00013 0.00000 -0.00852 -0.00846 1.89861 A3 1.92496 0.00063 0.00000 0.01145 0.01115 1.93611 A4 1.87298 0.00016 0.00000 -0.00091 -0.00093 1.87206 A5 1.90925 -0.00015 0.00000 0.00221 0.00220 1.91144 A6 1.92012 -0.00050 0.00000 -0.01132 -0.01126 1.90886 A7 2.08962 0.00044 0.00000 0.00099 0.00085 2.09048 A8 2.05146 -0.00025 0.00000 -0.00064 -0.00057 2.05089 A9 2.14209 -0.00018 0.00000 -0.00034 -0.00028 2.14181 A10 2.11320 -0.00030 0.00000 -0.00718 -0.00754 2.10565 A11 2.13496 0.00008 0.00000 0.00270 0.00263 2.13759 A12 2.03498 0.00021 0.00000 0.00418 0.00410 2.03908 A13 1.92303 -0.00021 0.00000 -0.00517 -0.00510 1.91793 A14 1.87330 0.00024 0.00000 0.00904 0.00936 1.88266 A15 1.99808 -0.00046 0.00000 -0.01121 -0.01195 1.98613 A16 1.86065 -0.00006 0.00000 0.00410 0.00402 1.86467 A17 1.90469 0.00039 0.00000 -0.00209 -0.00184 1.90285 A18 1.89883 0.00014 0.00000 0.00676 0.00684 1.90567 A19 1.89182 -0.00017 0.00000 -0.00299 -0.00272 1.88910 A20 1.90232 0.00005 0.00000 -0.00095 -0.00078 1.90155 A21 1.99202 -0.00003 0.00000 0.00387 0.00309 1.99511 A22 1.86512 0.00008 0.00000 0.00073 0.00062 1.86574 A23 1.90344 -0.00006 0.00000 -0.00518 -0.00500 1.89844 A24 1.90495 0.00014 0.00000 0.00429 0.00458 1.90953 A25 2.02013 -0.00007 0.00000 0.00294 0.00187 2.02200 A26 1.88887 0.00014 0.00000 -0.00014 0.00022 1.88909 A27 1.89625 0.00021 0.00000 -0.00119 -0.00092 1.89534 A28 1.90869 -0.00023 0.00000 -0.00317 -0.00292 1.90578 A29 1.88564 -0.00004 0.00000 0.00048 0.00086 1.88650 A30 1.85768 0.00000 0.00000 0.00099 0.00083 1.85851 D1 2.81781 -0.00001 0.00000 0.01280 0.01277 2.83058 D2 -0.31835 0.00008 0.00000 0.01208 0.01214 -0.30621 D3 -1.40825 0.00009 0.00000 0.01042 0.01040 -1.39784 D4 1.73878 0.00018 0.00000 0.00970 0.00977 1.74855 D5 0.70449 -0.00022 0.00000 -0.00186 -0.00200 0.70250 D6 -2.43167 -0.00012 0.00000 -0.00258 -0.00263 -2.43430 D7 1.25276 0.00004 0.00000 0.03623 0.03627 1.28903 D8 -3.00650 0.00007 0.00000 0.03495 0.03512 -2.97138 D9 -0.87201 0.00027 0.00000 0.04248 0.04262 -0.82940 D10 -0.87218 -0.00023 0.00000 0.01921 0.01917 -0.85302 D11 1.15175 -0.00020 0.00000 0.01794 0.01801 1.16975 D12 -2.99695 0.00000 0.00000 0.02546 0.02551 -2.97144 D13 -2.92549 -0.00004 0.00000 0.02566 0.02558 -2.89992 D14 -0.90156 -0.00001 0.00000 0.02439 0.02442 -0.87714 D15 1.23292 0.00019 0.00000 0.03191 0.03192 1.26484 D16 0.02704 0.00067 0.00000 0.00859 0.00865 0.03569 D17 -3.12513 0.00012 0.00000 -0.02680 -0.02662 3.13144 D18 -3.12028 0.00057 0.00000 0.00935 0.00932 -3.11096 D19 0.01073 0.00002 0.00000 -0.02604 -0.02595 -0.01521 D20 -2.73495 -0.00010 0.00000 -0.02939 -0.02921 -2.76416 D21 1.52884 -0.00004 0.00000 -0.03661 -0.03652 1.49232 D22 -0.58057 -0.00009 0.00000 -0.04454 -0.04424 -0.62481 D23 0.41664 0.00043 0.00000 0.00405 0.00414 0.42077 D24 -1.60275 0.00048 0.00000 -0.00316 -0.00318 -1.60593 D25 2.57102 0.00043 0.00000 -0.01110 -0.01089 2.56012 D26 0.35165 0.00011 0.00000 0.08148 0.08153 0.43318 D27 2.50032 -0.00013 0.00000 0.07926 0.07919 2.57951 D28 -1.77253 0.00005 0.00000 0.07973 0.07981 -1.69272 D29 2.51585 -0.00020 0.00000 0.06490 0.06495 2.58079 D30 -1.61867 -0.00044 0.00000 0.06269 0.06261 -1.55606 D31 0.39166 -0.00026 0.00000 0.06316 0.06323 0.45489 D32 -1.74361 0.00001 0.00000 0.07238 0.07253 -1.67108 D33 0.40506 -0.00023 0.00000 0.07016 0.07019 0.47525 D34 2.41539 -0.00005 0.00000 0.07063 0.07081 2.48620 D35 0.35467 -0.00024 0.00000 -0.08188 -0.08185 0.27283 D36 -1.78353 -0.00020 0.00000 -0.08129 -0.08117 -1.86470 D37 2.48452 -0.00005 0.00000 -0.08105 -0.08109 2.40343 D38 -1.76368 0.00004 0.00000 -0.07685 -0.07676 -1.84044 D39 2.38130 0.00009 0.00000 -0.07625 -0.07609 2.30521 D40 0.36616 0.00023 0.00000 -0.07601 -0.07601 0.29016 D41 2.48772 -0.00010 0.00000 -0.07722 -0.07724 2.41048 D42 0.34951 -0.00005 0.00000 -0.07663 -0.07657 0.27294 D43 -1.66562 0.00009 0.00000 -0.07639 -0.07649 -1.74211 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.112737 0.001800 NO RMS Displacement 0.033348 0.001200 NO Predicted change in Energy=-2.028500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036179 1.409406 -0.268424 2 6 0 1.195130 0.806887 0.299215 3 6 0 1.321221 -0.523080 0.349298 4 6 0 0.262776 -1.402851 -0.197639 5 1 0 -0.137843 2.481345 0.044633 6 1 0 0.037683 1.395061 -1.389199 7 1 0 1.970342 1.490627 0.668484 8 1 0 2.217187 -1.016112 0.751616 9 1 0 0.336727 -2.422613 0.265544 10 1 0 0.454960 -1.530507 -1.299838 11 6 0 -1.266809 0.636297 0.164439 12 1 0 -1.467256 0.870627 1.243581 13 1 0 -2.151850 1.003819 -0.418940 14 6 0 -1.147604 -0.866541 0.005546 15 1 0 -1.777501 -1.196905 -0.862727 16 1 0 -1.586172 -1.349621 0.919409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483699 0.000000 3 C 2.441028 1.336870 0.000000 4 C 2.828988 2.449304 1.481027 0.000000 5 H 1.121336 2.155328 3.353843 3.912311 0.000000 6 H 1.123298 2.129876 2.889483 3.049393 1.807400 7 H 2.215969 1.097640 2.139686 3.469606 2.411463 8 H 3.464286 2.138363 1.098952 2.206892 4.275301 9 H 3.886972 3.341805 2.141137 1.122462 4.931818 10 H 3.154064 2.927154 2.117774 1.126087 4.272467 11 C 1.516416 2.471520 2.841871 2.574657 2.166361 12 H 2.150447 2.825631 3.243110 3.199817 2.408159 13 H 2.159449 3.428820 3.870896 3.416352 2.540514 14 C 2.547599 2.893960 2.516193 1.522526 3.497069 15 H 3.190338 3.768531 3.394867 2.155804 4.128112 16 H 3.380185 3.573627 3.075895 2.160842 4.187982 6 7 8 9 10 6 H 0.000000 7 H 2.824599 0.000000 8 H 3.891926 2.520235 0.000000 9 H 4.171599 4.259637 2.398049 0.000000 10 H 2.956528 3.911256 2.752909 1.805617 0.000000 11 C 2.165921 3.385718 3.900444 3.455211 3.131076 12 H 3.077564 3.540086 4.168565 3.880250 3.991157 13 H 2.426629 4.290914 4.953667 4.289752 3.740889 14 C 2.909478 3.964507 3.449755 2.166148 2.170965 15 H 3.207858 4.859399 4.312345 2.691712 2.299182 16 H 3.936985 4.558373 3.821639 2.297040 3.020595 11 12 13 14 15 11 C 0.000000 12 H 1.122335 0.000000 13 H 1.121919 1.802882 0.000000 14 C 1.515909 2.157002 2.164936 0.000000 15 H 2.162523 2.967739 2.276021 1.122412 0.000000 16 H 2.148451 2.246937 2.765836 1.122877 1.798871 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 -1.403286 -0.081400 -0.322787 2 6 0 -0.820950 1.207786 0.124706 3 6 0 0.506882 1.354228 0.176061 4 6 0 1.404520 0.256900 -0.252380 5 1 0 -2.477683 -0.164014 -0.012560 6 1 0 -1.376496 -0.120170 -1.445096 7 1 0 -1.517400 2.007861 0.406927 8 1 0 0.985348 2.291888 0.491592 9 1 0 2.417869 0.389181 0.211889 10 1 0 1.543100 0.339071 -1.366883 11 6 0 -0.622008 -1.253028 0.239717 12 1 0 -0.866887 -1.347014 1.330972 13 1 0 -0.972958 -2.196474 -0.255707 14 6 0 0.881218 -1.132323 0.085701 15 1 0 1.228657 -1.842127 -0.711339 16 1 0 1.358201 -1.471176 1.044095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6937714 4.6551325 2.6086814 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2253654838 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998536 -0.000291 0.000625 0.054089 Ang= -6.20 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) = -0.110739189906E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171856 0.000552673 -0.000468356 2 6 -0.000153864 0.001380766 0.000729049 3 6 0.001494299 -0.000225012 -0.001084786 4 6 -0.002330294 -0.000611769 0.000701356 5 1 0.000192074 -0.000240566 0.000333548 6 1 0.000176891 0.000349568 -0.000887422 7 1 0.000298690 0.000347193 -0.000047739 8 1 -0.000108978 -0.000008046 0.000564121 9 1 -0.000316710 -0.000083443 -0.000140073 10 1 -0.000310299 0.000090323 0.000234050 11 6 -0.000080645 0.000556545 0.000484571 12 1 -0.000239769 0.000321361 0.000515306 13 1 0.000071819 -0.000082002 0.000037541 14 6 0.000896787 -0.001773504 -0.000721042 15 1 0.000207646 -0.000150170 -0.000277723 16 1 0.000030499 -0.000423916 0.000027599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330294 RMS 0.000654033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741258 RMS 0.000427778 Search for a saddle point. Step number 26 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 25 26 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 0 0 Eigenvalues --- -0.00132 0.00176 0.00997 0.01524 0.01902 Eigenvalues --- 0.03098 0.03157 0.03840 0.04507 0.04920 Eigenvalues --- 0.05275 0.05797 0.05911 0.07904 0.08246 Eigenvalues --- 0.08343 0.09077 0.09610 0.10212 0.11895 Eigenvalues --- 0.12646 0.15992 0.16080 0.20038 0.20711 Eigenvalues --- 0.21968 0.28990 0.29616 0.32173 0.32204 Eigenvalues --- 0.32272 0.32329 0.32387 0.32467 0.32526 Eigenvalues --- 0.33531 0.33716 0.33887 0.35351 0.38744 Eigenvalues --- 0.42393 0.55790 Eigenvectors required to have negative eigenvalues: D40 D39 D43 D38 D33 1 -0.22723 -0.21960 -0.21855 -0.21852 0.21541 D37 D30 D34 D42 D31 1 -0.21463 0.21354 0.21216 -0.21092 0.21029 RFO step: Lambda0=1.050939811D-06 Lambda=-1.51078877D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02004487 RMS(Int)= 0.00025537 Iteration 2 RMS(Cart)= 0.00028575 RMS(Int)= 0.00004565 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80379 0.00011 0.00000 0.00097 0.00098 2.80476 R2 2.11902 -0.00015 0.00000 0.00094 0.00094 2.11995 R3 2.12273 0.00089 0.00000 0.00290 0.00290 2.12562 R4 2.86561 0.00107 0.00000 0.00293 0.00293 2.86854 R5 2.52632 0.00150 0.00000 0.00264 0.00265 2.52896 R6 2.07424 0.00041 0.00000 0.00224 0.00224 2.07648 R7 2.79874 0.00174 0.00000 0.00329 0.00329 2.80203 R8 2.07672 0.00012 0.00000 0.00068 0.00068 2.07740 R9 2.12115 0.00000 0.00000 0.00017 0.00017 2.12132 R10 2.12800 -0.00029 0.00000 -0.00061 -0.00061 2.12739 R11 2.87716 -0.00167 0.00000 -0.00741 -0.00742 2.86974 R12 2.12091 0.00061 0.00000 0.00198 0.00198 2.12288 R13 2.12012 -0.00010 0.00000 0.00073 0.00073 2.12085 R14 2.86465 0.00166 0.00000 0.00544 0.00543 2.87008 R15 2.12105 0.00014 0.00000 0.00091 0.00091 2.12196 R16 2.12193 0.00019 0.00000 0.00151 0.00151 2.12344 A1 1.93546 -0.00020 0.00000 -0.01048 -0.01044 1.92502 A2 1.89861 0.00013 0.00000 0.00490 0.00487 1.90348 A3 1.93611 -0.00023 0.00000 0.00450 0.00433 1.94045 A4 1.87206 -0.00004 0.00000 -0.00062 -0.00061 1.87145 A5 1.91144 0.00018 0.00000 -0.00559 -0.00556 1.90589 A6 1.90886 0.00018 0.00000 0.00745 0.00744 1.91630 A7 2.09048 -0.00034 0.00000 0.00566 0.00556 2.09603 A8 2.05089 0.00005 0.00000 -0.00379 -0.00374 2.04714 A9 2.14181 0.00029 0.00000 -0.00185 -0.00180 2.14001 A10 2.10565 0.00016 0.00000 0.00622 0.00600 2.11166 A11 2.13759 -0.00015 0.00000 -0.00263 -0.00268 2.13491 A12 2.03908 0.00001 0.00000 -0.00253 -0.00259 2.03649 A13 1.91793 0.00033 0.00000 0.00442 0.00443 1.92236 A14 1.88266 -0.00010 0.00000 -0.00560 -0.00556 1.87710 A15 1.98613 0.00026 0.00000 0.00719 0.00707 1.99320 A16 1.86467 0.00007 0.00000 -0.00183 -0.00184 1.86283 A17 1.90285 -0.00034 0.00000 0.00057 0.00058 1.90342 A18 1.90567 -0.00023 0.00000 -0.00544 -0.00542 1.90025 A19 1.88910 -0.00007 0.00000 0.00129 0.00127 1.89038 A20 1.90155 -0.00016 0.00000 -0.00474 -0.00467 1.89687 A21 1.99511 0.00035 0.00000 0.00880 0.00867 2.00378 A22 1.86574 0.00000 0.00000 -0.00278 -0.00279 1.86295 A23 1.89844 0.00003 0.00000 0.00270 0.00269 1.90114 A24 1.90953 -0.00016 0.00000 -0.00590 -0.00584 1.90368 A25 2.02200 -0.00012 0.00000 0.00333 0.00319 2.02519 A26 1.88909 -0.00015 0.00000 -0.00121 -0.00119 1.88790 A27 1.89534 -0.00019 0.00000 -0.00275 -0.00270 1.89264 A28 1.90578 0.00025 0.00000 0.00143 0.00148 1.90726 A29 1.88650 0.00023 0.00000 -0.00044 -0.00041 1.88609 A30 1.85851 0.00000 0.00000 -0.00069 -0.00071 1.85781 D1 2.83058 -0.00017 0.00000 -0.03318 -0.03319 2.79739 D2 -0.30621 -0.00020 0.00000 -0.03739 -0.03739 -0.34360 D3 -1.39784 -0.00026 0.00000 -0.03708 -0.03709 -1.43493 D4 1.74855 -0.00029 0.00000 -0.04129 -0.04128 1.70726 D5 0.70250 -0.00010 0.00000 -0.02194 -0.02195 0.68054 D6 -2.43430 -0.00013 0.00000 -0.02615 -0.02615 -2.46045 D7 1.28903 0.00000 0.00000 0.03760 0.03759 1.32662 D8 -2.97138 -0.00012 0.00000 0.03248 0.03249 -2.93889 D9 -0.82940 -0.00022 0.00000 0.02737 0.02737 -0.80203 D10 -0.85302 0.00029 0.00000 0.05164 0.05164 -0.80138 D11 1.16975 0.00016 0.00000 0.04652 0.04654 1.21629 D12 -2.97144 0.00007 0.00000 0.04141 0.04141 -2.93003 D13 -2.89992 0.00013 0.00000 0.05130 0.05130 -2.84862 D14 -0.87714 0.00001 0.00000 0.04618 0.04620 -0.83095 D15 1.26484 -0.00008 0.00000 0.04106 0.04108 1.30592 D16 0.03569 -0.00040 0.00000 -0.01023 -0.01021 0.02548 D17 3.13144 0.00006 0.00000 0.01820 0.01821 -3.13353 D18 -3.11096 -0.00037 0.00000 -0.00580 -0.00579 -3.11675 D19 -0.01521 0.00009 0.00000 0.02263 0.02264 0.00742 D20 -2.76416 0.00021 0.00000 0.02305 0.02306 -2.74110 D21 1.49232 0.00000 0.00000 0.02599 0.02599 1.51831 D22 -0.62481 0.00019 0.00000 0.03225 0.03230 -0.59251 D23 0.42077 -0.00022 0.00000 -0.00381 -0.00381 0.41696 D24 -1.60593 -0.00042 0.00000 -0.00087 -0.00087 -1.60681 D25 2.56012 -0.00023 0.00000 0.00539 0.00543 2.56555 D26 0.43318 -0.00028 0.00000 -0.02386 -0.02389 0.40929 D27 2.57951 -0.00016 0.00000 -0.02057 -0.02061 2.55890 D28 -1.69272 -0.00034 0.00000 -0.02346 -0.02347 -1.71619 D29 2.58079 0.00008 0.00000 -0.01267 -0.01268 2.56811 D30 -1.55606 0.00019 0.00000 -0.00939 -0.00940 -1.56546 D31 0.45489 0.00001 0.00000 -0.01227 -0.01226 0.44263 D32 -1.67108 -0.00016 0.00000 -0.01757 -0.01756 -1.68864 D33 0.47525 -0.00005 0.00000 -0.01428 -0.01428 0.46096 D34 2.48620 -0.00023 0.00000 -0.01717 -0.01714 2.46906 D35 0.27283 0.00016 0.00000 -0.00370 -0.00371 0.26912 D36 -1.86470 0.00025 0.00000 -0.00563 -0.00563 -1.87034 D37 2.40343 0.00000 0.00000 -0.00534 -0.00536 2.39807 D38 -1.84044 0.00000 0.00000 -0.01323 -0.01324 -1.85368 D39 2.30521 0.00009 0.00000 -0.01517 -0.01516 2.29005 D40 0.29016 -0.00016 0.00000 -0.01487 -0.01488 0.27527 D41 2.41048 0.00007 0.00000 -0.00815 -0.00817 2.40230 D42 0.27294 0.00016 0.00000 -0.01009 -0.01009 0.26285 D43 -1.74211 -0.00009 0.00000 -0.00980 -0.00982 -1.75193 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.096351 0.001800 NO RMS Displacement 0.020003 0.001200 NO Predicted change in Energy=-7.723922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036370 1.418452 -0.260928 2 6 0 1.200153 0.807749 0.287660 3 6 0 1.327481 -0.523644 0.334005 4 6 0 0.259829 -1.411249 -0.186452 5 1 0 -0.136305 2.478677 0.091835 6 1 0 0.034233 1.446048 -1.383203 7 1 0 1.983768 1.490405 0.644511 8 1 0 2.223627 -1.014633 0.739399 9 1 0 0.331584 -2.424058 0.292291 10 1 0 0.447347 -1.558778 -1.286643 11 6 0 -1.267297 0.634965 0.157627 12 1 0 -1.489944 0.875053 1.232229 13 1 0 -2.144329 0.995688 -0.442590 14 6 0 -1.146652 -0.871216 0.004131 15 1 0 -1.771374 -1.206337 -0.866674 16 1 0 -1.590943 -1.351284 0.917801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484215 0.000000 3 C 2.446584 1.338271 0.000000 4 C 2.846136 2.456206 1.482768 0.000000 5 H 1.121831 2.148596 3.348917 3.919935 0.000000 6 H 1.124832 2.135082 2.915644 3.106003 1.808629 7 H 2.214939 1.098824 2.140916 3.475927 2.403506 8 H 3.468161 2.138374 1.099314 2.207037 4.265188 9 H 3.899528 3.346492 2.145955 1.122553 4.929088 10 H 3.185902 2.940340 2.114862 1.125766 4.306030 11 C 1.517966 2.476908 2.847167 2.576334 2.163965 12 H 2.153527 2.851905 3.271245 3.209601 2.388399 13 H 2.157596 3.428432 3.868454 3.411587 2.552846 14 C 2.558429 2.899449 2.520111 1.518600 3.500039 15 H 3.204167 3.770810 3.392728 2.151854 4.143853 16 H 3.387851 3.584512 3.089176 2.155998 4.179329 6 7 8 9 10 6 H 0.000000 7 H 2.813233 0.000000 8 H 3.918397 2.518283 0.000000 9 H 4.227696 4.263425 2.401294 0.000000 10 H 3.034628 3.922686 2.748839 1.804201 0.000000 11 C 2.173935 3.396802 3.904637 3.454299 3.136628 12 H 3.080525 3.576415 4.195760 3.884016 4.002668 13 H 2.415307 4.297408 4.951518 4.285424 3.735574 14 C 2.947694 3.973269 3.452531 2.163224 2.163256 15 H 3.249949 4.863866 4.310018 2.692299 2.285457 16 H 3.969998 4.574762 3.833551 2.288715 3.009528 11 12 13 14 15 11 C 0.000000 12 H 1.123381 0.000000 13 H 1.122304 1.802163 0.000000 14 C 1.518782 2.162297 2.163388 0.000000 15 H 2.166491 2.969307 2.273293 1.122892 0.000000 16 H 2.151232 2.250698 2.768606 1.123678 1.799421 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 -1.409445 -0.135417 -0.310841 2 6 0 -0.868298 1.177757 0.120007 3 6 0 0.454392 1.376291 0.165209 4 6 0 1.400815 0.309641 -0.241172 5 1 0 -2.468072 -0.254345 0.040825 6 1 0 -1.425356 -0.175265 -1.434854 7 1 0 -1.593742 1.956622 0.392982 8 1 0 0.894802 2.331198 0.485652 9 1 0 2.402261 0.478641 0.237022 10 1 0 1.553699 0.397023 -1.353080 11 6 0 -0.571581 -1.278749 0.232294 12 1 0 -0.814812 -1.408216 1.321358 13 1 0 -0.880215 -2.226911 -0.282779 14 6 0 0.928696 -1.097343 0.080768 15 1 0 1.306122 -1.785628 -0.722164 16 1 0 1.417835 -1.426204 1.037453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6940746 4.6293619 2.5913717 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0833799565 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.000619 -0.000741 -0.019403 Ang= -2.23 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) = -0.110981657441E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303871 -0.000528273 0.000561998 2 6 -0.000316277 -0.001080075 -0.000465754 3 6 -0.000995978 0.001019837 0.001032975 4 6 0.001016393 0.000428441 -0.000759767 5 1 -0.000128723 0.000021018 -0.000227621 6 1 -0.000037395 -0.000277585 0.000590295 7 1 -0.000163261 -0.000232009 -0.000223809 8 1 0.000091252 0.000076850 -0.000373279 9 1 0.000153294 0.000249364 0.000242837 10 1 0.000144820 -0.000337190 -0.000362309 11 6 0.000126900 -0.000484946 -0.000748404 12 1 0.000384580 -0.000288989 -0.000201021 13 1 0.000023659 -0.000003565 0.000182042 14 6 -0.000533480 0.001008176 0.000989964 15 1 0.000108237 0.000337917 -0.000005057 16 1 -0.000177891 0.000091030 -0.000233091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080075 RMS 0.000497333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581773 RMS 0.000309437 Search for a saddle point. Step number 27 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 25 26 27 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 0 0 0 Eigenvalues --- -0.00049 -0.00015 0.01006 0.01607 0.01918 Eigenvalues --- 0.03115 0.03142 0.03882 0.04485 0.04914 Eigenvalues --- 0.05258 0.05790 0.05848 0.07934 0.08340 Eigenvalues --- 0.08389 0.09135 0.09653 0.10261 0.11945 Eigenvalues --- 0.12682 0.16000 0.16083 0.20160 0.20789 Eigenvalues --- 0.21976 0.29021 0.29668 0.32192 0.32217 Eigenvalues --- 0.32274 0.32336 0.32397 0.32478 0.32542 Eigenvalues --- 0.33538 0.33719 0.33902 0.35439 0.38795 Eigenvalues --- 0.42456 0.55940 Eigenvectors required to have negative eigenvalues: D34 D33 D32 D31 D30 1 -0.25040 -0.24648 -0.24603 -0.24600 -0.24208 D29 D28 D24 D27 D26 1 -0.24163 -0.22655 0.22380 -0.22263 -0.22218 RFO step: Lambda0=9.209699350D-05 Lambda=-2.10970222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09654965 RMS(Int)= 0.00539118 Iteration 2 RMS(Cart)= 0.00646446 RMS(Int)= 0.00120061 Iteration 3 RMS(Cart)= 0.00002154 RMS(Int)= 0.00120040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80476 -0.00080 0.00000 0.01372 0.01336 2.81812 R2 2.11995 -0.00004 0.00000 -0.00450 -0.00450 2.11546 R3 2.12562 -0.00060 0.00000 0.00294 0.00294 2.12857 R4 2.86854 -0.00080 0.00000 0.00695 0.00574 2.87428 R5 2.52896 -0.00158 0.00000 0.01277 0.01304 2.54200 R6 2.07648 -0.00033 0.00000 -0.00053 -0.00053 2.07595 R7 2.80203 -0.00069 0.00000 0.01335 0.01395 2.81597 R8 2.07740 -0.00010 0.00000 -0.00068 -0.00068 2.07672 R9 2.12132 -0.00011 0.00000 -0.00235 -0.00235 2.11897 R10 2.12739 0.00042 0.00000 -0.00077 -0.00077 2.12662 R11 2.86974 0.00064 0.00000 0.00343 0.00435 2.87409 R12 2.12288 -0.00033 0.00000 0.00160 0.00160 2.12448 R13 2.12085 -0.00012 0.00000 -0.00305 -0.00305 2.11780 R14 2.87008 -0.00131 0.00000 0.01310 0.01294 2.88302 R15 2.12196 -0.00016 0.00000 -0.00008 -0.00008 2.12188 R16 2.12344 -0.00016 0.00000 0.00029 0.00029 2.12373 A1 1.92502 0.00005 0.00000 0.01614 0.01780 1.94281 A2 1.90348 -0.00006 0.00000 0.00498 0.00611 1.90959 A3 1.94045 0.00018 0.00000 -0.04243 -0.04758 1.89287 A4 1.87145 0.00005 0.00000 0.00774 0.00690 1.87835 A5 1.90589 -0.00007 0.00000 0.01529 0.01768 1.92357 A6 1.91630 -0.00015 0.00000 0.00010 0.00038 1.91668 A7 2.09603 0.00020 0.00000 -0.03132 -0.03463 2.06140 A8 2.04714 -0.00006 0.00000 0.01650 0.01800 2.06515 A9 2.14001 -0.00013 0.00000 0.01481 0.01627 2.15628 A10 2.11166 -0.00002 0.00000 -0.02081 -0.02321 2.08845 A11 2.13491 -0.00002 0.00000 0.00953 0.01048 2.14539 A12 2.03649 0.00004 0.00000 0.01177 0.01272 2.04922 A13 1.92236 -0.00015 0.00000 0.02153 0.02224 1.94460 A14 1.87710 0.00013 0.00000 -0.00808 -0.00826 1.86884 A15 1.99320 -0.00025 0.00000 -0.00887 -0.01023 1.98297 A16 1.86283 -0.00005 0.00000 0.00097 0.00089 1.86373 A17 1.90342 0.00012 0.00000 0.00731 0.00784 1.91126 A18 1.90025 0.00021 0.00000 -0.01297 -0.01299 1.88725 A19 1.89038 -0.00005 0.00000 -0.00092 -0.00012 1.89025 A20 1.89687 0.00011 0.00000 0.01306 0.01524 1.91211 A21 2.00378 -0.00006 0.00000 -0.03370 -0.03868 1.96510 A22 1.86295 0.00006 0.00000 0.00359 0.00274 1.86569 A23 1.90114 -0.00006 0.00000 0.00587 0.00702 1.90815 A24 1.90368 0.00001 0.00000 0.01440 0.01596 1.91965 A25 2.02519 -0.00013 0.00000 -0.02425 -0.02716 1.99803 A26 1.88790 0.00009 0.00000 0.00088 0.00135 1.88926 A27 1.89264 0.00021 0.00000 0.00320 0.00456 1.89720 A28 1.90726 -0.00013 0.00000 0.01423 0.01539 1.92265 A29 1.88609 -0.00002 0.00000 0.00490 0.00531 1.89141 A30 1.85781 -0.00001 0.00000 0.00302 0.00252 1.86032 D1 2.79739 0.00006 0.00000 0.13791 0.13653 2.93392 D2 -0.34360 0.00003 0.00000 0.16420 0.16345 -0.18015 D3 -1.43493 0.00010 0.00000 0.15968 0.15944 -1.27549 D4 1.70726 0.00008 0.00000 0.18596 0.18636 1.89362 D5 0.68054 -0.00001 0.00000 0.13599 0.13435 0.81490 D6 -2.46045 -0.00003 0.00000 0.16228 0.16127 -2.29917 D7 1.32662 -0.00011 0.00000 -0.19634 -0.19655 1.13007 D8 -2.93889 -0.00001 0.00000 -0.18569 -0.18519 -3.12409 D9 -0.80203 0.00005 0.00000 -0.18038 -0.18000 -0.98203 D10 -0.80138 -0.00024 0.00000 -0.19925 -0.19937 -1.00075 D11 1.21629 -0.00014 0.00000 -0.18859 -0.18801 1.02828 D12 -2.93003 -0.00008 0.00000 -0.18329 -0.18281 -3.11284 D13 -2.84862 -0.00017 0.00000 -0.21760 -0.21855 -3.06717 D14 -0.83095 -0.00007 0.00000 -0.20695 -0.20719 -1.03814 D15 1.30592 -0.00001 0.00000 -0.20164 -0.20200 1.10392 D16 0.02548 0.00031 0.00000 -0.00548 -0.00567 0.01981 D17 -3.13353 -0.00006 0.00000 0.02923 0.02950 -3.10403 D18 -3.11675 0.00034 0.00000 -0.03322 -0.03410 3.13233 D19 0.00742 -0.00003 0.00000 0.00149 0.00107 0.00849 D20 -2.74110 -0.00012 0.00000 -0.10958 -0.10928 -2.85038 D21 1.51831 -0.00005 0.00000 -0.11761 -0.11746 1.40085 D22 -0.59251 -0.00025 0.00000 -0.08974 -0.08909 -0.68160 D23 0.41696 0.00023 0.00000 -0.14241 -0.14254 0.27442 D24 -1.60681 0.00029 0.00000 -0.15045 -0.15072 -1.75753 D25 2.56555 0.00009 0.00000 -0.12257 -0.12235 2.44321 D26 0.40929 0.00016 0.00000 0.03788 0.03724 0.44653 D27 2.55890 -0.00003 0.00000 0.04014 0.03939 2.59828 D28 -1.71619 0.00011 0.00000 0.04581 0.04544 -1.67075 D29 2.56811 -0.00012 0.00000 0.06534 0.06512 2.63323 D30 -1.56546 -0.00031 0.00000 0.06760 0.06726 -1.49820 D31 0.44263 -0.00016 0.00000 0.07327 0.07332 0.51595 D32 -1.68864 0.00001 0.00000 0.06336 0.06326 -1.62539 D33 0.46096 -0.00018 0.00000 0.06562 0.06540 0.52637 D34 2.46906 -0.00004 0.00000 0.07129 0.07146 2.54052 D35 0.26912 -0.00015 0.00000 0.09231 0.09117 0.36029 D36 -1.87034 -0.00008 0.00000 0.09734 0.09694 -1.77339 D37 2.39807 0.00002 0.00000 0.08360 0.08268 2.48075 D38 -1.85368 0.00000 0.00000 0.11225 0.11214 -1.74154 D39 2.29005 0.00008 0.00000 0.11727 0.11791 2.40796 D40 0.27527 0.00017 0.00000 0.10353 0.10365 0.37892 D41 2.40230 -0.00005 0.00000 0.09677 0.09581 2.49812 D42 0.26285 0.00003 0.00000 0.10180 0.10158 0.36443 D43 -1.75193 0.00012 0.00000 0.08806 0.08732 -1.66461 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.415200 0.001800 NO RMS Displacement 0.098442 0.001200 NO Predicted change in Energy=-8.261570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033588 1.383014 -0.327593 2 6 0 1.185998 0.821519 0.321452 3 6 0 1.314156 -0.516271 0.379534 4 6 0 0.262039 -1.384558 -0.220190 5 1 0 -0.132361 2.480069 -0.127880 6 1 0 0.038616 1.244637 -1.443115 7 1 0 1.917553 1.520580 0.749167 8 1 0 2.162479 -1.014302 0.869449 9 1 0 0.337880 -2.438442 0.155193 10 1 0 0.454663 -1.419676 -1.328382 11 6 0 -1.248592 0.640145 0.206595 12 1 0 -1.341193 0.858876 1.305445 13 1 0 -2.175550 1.035749 -0.283503 14 6 0 -1.151695 -0.868094 -0.001654 15 1 0 -1.779068 -1.178618 -0.879590 16 1 0 -1.586528 -1.378791 0.900071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491284 0.000000 3 C 2.433871 1.345170 0.000000 4 C 2.785388 2.452316 1.490148 0.000000 5 H 1.119451 2.165815 3.365700 3.885796 0.000000 6 H 1.126388 2.146908 2.837226 2.908287 1.812559 7 H 2.232776 1.098544 2.156265 3.481409 2.427339 8 H 3.464498 2.150361 1.098955 2.221727 4.297857 9 H 3.869702 3.372579 2.167530 1.121309 4.949041 10 H 3.015798 2.877458 2.114674 1.125357 4.122356 11 C 1.521002 2.444037 2.816893 2.561947 2.177881 12 H 2.156702 2.712255 3.130370 3.151334 2.478701 13 H 2.170377 3.422260 3.876394 3.435656 2.506970 14 C 2.534539 2.902413 2.519823 1.520900 3.502167 15 H 3.148548 3.772886 3.404722 2.154841 4.081997 16 H 3.397991 3.586511 3.070646 2.161531 4.249951 6 7 8 9 10 6 H 0.000000 7 H 2.900457 0.000000 8 H 3.868017 2.549526 0.000000 9 H 4.026067 4.303723 2.422292 0.000000 10 H 2.699041 3.886048 2.812726 1.803474 0.000000 11 C 2.178040 3.330769 3.848633 3.463702 3.082223 12 H 3.099559 3.371456 3.996824 3.874876 3.918411 13 H 2.508160 4.249112 4.934622 4.310427 3.746853 14 C 2.821043 3.961033 3.429861 2.170121 2.155189 15 H 3.081185 4.858346 4.315313 2.671966 2.291087 16 H 3.874789 4.550572 3.766808 2.319708 3.022273 11 12 13 14 15 11 C 0.000000 12 H 1.124228 0.000000 13 H 1.120691 1.803383 0.000000 14 C 1.525628 2.174130 2.179985 0.000000 15 H 2.183827 3.019519 2.327217 1.122851 0.000000 16 H 2.161298 2.287284 2.752780 1.123831 1.801203 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 -1.319739 -0.393478 -0.382105 2 6 0 -1.081949 0.984988 0.134823 3 6 0 0.186136 1.429992 0.193243 4 6 0 1.296992 0.555266 -0.277281 5 1 0 -2.370169 -0.726453 -0.184887 6 1 0 -1.161204 -0.407658 -1.497191 7 1 0 -1.947378 1.571866 0.471582 8 1 0 0.454563 2.418159 0.592213 9 1 0 2.289735 0.915996 0.099110 10 1 0 1.326862 0.633884 -1.399491 11 6 0 -0.334374 -1.336671 0.290866 12 1 0 -0.565636 -1.362867 1.390739 13 1 0 -0.484940 -2.376710 -0.098489 14 6 0 1.116394 -0.909548 0.089925 15 1 0 1.596473 -1.534314 -0.710067 16 1 0 1.680934 -1.115203 1.039660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7181871 4.6314283 2.6527668 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3516034369 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995594 0.004464 0.002460 -0.093633 Ang= 10.76 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) = -0.100789915891E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002350980 -0.001920807 0.002717370 2 6 -0.000964265 -0.007113508 -0.002592084 3 6 -0.005040483 0.004907409 0.002209702 4 6 0.003697370 0.003362015 -0.001218885 5 1 0.000035423 -0.000355003 0.000513504 6 1 -0.000289154 0.000505984 0.002128302 7 1 -0.000613567 -0.001246943 -0.001588261 8 1 -0.000245239 0.000485974 -0.001693706 9 1 0.000763046 0.001366031 0.001402323 10 1 0.000610998 -0.000993651 -0.001068185 11 6 -0.000315736 -0.003658914 -0.002429003 12 1 -0.000066310 -0.000807321 -0.001302134 13 1 0.000438254 -0.001029224 -0.000542202 14 6 -0.000602936 0.004036111 0.003643379 15 1 0.000296139 0.001703526 0.000555682 16 1 -0.000054519 0.000758320 -0.000735802 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113508 RMS 0.002203731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008786149 RMS 0.001534828 Search for a saddle point. Step number 28 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 27 28 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 0 0 0 0 Eigenvalues --- -0.00045 0.00262 0.01019 0.01620 0.01941 Eigenvalues --- 0.03137 0.03301 0.04004 0.04662 0.04958 Eigenvalues --- 0.05335 0.05889 0.06139 0.07681 0.08001 Eigenvalues --- 0.08198 0.08770 0.09494 0.09998 0.11720 Eigenvalues --- 0.12517 0.15997 0.16070 0.19520 0.20298 Eigenvalues --- 0.21958 0.28865 0.29725 0.32144 0.32200 Eigenvalues --- 0.32274 0.32328 0.32390 0.32458 0.32549 Eigenvalues --- 0.33534 0.33717 0.33905 0.35144 0.38597 Eigenvalues --- 0.42416 0.55915 Eigenvectors required to have negative eigenvalues: D32 D33 D34 D26 D27 1 -0.22822 -0.22759 -0.22686 -0.22310 -0.22248 D28 D29 D30 D31 D40 1 -0.22175 -0.22068 -0.22005 -0.21932 0.21755 RFO step: Lambda0=1.616682421D-04 Lambda=-1.72316978D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06937211 RMS(Int)= 0.00280032 Iteration 2 RMS(Cart)= 0.00339352 RMS(Int)= 0.00083327 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00083326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81812 -0.00364 0.00000 -0.01315 -0.01315 2.80497 R2 2.11546 -0.00026 0.00000 0.00180 0.00180 2.11725 R3 2.12857 -0.00219 0.00000 -0.00375 -0.00375 2.12481 R4 2.87428 -0.00186 0.00000 -0.00184 -0.00256 2.87171 R5 2.54200 -0.00879 0.00000 -0.01483 -0.01414 2.52786 R6 2.07595 -0.00182 0.00000 -0.00241 -0.00241 2.07354 R7 2.81597 -0.00521 0.00000 -0.01378 -0.01312 2.80286 R8 2.07672 -0.00116 0.00000 -0.00188 -0.00188 2.07484 R9 2.11897 -0.00076 0.00000 -0.00046 -0.00046 2.11850 R10 2.12662 0.00119 0.00000 0.00171 0.00171 2.12833 R11 2.87409 0.00085 0.00000 -0.00396 -0.00382 2.87027 R12 2.12448 -0.00142 0.00000 -0.00242 -0.00242 2.12207 R13 2.11780 -0.00049 0.00000 0.00063 0.00063 2.11843 R14 2.88302 -0.00701 0.00000 -0.01442 -0.01510 2.86792 R15 2.12188 -0.00107 0.00000 -0.00149 -0.00149 2.12039 R16 2.12373 -0.00091 0.00000 -0.00173 -0.00173 2.12200 A1 1.94281 0.00007 0.00000 -0.00822 -0.00731 1.93550 A2 1.90959 -0.00057 0.00000 -0.00989 -0.00913 1.90046 A3 1.89287 0.00085 0.00000 0.03878 0.03586 1.92872 A4 1.87835 0.00022 0.00000 -0.00408 -0.00461 1.87374 A5 1.92357 -0.00011 0.00000 -0.01096 -0.00976 1.91381 A6 1.91668 -0.00050 0.00000 -0.00638 -0.00605 1.91063 A7 2.06140 0.00088 0.00000 0.01756 0.01638 2.07778 A8 2.06515 -0.00029 0.00000 -0.00911 -0.00861 2.05654 A9 2.15628 -0.00059 0.00000 -0.00795 -0.00745 2.14883 A10 2.08845 0.00011 0.00000 0.00240 0.00174 2.09019 A11 2.14539 0.00000 0.00000 -0.00124 -0.00123 2.14415 A12 2.04922 -0.00009 0.00000 -0.00057 -0.00058 2.04863 A13 1.94460 -0.00099 0.00000 -0.01642 -0.01621 1.92839 A14 1.86884 -0.00003 0.00000 0.01293 0.01324 1.88208 A15 1.98297 0.00003 0.00000 -0.00837 -0.00958 1.97339 A16 1.86373 0.00009 0.00000 0.00444 0.00438 1.86810 A17 1.91126 0.00038 0.00000 -0.00526 -0.00491 1.90635 A18 1.88725 0.00055 0.00000 0.01504 0.01504 1.90230 A19 1.89025 0.00029 0.00000 -0.00211 -0.00102 1.88924 A20 1.91211 0.00074 0.00000 -0.00970 -0.00826 1.90385 A21 1.96510 -0.00071 0.00000 0.02972 0.02561 1.99071 A22 1.86569 0.00018 0.00000 -0.00022 -0.00093 1.86476 A23 1.90815 -0.00058 0.00000 -0.01106 -0.01000 1.89816 A24 1.91965 0.00011 0.00000 -0.00805 -0.00677 1.91287 A25 1.99803 -0.00042 0.00000 0.01331 0.01010 2.00813 A26 1.88926 0.00038 0.00000 -0.00196 -0.00108 1.88818 A27 1.89720 0.00091 0.00000 0.00023 0.00129 1.89849 A28 1.92265 -0.00049 0.00000 -0.01351 -0.01250 1.91015 A29 1.89141 -0.00045 0.00000 0.00030 0.00115 1.89256 A30 1.86032 0.00012 0.00000 0.00104 0.00055 1.86087 D1 2.93392 -0.00015 0.00000 -0.06069 -0.06144 2.87248 D2 -0.18015 -0.00014 0.00000 -0.08036 -0.08069 -0.26084 D3 -1.27549 -0.00019 0.00000 -0.07714 -0.07724 -1.35273 D4 1.89362 -0.00019 0.00000 -0.09681 -0.09648 1.79714 D5 0.81490 -0.00062 0.00000 -0.06751 -0.06848 0.74642 D6 -2.29917 -0.00062 0.00000 -0.08718 -0.08772 -2.38689 D7 1.13007 0.00023 0.00000 0.14755 0.14743 1.27750 D8 -3.12409 0.00102 0.00000 0.14083 0.14131 -2.98277 D9 -0.98203 0.00121 0.00000 0.14398 0.14426 -0.83776 D10 -1.00075 -0.00034 0.00000 0.13959 0.13945 -0.86130 D11 1.02828 0.00044 0.00000 0.13287 0.13333 1.16162 D12 -3.11284 0.00063 0.00000 0.13602 0.13628 -2.97656 D13 -3.06717 -0.00024 0.00000 0.15518 0.15453 -2.91264 D14 -1.03814 0.00054 0.00000 0.14846 0.14841 -0.88972 D15 1.10392 0.00073 0.00000 0.15161 0.15136 1.25529 D16 0.01981 0.00105 0.00000 0.01304 0.01306 0.03287 D17 -3.10403 -0.00011 0.00000 -0.02753 -0.02714 -3.13118 D18 3.13233 0.00105 0.00000 0.03383 0.03339 -3.11747 D19 0.00849 -0.00011 0.00000 -0.00674 -0.00681 0.00168 D20 -2.85038 -0.00040 0.00000 0.00607 0.00638 -2.84401 D21 1.40085 0.00004 0.00000 0.00193 0.00217 1.40303 D22 -0.68160 -0.00065 0.00000 -0.02049 -0.01975 -0.70135 D23 0.27442 0.00069 0.00000 0.04442 0.04440 0.31882 D24 -1.75753 0.00113 0.00000 0.04028 0.04020 -1.71733 D25 2.44321 0.00044 0.00000 0.01786 0.01828 2.46148 D26 0.44653 0.00018 0.00000 0.09441 0.09423 0.54077 D27 2.59828 -0.00046 0.00000 0.08460 0.08414 2.68243 D28 -1.67075 0.00036 0.00000 0.08490 0.08490 -1.58585 D29 2.63323 -0.00080 0.00000 0.06238 0.06240 2.69563 D30 -1.49820 -0.00144 0.00000 0.05256 0.05230 -1.44589 D31 0.51595 -0.00061 0.00000 0.05286 0.05306 0.56901 D32 -1.62539 -0.00018 0.00000 0.07316 0.07333 -1.55206 D33 0.52637 -0.00082 0.00000 0.06335 0.06323 0.58960 D34 2.54052 0.00001 0.00000 0.06365 0.06399 2.60450 D35 0.36029 -0.00090 0.00000 -0.15417 -0.15459 0.20569 D36 -1.77339 -0.00072 0.00000 -0.15080 -0.15076 -1.92416 D37 2.48075 -0.00034 0.00000 -0.14476 -0.14523 2.33552 D38 -1.74154 -0.00042 0.00000 -0.16325 -0.16307 -1.90461 D39 2.40796 -0.00024 0.00000 -0.15987 -0.15924 2.24872 D40 0.37892 0.00014 0.00000 -0.15384 -0.15371 0.22521 D41 2.49812 -0.00036 0.00000 -0.15181 -0.15233 2.34578 D42 0.36443 -0.00018 0.00000 -0.14843 -0.14850 0.21593 D43 -1.66461 0.00020 0.00000 -0.14240 -0.14297 -1.80758 Item Value Threshold Converged? Maximum Force 0.008786 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.295397 0.001800 NO RMS Displacement 0.069069 0.001200 NO Predicted change in Energy=-9.577429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025912 1.394933 -0.286750 2 6 0 1.191567 0.802957 0.321962 3 6 0 1.314777 -0.528359 0.364607 4 6 0 0.260126 -1.384745 -0.230556 5 1 0 -0.126210 2.475828 -0.009429 6 1 0 0.064737 1.342876 -1.406282 7 1 0 1.947918 1.488256 0.724829 8 1 0 2.183474 -1.032189 0.808494 9 1 0 0.347626 -2.435940 0.149070 10 1 0 0.431762 -1.420372 -1.343094 11 6 0 -1.265663 0.636302 0.156887 12 1 0 -1.472804 0.897612 1.229185 13 1 0 -2.145739 0.991417 -0.439820 14 6 0 -1.144263 -0.871698 0.036790 15 1 0 -1.812899 -1.235778 -0.787463 16 1 0 -1.523687 -1.335260 0.986570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484325 0.000000 3 C 2.433263 1.337685 0.000000 4 C 2.794922 2.441085 1.483208 0.000000 5 H 1.120401 2.155192 3.352832 3.886151 0.000000 6 H 1.124402 2.132624 2.863593 2.976646 1.808657 7 H 2.219911 1.097271 2.144146 3.466343 2.411729 8 H 3.460039 2.142044 1.097959 2.214314 4.278997 9 H 3.873637 3.351504 2.149582 1.121064 4.937115 10 H 3.041591 2.879741 2.119351 1.126264 4.155764 11 C 1.519645 2.468401 2.838707 2.561791 2.170224 12 H 2.153807 2.816184 3.248307 3.216060 2.416246 13 H 2.163313 3.428329 3.864194 3.387938 2.543071 14 C 2.548137 2.888233 2.504441 1.518880 3.499213 15 H 3.219422 3.796588 3.407354 2.151689 4.150455 16 H 3.364317 3.519414 3.015759 2.160053 4.179634 6 7 8 9 10 6 H 0.000000 7 H 2.847655 0.000000 8 H 3.877526 2.532811 0.000000 9 H 4.096169 4.276886 2.403267 0.000000 10 H 2.788232 3.877519 2.801520 1.806935 0.000000 11 C 2.170878 3.372756 3.886515 3.470077 3.059592 12 H 3.083501 3.507788 4.155656 3.948821 3.951841 13 H 2.437986 4.285007 4.939165 4.279070 3.643644 14 C 2.906626 3.950235 3.419812 2.164531 2.165405 15 H 3.249294 4.883762 4.308076 2.642982 2.319764 16 H 3.926989 4.482498 3.723788 2.326954 3.042755 11 12 13 14 15 11 C 0.000000 12 H 1.122949 0.000000 13 H 1.121027 1.802005 0.000000 14 C 1.517638 2.158750 2.168250 0.000000 15 H 2.167013 2.955315 2.278604 1.122061 0.000000 16 H 2.154531 2.246590 2.799101 1.122913 1.800203 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 -1.371988 -0.235622 -0.341857 2 6 0 -0.953014 1.103516 0.142282 3 6 0 0.350684 1.400057 0.185137 4 6 0 1.347151 0.408565 -0.288049 5 1 0 -2.437678 -0.444734 -0.066400 6 1 0 -1.305798 -0.254048 -1.464158 7 1 0 -1.737626 1.803002 0.457094 8 1 0 0.730175 2.366976 0.540901 9 1 0 2.369734 0.668447 0.090856 10 1 0 1.386644 0.468640 -1.412016 11 6 0 -0.473209 -1.315975 0.236377 12 1 0 -0.731088 -1.444116 1.321776 13 1 0 -0.700228 -2.290691 -0.268689 14 6 0 1.009718 -1.015221 0.119343 15 1 0 1.474482 -1.712456 -0.626901 16 1 0 1.495328 -1.232938 1.108138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7089117 4.6608924 2.6368395 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3813234522 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998467 -0.002511 -0.001906 0.055261 Ang= -6.35 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) = -0.109021256255E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897331 0.000242963 -0.000059914 2 6 0.000158441 0.000901108 0.000257503 3 6 0.000763928 -0.000782262 0.000115461 4 6 0.000572812 -0.001003378 -0.000169696 5 1 -0.000153556 0.000049881 0.000333160 6 1 -0.000138409 0.000214518 0.000013504 7 1 0.000218967 0.000149711 -0.000110767 8 1 0.000235657 -0.000123549 -0.000143740 9 1 0.000051541 -0.000281940 0.000251152 10 1 -0.000083711 -0.000292989 0.000180249 11 6 0.000312109 0.000795354 0.000261168 12 1 -0.000094729 0.000292060 -0.000034970 13 1 0.000094703 0.000009484 -0.000373135 14 6 -0.000874761 -0.000076534 -0.000240803 15 1 -0.000261883 0.000011840 -0.000163131 16 1 0.000096223 -0.000106268 -0.000116040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003378 RMS 0.000381642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638957 RMS 0.000321723 Search for a saddle point. Step number 29 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 26 27 28 29 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 0 0 0 0 0 Eigenvalues --- -0.00068 0.00278 0.01018 0.01618 0.01937 Eigenvalues --- 0.03150 0.03224 0.03967 0.04575 0.04934 Eigenvalues --- 0.05301 0.05868 0.05963 0.07869 0.08170 Eigenvalues --- 0.08238 0.09028 0.09492 0.10139 0.11821 Eigenvalues --- 0.12584 0.15998 0.16082 0.19850 0.20629 Eigenvalues --- 0.21954 0.28949 0.29639 0.32133 0.32199 Eigenvalues --- 0.32275 0.32321 0.32386 0.32450 0.32552 Eigenvalues --- 0.33519 0.33717 0.33914 0.35210 0.38665 Eigenvalues --- 0.42447 0.55968 Eigenvectors required to have negative eigenvalues: D33 D34 D40 D30 D43 1 0.22905 0.22683 -0.22518 0.22421 -0.22326 D31 D37 D32 D27 D29 1 0.22199 -0.22040 0.22036 0.21734 0.21552 RFO step: Lambda0=3.573647977D-05 Lambda=-2.64620468D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03794357 RMS(Int)= 0.00078765 Iteration 2 RMS(Cart)= 0.00092177 RMS(Int)= 0.00019097 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80497 0.00088 0.00000 0.00228 0.00233 2.80730 R2 2.11725 0.00014 0.00000 0.00245 0.00245 2.11970 R3 2.12481 -0.00003 0.00000 0.00099 0.00099 2.12580 R4 2.87171 -0.00047 0.00000 -0.00433 -0.00454 2.86717 R5 2.52786 0.00164 0.00000 0.00525 0.00536 2.53322 R6 2.07354 0.00020 0.00000 0.00266 0.00266 2.07620 R7 2.80286 0.00086 0.00000 0.00438 0.00445 2.80731 R8 2.07484 0.00019 0.00000 0.00179 0.00179 2.07664 R9 2.11850 0.00035 0.00000 0.00208 0.00208 2.12059 R10 2.12833 -0.00018 0.00000 -0.00144 -0.00144 2.12689 R11 2.87027 0.00129 0.00000 0.00449 0.00458 2.87485 R12 2.12207 0.00005 0.00000 0.00101 0.00101 2.12308 R13 2.11843 0.00013 0.00000 0.00221 0.00221 2.12064 R14 2.86792 0.00106 0.00000 0.00575 0.00564 2.87356 R15 2.12039 0.00027 0.00000 0.00163 0.00163 2.12202 R16 2.12200 -0.00009 0.00000 0.00040 0.00040 2.12240 A1 1.93550 0.00009 0.00000 -0.00476 -0.00455 1.93095 A2 1.90046 -0.00003 0.00000 -0.00136 -0.00115 1.89931 A3 1.92872 0.00014 0.00000 0.01534 0.01462 1.94334 A4 1.87374 0.00006 0.00000 -0.00206 -0.00217 1.87157 A5 1.91381 -0.00015 0.00000 -0.00759 -0.00725 1.90656 A6 1.91063 -0.00011 0.00000 -0.00003 0.00000 1.91063 A7 2.07778 0.00011 0.00000 0.01090 0.01054 2.08832 A8 2.05654 -0.00008 0.00000 -0.00637 -0.00624 2.05030 A9 2.14883 -0.00003 0.00000 -0.00442 -0.00429 2.14454 A10 2.09019 -0.00010 0.00000 0.00535 0.00505 2.09524 A11 2.14415 0.00011 0.00000 -0.00255 -0.00242 2.14174 A12 2.04863 -0.00001 0.00000 -0.00265 -0.00251 2.04612 A13 1.92839 0.00006 0.00000 0.00195 0.00212 1.93052 A14 1.88208 0.00010 0.00000 0.00248 0.00245 1.88453 A15 1.97339 -0.00020 0.00000 -0.00010 -0.00034 1.97305 A16 1.86810 -0.00007 0.00000 -0.00156 -0.00159 1.86651 A17 1.90635 0.00028 0.00000 -0.00127 -0.00122 1.90513 A18 1.90230 -0.00017 0.00000 -0.00160 -0.00151 1.90078 A19 1.88924 -0.00016 0.00000 -0.00101 -0.00093 1.88831 A20 1.90385 -0.00023 0.00000 -0.01000 -0.00961 1.89424 A21 1.99071 0.00028 0.00000 0.01484 0.01395 2.00466 A22 1.86476 0.00008 0.00000 -0.00282 -0.00296 1.86180 A23 1.89816 0.00001 0.00000 0.00180 0.00204 1.90020 A24 1.91287 0.00000 0.00000 -0.00378 -0.00351 1.90936 A25 2.00813 0.00014 0.00000 0.00777 0.00719 2.01532 A26 1.88818 0.00005 0.00000 0.00102 0.00105 1.88923 A27 1.89849 -0.00013 0.00000 -0.00791 -0.00763 1.89085 A28 1.91015 -0.00003 0.00000 0.00171 0.00196 1.91211 A29 1.89256 -0.00004 0.00000 -0.00127 -0.00118 1.89138 A30 1.86087 0.00000 0.00000 -0.00208 -0.00217 1.85871 D1 2.87248 -0.00021 0.00000 -0.03146 -0.03165 2.84082 D2 -0.26084 -0.00015 0.00000 -0.04613 -0.04625 -0.30709 D3 -1.35273 -0.00010 0.00000 -0.03762 -0.03766 -1.39039 D4 1.79714 -0.00005 0.00000 -0.05228 -0.05226 1.74488 D5 0.74642 -0.00017 0.00000 -0.02908 -0.02931 0.71711 D6 -2.38689 -0.00012 0.00000 -0.04375 -0.04391 -2.43080 D7 1.27750 0.00026 0.00000 0.08421 0.08411 1.36161 D8 -2.98277 0.00014 0.00000 0.07498 0.07503 -2.90774 D9 -0.83776 0.00017 0.00000 0.07291 0.07289 -0.76488 D10 -0.86130 0.00015 0.00000 0.08512 0.08508 -0.77622 D11 1.16162 0.00004 0.00000 0.07589 0.07599 1.23761 D12 -2.97656 0.00007 0.00000 0.07382 0.07385 -2.90270 D13 -2.91264 0.00023 0.00000 0.09207 0.09191 -2.82073 D14 -0.88972 0.00012 0.00000 0.08284 0.08282 -0.80690 D15 1.25529 0.00015 0.00000 0.08077 0.08068 1.33597 D16 0.03287 0.00003 0.00000 -0.01880 -0.01888 0.01399 D17 -3.13118 0.00013 0.00000 -0.01086 -0.01090 3.14111 D18 -3.11747 -0.00003 0.00000 -0.00332 -0.00346 -3.12093 D19 0.00168 0.00007 0.00000 0.00462 0.00452 0.00619 D20 -2.84401 0.00023 0.00000 0.03002 0.03002 -2.81398 D21 1.40303 0.00022 0.00000 0.02938 0.02934 1.43237 D22 -0.70135 0.00049 0.00000 0.02975 0.02977 -0.67158 D23 0.31882 0.00013 0.00000 0.02252 0.02248 0.34130 D24 -1.71733 0.00012 0.00000 0.02188 0.02180 -1.69553 D25 2.46148 0.00039 0.00000 0.02225 0.02223 2.48371 D26 0.54077 -0.00026 0.00000 0.01678 0.01658 0.55734 D27 2.68243 -0.00016 0.00000 0.02515 0.02497 2.70740 D28 -1.58585 -0.00020 0.00000 0.01908 0.01899 -1.56686 D29 2.69563 -0.00011 0.00000 0.01828 0.01818 2.71381 D30 -1.44589 -0.00002 0.00000 0.02666 0.02658 -1.41932 D31 0.56901 -0.00006 0.00000 0.02059 0.02059 0.58960 D32 -1.55206 -0.00014 0.00000 0.01481 0.01474 -1.53732 D33 0.58960 -0.00005 0.00000 0.02318 0.02314 0.61274 D34 2.60450 -0.00009 0.00000 0.01711 0.01716 2.62166 D35 0.20569 0.00007 0.00000 -0.06365 -0.06382 0.14187 D36 -1.92416 -0.00006 0.00000 -0.07181 -0.07189 -1.99605 D37 2.33552 -0.00003 0.00000 -0.06956 -0.06972 2.26580 D38 -1.90461 0.00008 0.00000 -0.07350 -0.07353 -1.97815 D39 2.24872 -0.00005 0.00000 -0.08166 -0.08161 2.16712 D40 0.22521 -0.00002 0.00000 -0.07942 -0.07943 0.14578 D41 2.34578 -0.00002 0.00000 -0.06904 -0.06918 2.27660 D42 0.21593 -0.00016 0.00000 -0.07720 -0.07726 0.13867 D43 -1.80758 -0.00012 0.00000 -0.07495 -0.07508 -1.88266 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.148468 0.001800 NO RMS Displacement 0.037857 0.001200 NO Predicted change in Energy=-1.223946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026001 1.407718 -0.264317 2 6 0 1.195453 0.798340 0.321849 3 6 0 1.325159 -0.535683 0.345510 4 6 0 0.259433 -1.396972 -0.228341 5 1 0 -0.131285 2.475373 0.063154 6 1 0 0.071991 1.410966 -1.384963 7 1 0 1.962669 1.479166 0.715482 8 1 0 2.206684 -1.039283 0.766106 9 1 0 0.345827 -2.445424 0.162225 10 1 0 0.415855 -1.447791 -1.341758 11 6 0 -1.271946 0.638020 0.132179 12 1 0 -1.539668 0.922593 1.185536 13 1 0 -2.121776 0.975477 -0.518386 14 6 0 -1.142232 -0.874788 0.049207 15 1 0 -1.828110 -1.267660 -0.748403 16 1 0 -1.497244 -1.314214 1.019918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485558 0.000000 3 C 2.444244 1.340523 0.000000 4 C 2.819406 2.449131 1.485563 0.000000 5 H 1.121699 2.153972 3.356696 3.902907 0.000000 6 H 1.124927 2.133234 2.890400 3.042602 1.808681 7 H 2.218089 1.098677 2.145440 3.473326 2.408859 8 H 3.469073 2.144017 1.098909 2.215548 4.279374 9 H 3.894470 3.356986 2.154019 1.122166 4.944865 10 H 3.083836 2.901804 2.122652 1.125499 4.202898 11 C 1.517241 2.479866 2.857979 2.572215 2.163731 12 H 2.151420 2.870937 3.322566 3.258250 2.377900 13 H 2.154914 3.426570 3.861513 3.373840 2.559283 14 C 2.560098 2.887640 2.508148 1.521306 3.499398 15 H 3.261838 3.815197 3.416949 2.155231 4.189049 16 H 3.350034 3.492965 3.004479 2.156597 4.140315 6 7 8 9 10 6 H 0.000000 7 H 2.826868 0.000000 8 H 3.897144 2.530749 0.000000 9 H 4.164196 4.280501 2.409294 0.000000 10 H 2.879687 3.897685 2.795897 1.806140 0.000000 11 C 2.169178 3.392713 3.913575 3.482201 3.061335 12 H 3.073014 3.577302 4.249709 3.993218 3.978693 13 H 2.398587 4.296373 4.944162 4.272570 3.604127 14 C 2.959029 3.952902 3.428738 2.166562 2.165814 15 H 3.345240 4.904898 4.315722 2.634838 2.328067 16 H 3.958858 4.457202 3.722780 2.326410 3.042253 11 12 13 14 15 11 C 0.000000 12 H 1.123484 0.000000 13 H 1.122196 1.801387 0.000000 14 C 1.520625 2.163279 2.169135 0.000000 15 H 2.171719 2.936073 2.273942 1.122924 0.000000 16 H 2.156399 2.243331 2.828269 1.123125 1.799611 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 -1.405167 -0.048120 -0.320672 2 6 0 -0.794104 1.223402 0.144856 3 6 0 0.540408 1.347652 0.170128 4 6 0 1.400781 0.224374 -0.282532 5 1 0 -2.476894 -0.113733 0.003837 6 1 0 -1.395905 -0.064810 -1.445437 7 1 0 -1.474060 2.030392 0.450665 8 1 0 1.045245 2.264719 0.504387 9 1 0 2.445576 0.344463 0.108927 10 1 0 1.464410 0.266254 -1.405451 11 6 0 -0.647832 -1.251309 0.209235 12 1 0 -0.945284 -1.408768 1.281124 13 1 0 -0.983895 -2.161174 -0.355150 14 6 0 0.866582 -1.138880 0.130438 15 1 0 1.263415 -1.904568 -0.588731 16 1 0 1.293381 -1.395496 1.137115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6796113 4.6472679 2.6090690 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1500697855 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997743 -0.000867 0.000020 0.067142 Ang= -7.70 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) = -0.109711147719E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001539389 -0.000587869 0.000552602 2 6 -0.000245877 -0.002826984 -0.000852581 3 6 -0.002129572 0.002285706 -0.000070983 4 6 0.000126654 0.001866092 0.000227045 5 1 0.000226186 -0.000200892 -0.000019576 6 1 0.000183843 -0.000016551 0.000328474 7 1 -0.000366053 -0.000477999 -0.000203122 8 1 -0.000347004 0.000265046 -0.000426441 9 1 0.000167727 0.000666367 0.000275905 10 1 0.000210772 -0.000147562 -0.000054740 11 6 -0.000698875 -0.001584437 -0.000244608 12 1 0.000069835 -0.000525986 -0.000209179 13 1 -0.000021875 -0.000391567 0.000058874 14 6 0.001014509 0.000863367 0.000540447 15 1 0.000379468 0.000641094 0.000159783 16 1 -0.000109128 0.000172175 -0.000061902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826984 RMS 0.000828853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004040281 RMS 0.000657350 Search for a saddle point. Step number 30 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 29 30 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 0 0 0 0 0 0 Eigenvalues --- -0.00040 0.00154 0.01013 0.01615 0.01935 Eigenvalues --- 0.03144 0.03178 0.03944 0.04527 0.04916 Eigenvalues --- 0.05276 0.05858 0.05894 0.07955 0.08276 Eigenvalues --- 0.08312 0.09140 0.09513 0.10213 0.11886 Eigenvalues --- 0.12640 0.16001 0.16083 0.20041 0.20774 Eigenvalues --- 0.21959 0.29011 0.29622 0.32161 0.32199 Eigenvalues --- 0.32275 0.32324 0.32386 0.32451 0.32555 Eigenvalues --- 0.33519 0.33719 0.33941 0.35295 0.38722 Eigenvalues --- 0.42481 0.56089 Eigenvectors required to have negative eigenvalues: D40 D43 D38 D37 D39 1 0.23452 0.23034 0.22982 0.22960 0.22714 D41 D35 D42 D36 D28 1 0.22563 0.22489 0.22296 0.22222 -0.20517 RFO step: Lambda0=1.280880647D-06 Lambda=-2.05468848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02654206 RMS(Int)= 0.00038203 Iteration 2 RMS(Cart)= 0.00045960 RMS(Int)= 0.00008467 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80730 -0.00171 0.00000 -0.00914 -0.00919 2.79810 R2 2.11970 -0.00022 0.00000 0.00013 0.00013 2.11984 R3 2.12580 -0.00031 0.00000 -0.00102 -0.00102 2.12478 R4 2.86717 0.00044 0.00000 0.00201 0.00193 2.86910 R5 2.53322 -0.00404 0.00000 -0.01134 -0.01132 2.52190 R6 2.07620 -0.00062 0.00000 -0.00153 -0.00153 2.07467 R7 2.80731 -0.00237 0.00000 -0.01056 -0.01048 2.79682 R8 2.07664 -0.00056 0.00000 -0.00150 -0.00150 2.07513 R9 2.12059 -0.00051 0.00000 -0.00068 -0.00068 2.11990 R10 2.12689 0.00009 0.00000 0.00021 0.00021 2.12710 R11 2.87485 -0.00143 0.00000 -0.00887 -0.00880 2.86605 R12 2.12308 -0.00035 0.00000 -0.00125 -0.00125 2.12183 R13 2.12064 -0.00014 0.00000 0.00022 0.00022 2.12086 R14 2.87356 -0.00262 0.00000 -0.01023 -0.01025 2.86331 R15 2.12202 -0.00057 0.00000 -0.00138 -0.00138 2.12064 R16 2.12240 -0.00009 0.00000 0.00045 0.00045 2.12284 A1 1.93095 -0.00008 0.00000 -0.00622 -0.00610 1.92485 A2 1.89931 -0.00022 0.00000 -0.00322 -0.00315 1.89616 A3 1.94334 0.00004 0.00000 0.01171 0.01132 1.95467 A4 1.87157 0.00000 0.00000 -0.00161 -0.00168 1.86989 A5 1.90656 0.00014 0.00000 -0.00285 -0.00268 1.90388 A6 1.91063 0.00012 0.00000 0.00176 0.00182 1.91245 A7 2.08832 0.00002 0.00000 0.00742 0.00719 2.09551 A8 2.05030 0.00011 0.00000 -0.00293 -0.00282 2.04748 A9 2.14454 -0.00013 0.00000 -0.00451 -0.00440 2.14015 A10 2.09524 0.00038 0.00000 0.00746 0.00732 2.10256 A11 2.14174 -0.00019 0.00000 -0.00340 -0.00337 2.13836 A12 2.04612 -0.00019 0.00000 -0.00423 -0.00421 2.04192 A13 1.93052 -0.00031 0.00000 -0.01194 -0.01193 1.91859 A14 1.88453 -0.00021 0.00000 0.00228 0.00223 1.88676 A15 1.97305 0.00030 0.00000 0.00387 0.00379 1.97684 A16 1.86651 0.00010 0.00000 0.00060 0.00060 1.86711 A17 1.90513 -0.00016 0.00000 -0.00349 -0.00346 1.90167 A18 1.90078 0.00027 0.00000 0.00896 0.00891 1.90970 A19 1.88831 0.00039 0.00000 0.00268 0.00279 1.89110 A20 1.89424 0.00045 0.00000 -0.00045 -0.00032 1.89392 A21 2.00466 -0.00063 0.00000 0.00669 0.00633 2.01100 A22 1.86180 -0.00001 0.00000 0.00121 0.00113 1.86293 A23 1.90020 -0.00019 0.00000 -0.00499 -0.00491 1.89529 A24 1.90936 0.00004 0.00000 -0.00536 -0.00525 1.90411 A25 2.01532 -0.00015 0.00000 0.00613 0.00592 2.02125 A26 1.88923 0.00010 0.00000 -0.00029 -0.00023 1.88900 A27 1.89085 0.00026 0.00000 0.00273 0.00279 1.89364 A28 1.91211 -0.00014 0.00000 -0.00869 -0.00862 1.90349 A29 1.89138 -0.00013 0.00000 -0.00108 -0.00106 1.89032 A30 1.85871 0.00008 0.00000 0.00100 0.00096 1.85967 D1 2.84082 0.00011 0.00000 -0.03910 -0.03920 2.80163 D2 -0.30709 0.00009 0.00000 -0.04279 -0.04284 -0.34993 D3 -1.39039 -0.00006 0.00000 -0.04662 -0.04661 -1.43701 D4 1.74488 -0.00008 0.00000 -0.05031 -0.05026 1.69462 D5 0.71711 -0.00003 0.00000 -0.03918 -0.03927 0.67784 D6 -2.43080 -0.00006 0.00000 -0.04287 -0.04291 -2.47372 D7 1.36161 -0.00015 0.00000 0.04980 0.04978 1.41139 D8 -2.90774 0.00028 0.00000 0.05239 0.05243 -2.85532 D9 -0.76488 0.00023 0.00000 0.04972 0.04974 -0.71514 D10 -0.77622 -0.00017 0.00000 0.05184 0.05183 -0.72439 D11 1.23761 0.00025 0.00000 0.05443 0.05448 1.29209 D12 -2.90270 0.00021 0.00000 0.05176 0.05179 -2.85091 D13 -2.82073 -0.00032 0.00000 0.05442 0.05436 -2.76637 D14 -0.80690 0.00010 0.00000 0.05701 0.05701 -0.74989 D15 1.33597 0.00006 0.00000 0.05434 0.05432 1.39029 D16 0.01399 0.00010 0.00000 0.00510 0.00511 0.01910 D17 3.14111 -0.00017 0.00000 -0.00979 -0.00975 3.13135 D18 -3.12093 0.00012 0.00000 0.00898 0.00895 -3.11198 D19 0.00619 -0.00015 0.00000 -0.00591 -0.00592 0.00027 D20 -2.81398 -0.00020 0.00000 0.02943 0.02945 -2.78454 D21 1.43237 -0.00003 0.00000 0.03397 0.03399 1.46636 D22 -0.67158 -0.00042 0.00000 0.01874 0.01880 -0.65278 D23 0.34130 0.00005 0.00000 0.04352 0.04352 0.38482 D24 -1.69553 0.00022 0.00000 0.04807 0.04806 -1.64747 D25 2.48371 -0.00017 0.00000 0.03283 0.03287 2.51658 D26 0.55734 0.00007 0.00000 -0.00737 -0.00737 0.54997 D27 2.70740 -0.00014 0.00000 -0.01468 -0.01470 2.69270 D28 -1.56686 0.00015 0.00000 -0.01224 -0.01224 -1.57910 D29 2.71381 -0.00023 0.00000 -0.02268 -0.02267 2.69114 D30 -1.41932 -0.00044 0.00000 -0.02999 -0.03000 -1.44932 D31 0.58960 -0.00016 0.00000 -0.02755 -0.02754 0.56207 D32 -1.53732 -0.00005 0.00000 -0.01890 -0.01891 -1.55622 D33 0.61274 -0.00026 0.00000 -0.02621 -0.02624 0.58650 D34 2.62166 0.00003 0.00000 -0.02377 -0.02377 2.59789 D35 0.14187 -0.00018 0.00000 -0.02688 -0.02692 0.11495 D36 -1.99605 -0.00009 0.00000 -0.02407 -0.02407 -2.02012 D37 2.26580 -0.00004 0.00000 -0.01997 -0.02001 2.24579 D38 -1.97815 -0.00010 0.00000 -0.03119 -0.03117 -2.00931 D39 2.16712 -0.00002 0.00000 -0.02837 -0.02831 2.13880 D40 0.14578 0.00003 0.00000 -0.02427 -0.02425 0.12153 D41 2.27660 0.00000 0.00000 -0.02686 -0.02691 2.24968 D42 0.13867 0.00008 0.00000 -0.02404 -0.02406 0.11462 D43 -1.88266 0.00013 0.00000 -0.01994 -0.02000 -1.90266 Item Value Threshold Converged? Maximum Force 0.004040 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.110644 0.001800 NO RMS Displacement 0.026511 0.001200 NO Predicted change in Energy=-1.072888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025679 1.413785 -0.246661 2 6 0 1.197908 0.793666 0.310777 3 6 0 1.323703 -0.534741 0.332724 4 6 0 0.256597 -1.398819 -0.219636 5 1 0 -0.129743 2.468225 0.121705 6 1 0 0.073599 1.462027 -1.365615 7 1 0 1.978654 1.468366 0.685653 8 1 0 2.216917 -1.036677 0.727795 9 1 0 0.345129 -2.433799 0.203947 10 1 0 0.415386 -1.483731 -1.330753 11 6 0 -1.275876 0.634220 0.119959 12 1 0 -1.577077 0.919441 1.163348 13 1 0 -2.109767 0.958944 -0.557362 14 6 0 -1.140047 -0.873320 0.051398 15 1 0 -1.824238 -1.267049 -0.746208 16 1 0 -1.500658 -1.304699 1.023927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480693 0.000000 3 C 2.439933 1.334530 0.000000 4 C 2.826862 2.444257 1.480016 0.000000 5 H 1.121769 2.145356 3.342879 3.901256 0.000000 6 H 1.124385 2.126280 2.904169 3.087263 1.807180 7 H 2.211230 1.097869 2.136810 3.464935 2.400644 8 H 3.461729 2.135986 1.098113 2.207176 4.261278 9 H 3.891587 3.339936 2.140236 1.121804 4.925657 10 H 3.124963 2.914361 2.119617 1.125613 4.245557 11 C 1.518263 2.486250 2.858242 2.568472 2.162683 12 H 2.153912 2.905725 3.349494 3.263332 2.361891 13 H 2.155652 3.423696 3.848645 3.357497 2.580611 14 C 2.561543 2.883080 2.502767 1.516649 3.491644 15 H 3.266685 3.807509 3.407331 2.150469 4.192476 16 H 3.343667 3.491987 3.007925 2.154821 4.114409 6 7 8 9 10 6 H 0.000000 7 H 2.799459 0.000000 8 H 3.901243 2.516701 0.000000 9 H 4.208885 4.257621 2.393732 0.000000 10 H 2.965725 3.901868 2.771821 1.806341 0.000000 11 C 2.171008 3.407018 3.919306 3.470944 3.074191 12 H 3.068352 3.629426 4.290745 3.982405 3.995708 13 H 2.381901 4.303462 4.935010 4.256385 3.597387 14 C 2.989098 3.951210 3.428323 2.159656 2.168482 15 H 3.381317 4.898439 4.307747 2.640124 2.324770 16 H 3.980322 4.462054 3.738969 2.313907 3.041018 11 12 13 14 15 11 C 0.000000 12 H 1.122824 0.000000 13 H 1.122312 1.801711 0.000000 14 C 1.515198 2.154395 2.160588 0.000000 15 H 2.160039 2.913457 2.252162 1.122193 0.000000 16 H 2.151068 2.229816 2.827644 1.123361 1.799861 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 -1.411862 -0.044392 -0.301497 2 6 0 -0.789482 1.224508 0.140074 3 6 0 0.539418 1.344721 0.163414 4 6 0 1.402078 0.224087 -0.272985 5 1 0 -2.470505 -0.106270 0.064305 6 1 0 -1.448491 -0.054778 -1.425237 7 1 0 -1.462854 2.041785 0.429808 8 1 0 1.043118 2.269589 0.474472 9 1 0 2.433393 0.348073 0.150642 10 1 0 1.498895 0.272977 -1.393360 11 6 0 -0.643890 -1.256897 0.193652 12 1 0 -0.941243 -1.453066 1.258468 13 1 0 -0.967244 -2.151285 -0.402247 14 6 0 0.865082 -1.136512 0.127803 15 1 0 1.262264 -1.897539 -0.594970 16 1 0 1.284599 -1.402579 1.135352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6926102 4.6615982 2.6047501 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2332386777 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001475 -0.000514 0.000070 Ang= -0.18 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) = -0.109542771356E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001798415 0.001411681 -0.000294881 2 6 0.001049909 0.003265039 0.000647607 3 6 0.002208501 -0.002699681 0.000193471 4 6 -0.000011136 -0.002238147 -0.000299298 5 1 -0.000209905 0.000300688 -0.000158309 6 1 -0.000151482 -0.000113893 -0.000257925 7 1 0.000326796 0.000480594 0.000334762 8 1 0.000526595 -0.000355827 0.000416939 9 1 -0.000147677 -0.000788313 -0.000199261 10 1 -0.000224713 0.000051359 -0.000024044 11 6 -0.000046175 0.001834121 -0.000281690 12 1 0.000087846 0.000375659 0.000198976 13 1 -0.000074515 0.000438654 0.000131561 14 6 -0.001296060 -0.001183946 -0.000149769 15 1 -0.000275428 -0.000544953 -0.000247970 16 1 0.000035858 -0.000233033 -0.000010168 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265039 RMS 0.000960337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004862010 RMS 0.000793539 Search for a saddle point. Step number 31 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 29 30 31 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 0 0 0 0 0 0 0 Eigenvalues --- -0.00194 0.00027 0.01012 0.01614 0.01933 Eigenvalues --- 0.03143 0.03155 0.03942 0.04515 0.04909 Eigenvalues --- 0.05260 0.05815 0.05830 0.08018 0.08332 Eigenvalues --- 0.08376 0.09227 0.09569 0.10277 0.11938 Eigenvalues --- 0.12674 0.15999 0.16084 0.20200 0.20892 Eigenvalues --- 0.21968 0.29076 0.29660 0.32192 0.32205 Eigenvalues --- 0.32276 0.32332 0.32389 0.32455 0.32560 Eigenvalues --- 0.33525 0.33720 0.34021 0.35404 0.38775 Eigenvalues --- 0.42568 0.56405 Eigenvectors required to have negative eigenvalues: D13 D7 D10 D15 D14 1 -0.25572 -0.23994 -0.23615 -0.23513 -0.23041 D39 D9 D12 D40 D8 1 0.21968 -0.21935 -0.21556 0.21476 -0.21463 RFO step: Lambda0=1.250369508D-05 Lambda=-1.55037014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01579188 RMS(Int)= 0.00012576 Iteration 2 RMS(Cart)= 0.00015754 RMS(Int)= 0.00004292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79810 0.00247 0.00000 0.00574 0.00577 2.80387 R2 2.11984 0.00025 0.00000 0.00074 0.00074 2.12058 R3 2.12478 0.00024 0.00000 0.00041 0.00041 2.12519 R4 2.86910 0.00016 0.00000 -0.00228 -0.00226 2.86684 R5 2.52190 0.00486 0.00000 0.00761 0.00763 2.52953 R6 2.07467 0.00064 0.00000 0.00180 0.00180 2.07647 R7 2.79682 0.00279 0.00000 0.00682 0.00682 2.80364 R8 2.07513 0.00074 0.00000 0.00236 0.00236 2.07750 R9 2.11990 0.00064 0.00000 0.00180 0.00180 2.12170 R10 2.12710 -0.00001 0.00000 0.00010 0.00010 2.12720 R11 2.86605 0.00191 0.00000 0.00628 0.00625 2.87230 R12 2.12183 0.00026 0.00000 0.00064 0.00064 2.12247 R13 2.12086 0.00010 0.00000 0.00035 0.00035 2.12121 R14 2.86331 0.00317 0.00000 0.00711 0.00708 2.87039 R15 2.12064 0.00054 0.00000 0.00121 0.00121 2.12185 R16 2.12284 0.00007 0.00000 0.00004 0.00004 2.12288 A1 1.92485 0.00013 0.00000 0.00131 0.00133 1.92618 A2 1.89616 0.00014 0.00000 0.00114 0.00112 1.89729 A3 1.95467 -0.00001 0.00000 -0.00100 -0.00102 1.95365 A4 1.86989 -0.00002 0.00000 -0.00059 -0.00059 1.86930 A5 1.90388 -0.00003 0.00000 0.00019 0.00020 1.90408 A6 1.91245 -0.00021 0.00000 -0.00104 -0.00104 1.91141 A7 2.09551 -0.00009 0.00000 0.00250 0.00244 2.09795 A8 2.04748 -0.00007 0.00000 -0.00192 -0.00189 2.04559 A9 2.14015 0.00016 0.00000 -0.00057 -0.00054 2.13960 A10 2.10256 -0.00033 0.00000 0.00375 0.00367 2.10623 A11 2.13836 0.00019 0.00000 -0.00172 -0.00169 2.13668 A12 2.04192 0.00015 0.00000 -0.00193 -0.00190 2.04002 A13 1.91859 0.00032 0.00000 0.00401 0.00405 1.92264 A14 1.88676 0.00023 0.00000 -0.00141 -0.00134 1.88543 A15 1.97684 -0.00031 0.00000 0.00426 0.00407 1.98091 A16 1.86711 -0.00013 0.00000 -0.00244 -0.00247 1.86464 A17 1.90167 0.00019 0.00000 -0.00017 -0.00012 1.90155 A18 1.90970 -0.00030 0.00000 -0.00469 -0.00466 1.90504 A19 1.89110 -0.00040 0.00000 -0.00253 -0.00247 1.88862 A20 1.89392 -0.00039 0.00000 -0.00121 -0.00119 1.89273 A21 2.01100 0.00064 0.00000 0.00212 0.00199 2.01298 A22 1.86293 0.00001 0.00000 -0.00171 -0.00174 1.86119 A23 1.89529 0.00008 0.00000 0.00188 0.00190 1.89719 A24 1.90411 0.00002 0.00000 0.00114 0.00120 1.90530 A25 2.02125 0.00029 0.00000 0.00390 0.00370 2.02495 A26 1.88900 -0.00017 0.00000 -0.00122 -0.00116 1.88785 A27 1.89364 -0.00029 0.00000 -0.00309 -0.00305 1.89059 A28 1.90349 0.00008 0.00000 0.00252 0.00256 1.90605 A29 1.89032 0.00012 0.00000 -0.00070 -0.00063 1.88969 A30 1.85967 -0.00005 0.00000 -0.00189 -0.00193 1.85775 D1 2.80163 -0.00010 0.00000 -0.00458 -0.00458 2.79704 D2 -0.34993 0.00004 0.00000 -0.00349 -0.00349 -0.35342 D3 -1.43701 0.00003 0.00000 -0.00388 -0.00388 -1.44089 D4 1.69462 0.00017 0.00000 -0.00279 -0.00279 1.69183 D5 0.67784 -0.00015 0.00000 -0.00505 -0.00508 0.67277 D6 -2.47372 -0.00001 0.00000 -0.00396 -0.00399 -2.47770 D7 1.41139 0.00018 0.00000 -0.00852 -0.00850 1.40289 D8 -2.85532 -0.00023 0.00000 -0.01252 -0.01248 -2.86779 D9 -0.71514 -0.00005 0.00000 -0.01048 -0.01044 -0.72558 D10 -0.72439 0.00004 0.00000 -0.00963 -0.00964 -0.73403 D11 1.29209 -0.00037 0.00000 -0.01363 -0.01362 1.27847 D12 -2.85091 -0.00019 0.00000 -0.01160 -0.01158 -2.86250 D13 -2.76637 0.00020 0.00000 -0.00844 -0.00845 -2.77482 D14 -0.74989 -0.00021 0.00000 -0.01244 -0.01243 -0.76232 D15 1.39029 -0.00003 0.00000 -0.01040 -0.01039 1.37990 D16 0.01910 -0.00004 0.00000 -0.00265 -0.00267 0.01643 D17 3.13135 0.00022 0.00000 0.00116 0.00116 3.13251 D18 -3.11198 -0.00018 0.00000 -0.00380 -0.00382 -3.11580 D19 0.00027 0.00008 0.00000 0.00001 0.00002 0.00029 D20 -2.78454 0.00021 0.00000 0.01958 0.01961 -2.76493 D21 1.46636 0.00005 0.00000 0.02110 0.02111 1.48747 D22 -0.65278 0.00048 0.00000 0.02529 0.02533 -0.62745 D23 0.38482 -0.00004 0.00000 0.01597 0.01598 0.40081 D24 -1.64747 -0.00019 0.00000 0.01750 0.01749 -1.62998 D25 2.51658 0.00023 0.00000 0.02169 0.02170 2.53828 D26 0.54997 -0.00009 0.00000 -0.03862 -0.03861 0.51136 D27 2.69270 0.00008 0.00000 -0.03353 -0.03354 2.65916 D28 -1.57910 -0.00022 0.00000 -0.03801 -0.03799 -1.61708 D29 2.69114 0.00025 0.00000 -0.03067 -0.03068 2.66046 D30 -1.44932 0.00042 0.00000 -0.02558 -0.02560 -1.47492 D31 0.56207 0.00012 0.00000 -0.03006 -0.03005 0.53202 D32 -1.55622 0.00004 0.00000 -0.03632 -0.03630 -1.59252 D33 0.58650 0.00021 0.00000 -0.03123 -0.03122 0.55528 D34 2.59789 -0.00009 0.00000 -0.03572 -0.03567 2.56222 D35 0.11495 0.00010 0.00000 0.03198 0.03202 0.14697 D36 -2.02012 0.00006 0.00000 0.02882 0.02885 -1.99127 D37 2.24579 0.00001 0.00000 0.03010 0.03011 2.27589 D38 -2.00931 0.00012 0.00000 0.03239 0.03243 -1.97689 D39 2.13880 0.00008 0.00000 0.02922 0.02925 2.16806 D40 0.12153 0.00004 0.00000 0.03051 0.03051 0.15203 D41 2.24968 0.00006 0.00000 0.03278 0.03280 2.28248 D42 0.11462 0.00002 0.00000 0.02961 0.02962 0.14424 D43 -1.90266 -0.00003 0.00000 0.03090 0.03088 -1.87178 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.057716 0.001800 NO RMS Displacement 0.015774 0.001200 NO Predicted change in Energy=-7.264022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029250 1.419395 -0.245683 2 6 0 1.200438 0.798210 0.305219 3 6 0 1.328972 -0.533947 0.329889 4 6 0 0.258284 -1.407849 -0.209613 5 1 0 -0.133914 2.473434 0.124849 6 1 0 0.062748 1.470034 -1.365369 7 1 0 1.983265 1.475280 0.674227 8 1 0 2.227102 -1.032304 0.721813 9 1 0 0.340046 -2.437141 0.231352 10 1 0 0.421113 -1.514273 -1.318344 11 6 0 -1.274725 0.636819 0.125611 12 1 0 -1.563529 0.913937 1.175036 13 1 0 -2.115652 0.971704 -0.538237 14 6 0 -1.142820 -0.873943 0.039611 15 1 0 -1.813661 -1.257570 -0.774981 16 1 0 -1.523608 -1.315947 0.999622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483744 0.000000 3 C 2.447774 1.338570 0.000000 4 C 2.842057 2.453447 1.483625 0.000000 5 H 1.122161 2.149280 3.350584 3.915359 0.000000 6 H 1.124600 2.129918 2.914303 3.107445 1.807273 7 H 2.213498 1.098822 2.140948 3.474071 2.404282 8 H 3.469582 2.139712 1.099363 2.210166 4.268601 9 H 3.903436 3.348616 2.147052 1.122755 4.934544 10 H 3.155921 2.931020 2.121773 1.125666 4.276993 11 C 1.517067 2.486914 2.862109 2.577433 2.162083 12 H 2.151265 2.899912 3.343233 3.259900 2.361932 13 H 2.153855 3.426073 3.858247 3.377254 2.573356 14 C 2.565313 2.890934 2.511895 1.519955 3.497154 15 H 3.260433 3.804978 3.408888 2.152947 4.189467 16 H 3.356485 3.517426 3.032702 2.155420 4.129877 6 7 8 9 10 6 H 0.000000 7 H 2.801494 0.000000 8 H 3.911834 2.519861 0.000000 9 H 4.229944 4.266538 2.403144 0.000000 10 H 3.006115 3.917663 2.766971 1.805495 0.000000 11 C 2.169355 3.408592 3.924821 3.473889 3.096461 12 H 3.067194 3.625695 4.285108 3.967854 4.006489 13 H 2.382836 4.304043 4.946037 4.271177 3.636459 14 C 2.986903 3.961565 3.441926 2.163157 2.167938 15 H 3.362929 4.897481 4.314963 2.653781 2.314164 16 H 3.983892 4.493884 3.771665 2.306626 3.032201 11 12 13 14 15 11 C 0.000000 12 H 1.123163 0.000000 13 H 1.122497 1.800966 0.000000 14 C 1.518946 2.159328 2.164884 0.000000 15 H 2.165693 2.929262 2.262059 1.122835 0.000000 16 H 2.153865 2.237130 2.819375 1.123382 1.799098 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 -1.417580 -0.025867 -0.300242 2 6 0 -0.774180 1.238388 0.134721 3 6 0 0.560226 1.340573 0.160976 4 6 0 1.414904 0.204080 -0.262170 5 1 0 -2.476808 -0.071549 0.067443 6 1 0 -1.456573 -0.042688 -1.424040 7 1 0 -1.436966 2.067645 0.418371 8 1 0 1.074884 2.261986 0.468749 9 1 0 2.441929 0.306804 0.179695 10 1 0 1.534397 0.255493 -1.380294 11 6 0 -0.665868 -1.245333 0.199083 12 1 0 -0.958276 -1.424282 1.268649 13 1 0 -1.013507 -2.139855 -0.383133 14 6 0 0.848117 -1.154379 0.116782 15 1 0 1.223832 -1.909564 -0.624360 16 1 0 1.273369 -1.448767 1.114021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6812703 4.6356636 2.5889352 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0570140530 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000054 0.000271 0.007730 Ang= 0.89 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) = -0.109987287755E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757227 -0.000345262 0.000129358 2 6 -0.000351038 -0.001462028 -0.000222057 3 6 -0.000911231 0.001027192 -0.000346048 4 6 0.000078054 0.001051667 0.000370187 5 1 0.000065413 -0.000087458 -0.000106642 6 1 0.000140545 -0.000124090 -0.000023452 7 1 -0.000180958 -0.000202062 -0.000030698 8 1 -0.000323724 0.000155302 -0.000051941 9 1 0.000085073 0.000332413 -0.000042539 10 1 0.000068788 0.000113589 0.000076167 11 6 -0.000135066 -0.000781512 -0.000039540 12 1 0.000110622 -0.000221406 0.000113469 13 1 -0.000044226 -0.000102282 0.000136669 14 6 0.000533901 0.000356125 0.000065423 15 1 0.000153527 0.000146075 -0.000000103 16 1 -0.000046905 0.000143736 -0.000028253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462028 RMS 0.000405750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097936 RMS 0.000344226 Search for a saddle point. Step number 32 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 26 27 29 30 31 32 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00403 0.00187 0.01016 0.01615 0.01932 Eigenvalues --- 0.03139 0.03147 0.03946 0.04533 0.04905 Eigenvalues --- 0.05252 0.05818 0.05823 0.08047 0.08393 Eigenvalues --- 0.08419 0.09228 0.09597 0.10292 0.11957 Eigenvalues --- 0.12694 0.16001 0.16086 0.20243 0.20904 Eigenvalues --- 0.21983 0.29149 0.29791 0.32197 0.32238 Eigenvalues --- 0.32276 0.32348 0.32396 0.32464 0.32568 Eigenvalues --- 0.33544 0.33722 0.34226 0.35534 0.38854 Eigenvalues --- 0.42744 0.57192 Eigenvectors required to have negative eigenvalues: D33 D30 D34 D37 D40 1 0.22922 0.22596 0.22493 -0.22425 -0.22402 D43 D32 D31 D27 D29 1 -0.22333 0.22181 0.22168 0.21908 0.21855 RFO step: Lambda0=1.330953400D-05 Lambda=-6.73781263D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01933873 RMS(Int)= 0.00018748 Iteration 2 RMS(Cart)= 0.00023650 RMS(Int)= 0.00004227 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80387 -0.00093 0.00000 0.00002 0.00003 2.80390 R2 2.12058 -0.00012 0.00000 -0.00093 -0.00093 2.11964 R3 2.12519 0.00003 0.00000 -0.00013 -0.00013 2.12506 R4 2.86684 0.00010 0.00000 0.00143 0.00143 2.86827 R5 2.52953 -0.00210 0.00000 -0.00095 -0.00095 2.52858 R6 2.07647 -0.00026 0.00000 -0.00101 -0.00101 2.07546 R7 2.80364 -0.00137 0.00000 -0.00069 -0.00070 2.80295 R8 2.07750 -0.00035 0.00000 -0.00115 -0.00115 2.07635 R9 2.12170 -0.00032 0.00000 -0.00109 -0.00109 2.12061 R10 2.12720 -0.00008 0.00000 0.00001 0.00001 2.12721 R11 2.87230 -0.00087 0.00000 -0.00058 -0.00057 2.87173 R12 2.12247 0.00002 0.00000 -0.00018 -0.00018 2.12229 R13 2.12121 -0.00008 0.00000 -0.00068 -0.00068 2.12054 R14 2.87039 -0.00125 0.00000 -0.00109 -0.00108 2.86931 R15 2.12185 -0.00014 0.00000 -0.00053 -0.00053 2.12132 R16 2.12288 -0.00006 0.00000 -0.00038 -0.00038 2.12251 A1 1.92618 -0.00002 0.00000 0.00278 0.00282 1.92900 A2 1.89729 -0.00006 0.00000 0.00006 0.00008 1.89737 A3 1.95365 -0.00007 0.00000 -0.00566 -0.00577 1.94788 A4 1.86930 0.00000 0.00000 0.00141 0.00139 1.87069 A5 1.90408 0.00003 0.00000 0.00237 0.00242 1.90650 A6 1.91141 0.00012 0.00000 -0.00069 -0.00068 1.91072 A7 2.09795 0.00004 0.00000 -0.00588 -0.00602 2.09194 A8 2.04559 0.00003 0.00000 0.00325 0.00331 2.04890 A9 2.13960 -0.00007 0.00000 0.00266 0.00273 2.14233 A10 2.10623 0.00015 0.00000 -0.00591 -0.00605 2.10017 A11 2.13668 -0.00007 0.00000 0.00278 0.00285 2.13953 A12 2.04002 -0.00007 0.00000 0.00317 0.00324 2.04326 A13 1.92264 -0.00015 0.00000 0.00184 0.00190 1.92453 A14 1.88543 -0.00015 0.00000 -0.00033 -0.00031 1.88512 A15 1.98091 0.00023 0.00000 -0.00416 -0.00430 1.97661 A16 1.86464 0.00007 0.00000 0.00160 0.00158 1.86623 A17 1.90155 -0.00011 0.00000 0.00183 0.00188 1.90343 A18 1.90504 0.00010 0.00000 -0.00050 -0.00047 1.90457 A19 1.88862 0.00018 0.00000 0.00037 0.00039 1.88902 A20 1.89273 0.00018 0.00000 0.00252 0.00257 1.89530 A21 2.01298 -0.00031 0.00000 -0.00572 -0.00585 2.00713 A22 1.86119 -0.00001 0.00000 0.00134 0.00132 1.86251 A23 1.89719 -0.00003 0.00000 -0.00011 -0.00009 1.89710 A24 1.90530 0.00002 0.00000 0.00209 0.00214 1.90744 A25 2.02495 -0.00017 0.00000 -0.00551 -0.00565 2.01931 A26 1.88785 0.00007 0.00000 0.00067 0.00070 1.88855 A27 1.89059 0.00012 0.00000 0.00188 0.00192 1.89252 A28 1.90605 0.00001 0.00000 0.00125 0.00130 1.90735 A29 1.88969 -0.00004 0.00000 0.00090 0.00093 1.89063 A30 1.85775 0.00002 0.00000 0.00135 0.00133 1.85908 D1 2.79704 0.00010 0.00000 0.02500 0.02497 2.82201 D2 -0.35342 0.00004 0.00000 0.02908 0.02906 -0.32436 D3 -1.44089 0.00005 0.00000 0.02832 0.02832 -1.41257 D4 1.69183 0.00000 0.00000 0.03241 0.03241 1.72424 D5 0.67277 0.00012 0.00000 0.02389 0.02385 0.69662 D6 -2.47770 0.00006 0.00000 0.02797 0.02795 -2.44975 D7 1.40289 -0.00015 0.00000 -0.02827 -0.02827 1.37462 D8 -2.86779 0.00002 0.00000 -0.02519 -0.02517 -2.89296 D9 -0.72558 -0.00003 0.00000 -0.02450 -0.02448 -0.75005 D10 -0.73403 -0.00010 0.00000 -0.02968 -0.02968 -0.76371 D11 1.27847 0.00007 0.00000 -0.02659 -0.02658 1.25189 D12 -2.86250 0.00001 0.00000 -0.02590 -0.02589 -2.88839 D13 -2.77482 -0.00019 0.00000 -0.03234 -0.03236 -2.80718 D14 -0.76232 -0.00002 0.00000 -0.02926 -0.02926 -0.79158 D15 1.37990 -0.00007 0.00000 -0.02857 -0.02857 1.35133 D16 0.01643 -0.00002 0.00000 0.00297 0.00296 0.01938 D17 3.13251 -0.00009 0.00000 0.00479 0.00479 3.13731 D18 -3.11580 0.00004 0.00000 -0.00134 -0.00136 -3.11716 D19 0.00029 -0.00003 0.00000 0.00048 0.00047 0.00076 D20 -2.76493 -0.00015 0.00000 -0.03012 -0.03010 -2.79503 D21 1.48747 -0.00007 0.00000 -0.03285 -0.03286 1.45462 D22 -0.62745 -0.00024 0.00000 -0.02932 -0.02930 -0.65675 D23 0.40081 -0.00009 0.00000 -0.03185 -0.03184 0.36896 D24 -1.62998 -0.00001 0.00000 -0.03458 -0.03460 -1.66458 D25 2.53828 -0.00018 0.00000 -0.03105 -0.03104 2.50724 D26 0.51136 0.00004 0.00000 0.02635 0.02632 0.53768 D27 2.65916 -0.00001 0.00000 0.02462 0.02460 2.68376 D28 -1.61708 0.00012 0.00000 0.02752 0.02752 -1.58956 D29 2.66046 -0.00007 0.00000 0.02720 0.02718 2.68764 D30 -1.47492 -0.00013 0.00000 0.02548 0.02546 -1.44947 D31 0.53202 0.00000 0.00000 0.02838 0.02838 0.56040 D32 -1.59252 0.00001 0.00000 0.02986 0.02986 -1.56266 D33 0.55528 -0.00005 0.00000 0.02814 0.02814 0.58342 D34 2.56222 0.00008 0.00000 0.03104 0.03106 2.59328 D35 0.14697 0.00003 0.00000 -0.00057 -0.00057 0.14640 D36 -1.99127 0.00005 0.00000 0.00153 0.00154 -1.98973 D37 2.27589 0.00004 0.00000 -0.00122 -0.00124 2.27465 D38 -1.97689 0.00003 0.00000 0.00299 0.00300 -1.97389 D39 2.16806 0.00006 0.00000 0.00509 0.00511 2.17316 D40 0.15203 0.00004 0.00000 0.00233 0.00233 0.15436 D41 2.28248 0.00005 0.00000 0.00031 0.00031 2.28279 D42 0.14424 0.00008 0.00000 0.00242 0.00242 0.14665 D43 -1.87178 0.00006 0.00000 -0.00034 -0.00036 -1.87215 Item Value Threshold Converged? Maximum Force 0.002098 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.073706 0.001800 NO RMS Displacement 0.019395 0.001200 NO Predicted change in Energy=-2.786780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027053 1.411650 -0.256904 2 6 0 1.197444 0.797833 0.313513 3 6 0 1.324743 -0.533899 0.340056 4 6 0 0.258598 -1.399577 -0.220287 5 1 0 -0.130983 2.474293 0.086789 6 1 0 0.068222 1.432650 -1.377196 7 1 0 1.971497 1.476372 0.696479 8 1 0 2.213159 -1.035406 0.748064 9 1 0 0.344148 -2.439035 0.193828 10 1 0 0.420030 -1.475270 -1.331749 11 6 0 -1.273257 0.636645 0.130570 12 1 0 -1.546862 0.914931 1.183649 13 1 0 -2.121312 0.972948 -0.522806 14 6 0 -1.142307 -0.873628 0.044637 15 1 0 -1.820199 -1.259159 -0.762801 16 1 0 -1.511058 -1.315509 1.009157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483759 0.000000 3 C 2.443128 1.338066 0.000000 4 C 2.825939 2.448466 1.483256 0.000000 5 H 1.121667 2.150963 3.351493 3.905501 0.000000 6 H 1.124532 2.129937 2.897433 3.065320 1.807749 7 H 2.215250 1.098288 2.141616 3.470673 2.405824 8 H 3.466496 2.140391 1.098755 2.211478 4.272034 9 H 3.894705 3.349590 2.147671 1.122178 4.937408 10 H 3.112793 2.911744 2.121230 1.125672 4.232601 11 C 1.517825 2.482703 2.857212 2.572135 2.164176 12 H 2.152149 2.881331 3.325188 3.253870 2.374748 13 H 2.156174 3.426987 3.858810 3.374072 2.566526 14 C 2.560706 2.887994 2.507793 1.519652 3.497589 15 H 3.256460 3.807341 3.410713 2.153006 4.184964 16 H 3.352996 3.505156 3.016683 2.156451 4.137387 6 7 8 9 10 6 H 0.000000 7 H 2.815049 0.000000 8 H 3.899844 2.523904 0.000000 9 H 4.187385 4.269817 2.402198 0.000000 10 H 2.929476 3.902941 2.781082 1.806098 0.000000 11 C 2.169458 3.399092 3.915629 3.475602 3.076651 12 H 3.071556 3.596026 4.258087 3.975519 3.988603 13 H 2.394862 4.300137 4.943302 4.270092 3.620301 14 C 2.967474 3.955146 3.432220 2.163864 2.167327 15 H 3.345064 4.897918 4.312860 2.644172 2.321429 16 H 3.967516 4.474434 3.743851 2.317080 3.038827 11 12 13 14 15 11 C 0.000000 12 H 1.123067 0.000000 13 H 1.122140 1.801485 0.000000 14 C 1.518373 2.158693 2.165706 0.000000 15 H 2.165948 2.930879 2.265076 1.122555 0.000000 16 H 2.153920 2.237541 2.820702 1.123181 1.799606 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 -1.408789 -0.055752 -0.312131 2 6 0 -0.800321 1.219811 0.139804 3 6 0 0.531132 1.349709 0.167725 4 6 0 1.402066 0.233364 -0.274197 5 1 0 -2.475101 -0.125345 0.028857 6 1 0 -1.417784 -0.072722 -1.436499 7 1 0 -1.482420 2.027909 0.436379 8 1 0 1.028817 2.274616 0.490399 9 1 0 2.437104 0.360256 0.140387 10 1 0 1.489706 0.283145 -1.395347 11 6 0 -0.638740 -1.256744 0.205977 12 1 0 -0.928409 -1.424053 1.278068 13 1 0 -0.968589 -2.165897 -0.363091 14 6 0 0.872445 -1.134356 0.123530 15 1 0 1.266138 -1.889246 -0.608095 16 1 0 1.303787 -1.404853 1.124685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6847272 4.6499159 2.6043799 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1647437126 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000703 0.000023 -0.010742 Ang= 1.23 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) = -0.110261615940E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203711 -0.000096767 -0.000002148 2 6 -0.000147982 -0.000409944 0.000010956 3 6 -0.000289013 0.000304330 -0.000157243 4 6 0.000003361 0.000306398 0.000155286 5 1 0.000011889 -0.000054553 0.000009822 6 1 0.000046737 -0.000006205 -0.000057049 7 1 -0.000025491 -0.000044479 -0.000033297 8 1 -0.000062676 0.000038413 -0.000044169 9 1 0.000009883 0.000118196 0.000035425 10 1 0.000010857 -0.000021500 0.000037953 11 6 -0.000023864 -0.000181069 0.000042910 12 1 0.000029856 -0.000027208 0.000064636 13 1 0.000008328 -0.000037232 0.000036379 14 6 0.000191113 0.000053449 -0.000017148 15 1 0.000055904 0.000055783 -0.000051444 16 1 -0.000022614 0.000002387 -0.000030869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409944 RMS 0.000119961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575365 RMS 0.000096407 Search for a saddle point. Step number 33 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 26 27 29 30 31 32 33 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00052 0.00182 0.01015 0.01615 0.01930 Eigenvalues --- 0.03154 0.03175 0.03974 0.04582 0.04913 Eigenvalues --- 0.05267 0.05839 0.05858 0.08013 0.08338 Eigenvalues --- 0.08397 0.09178 0.09557 0.10247 0.11915 Eigenvalues --- 0.12659 0.16001 0.16087 0.20126 0.20829 Eigenvalues --- 0.21982 0.29141 0.29859 0.32197 0.32231 Eigenvalues --- 0.32277 0.32348 0.32391 0.32456 0.32574 Eigenvalues --- 0.33544 0.33721 0.34343 0.35533 0.38843 Eigenvalues --- 0.42854 0.57795 Eigenvectors required to have negative eigenvalues: D40 D37 D43 D38 D39 1 -0.23142 -0.23003 -0.22746 -0.22477 -0.22436 D35 D36 D41 D42 D34 1 -0.22338 -0.22297 -0.22081 -0.22040 0.21288 RFO step: Lambda0=2.447363385D-05 Lambda=-1.98519493D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02094411 RMS(Int)= 0.00025223 Iteration 2 RMS(Cart)= 0.00030561 RMS(Int)= 0.00006820 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80390 -0.00027 0.00000 0.00025 0.00029 2.80419 R2 2.11964 -0.00005 0.00000 0.00011 0.00011 2.11976 R3 2.12506 0.00006 0.00000 0.00016 0.00016 2.12522 R4 2.86827 0.00001 0.00000 0.00035 0.00036 2.86863 R5 2.52858 -0.00058 0.00000 0.00062 0.00068 2.52926 R6 2.07546 -0.00006 0.00000 0.00002 0.00002 2.07549 R7 2.80295 -0.00040 0.00000 0.00085 0.00086 2.80381 R8 2.07635 -0.00008 0.00000 -0.00026 -0.00026 2.07608 R9 2.12061 -0.00010 0.00000 -0.00012 -0.00012 2.12049 R10 2.12721 -0.00003 0.00000 -0.00032 -0.00032 2.12689 R11 2.87173 -0.00030 0.00000 -0.00023 -0.00029 2.87143 R12 2.12229 0.00005 0.00000 -0.00013 -0.00013 2.12216 R13 2.12054 -0.00004 0.00000 0.00021 0.00021 2.12075 R14 2.86931 -0.00029 0.00000 0.00048 0.00042 2.86973 R15 2.12132 -0.00002 0.00000 -0.00022 -0.00022 2.12110 R16 2.12251 -0.00002 0.00000 0.00003 0.00003 2.12254 A1 1.92900 0.00000 0.00000 0.00034 0.00038 1.92938 A2 1.89737 -0.00001 0.00000 -0.00195 -0.00194 1.89543 A3 1.94788 -0.00003 0.00000 0.00336 0.00326 1.95114 A4 1.87069 0.00000 0.00000 -0.00033 -0.00035 1.87034 A5 1.90650 0.00000 0.00000 -0.00033 -0.00030 1.90621 A6 1.91072 0.00005 0.00000 -0.00125 -0.00124 1.90948 A7 2.09194 0.00001 0.00000 -0.00076 -0.00082 2.09112 A8 2.04890 0.00001 0.00000 0.00022 0.00025 2.04915 A9 2.14233 -0.00002 0.00000 0.00054 0.00056 2.14290 A10 2.10017 0.00006 0.00000 -0.00360 -0.00369 2.09648 A11 2.13953 -0.00003 0.00000 0.00149 0.00153 2.14106 A12 2.04326 -0.00003 0.00000 0.00216 0.00220 2.04546 A13 1.92453 -0.00003 0.00000 0.00167 0.00173 1.92626 A14 1.88512 -0.00004 0.00000 0.00216 0.00223 1.88735 A15 1.97661 0.00007 0.00000 -0.00576 -0.00599 1.97062 A16 1.86623 0.00002 0.00000 0.00121 0.00118 1.86741 A17 1.90343 -0.00004 0.00000 0.00026 0.00036 1.90378 A18 1.90457 0.00003 0.00000 0.00086 0.00089 1.90546 A19 1.88902 0.00005 0.00000 0.00006 0.00015 1.88917 A20 1.89530 0.00003 0.00000 -0.00122 -0.00115 1.89415 A21 2.00713 -0.00008 0.00000 0.00170 0.00144 2.00857 A22 1.86251 0.00000 0.00000 -0.00047 -0.00051 1.86200 A23 1.89710 0.00000 0.00000 -0.00099 -0.00093 1.89617 A24 1.90744 0.00001 0.00000 0.00076 0.00086 1.90830 A25 2.01931 -0.00005 0.00000 -0.00222 -0.00256 2.01674 A26 1.88855 0.00001 0.00000 0.00058 0.00070 1.88925 A27 1.89252 0.00002 0.00000 -0.00069 -0.00060 1.89192 A28 1.90735 0.00001 0.00000 0.00068 0.00077 1.90813 A29 1.89063 0.00000 0.00000 0.00136 0.00147 1.89209 A30 1.85908 0.00001 0.00000 0.00048 0.00043 1.85950 D1 2.82201 0.00001 0.00000 0.00532 0.00530 2.82732 D2 -0.32436 -0.00002 0.00000 0.00365 0.00365 -0.32071 D3 -1.41257 0.00001 0.00000 0.00395 0.00395 -1.40862 D4 1.72424 -0.00002 0.00000 0.00227 0.00229 1.72653 D5 0.69662 0.00004 0.00000 0.00321 0.00317 0.69979 D6 -2.44975 0.00001 0.00000 0.00153 0.00152 -2.44824 D7 1.37462 -0.00003 0.00000 0.02444 0.02445 1.39907 D8 -2.89296 0.00001 0.00000 0.02328 0.02333 -2.86963 D9 -0.75005 -0.00001 0.00000 0.02452 0.02457 -0.72549 D10 -0.76371 -0.00001 0.00000 0.02200 0.02199 -0.74172 D11 1.25189 0.00004 0.00000 0.02084 0.02087 1.27276 D12 -2.88839 0.00001 0.00000 0.02209 0.02211 -2.86628 D13 -2.80718 -0.00004 0.00000 0.02332 0.02329 -2.78389 D14 -0.79158 0.00000 0.00000 0.02216 0.02217 -0.76941 D15 1.35133 -0.00002 0.00000 0.02340 0.02340 1.37473 D16 0.01938 -0.00002 0.00000 -0.00524 -0.00524 0.01415 D17 3.13731 -0.00004 0.00000 -0.00257 -0.00254 3.13477 D18 -3.11716 0.00001 0.00000 -0.00348 -0.00349 -3.12065 D19 0.00076 -0.00001 0.00000 -0.00081 -0.00079 -0.00003 D20 -2.79503 -0.00002 0.00000 -0.01522 -0.01516 -2.81019 D21 1.45462 0.00000 0.00000 -0.01882 -0.01882 1.43580 D22 -0.65675 -0.00005 0.00000 -0.01774 -0.01767 -0.67442 D23 0.36896 0.00000 0.00000 -0.01774 -0.01771 0.35125 D24 -1.66458 0.00001 0.00000 -0.02134 -0.02136 -1.68594 D25 2.50724 -0.00003 0.00000 -0.02026 -0.02022 2.48702 D26 0.53768 -0.00002 0.00000 0.04456 0.04455 0.58223 D27 2.68376 -0.00003 0.00000 0.04434 0.04431 2.72807 D28 -1.58956 0.00000 0.00000 0.04485 0.04487 -1.54470 D29 2.68764 -0.00005 0.00000 0.04291 0.04290 2.73054 D30 -1.44947 -0.00005 0.00000 0.04269 0.04266 -1.40681 D31 0.56040 -0.00002 0.00000 0.04320 0.04321 0.60361 D32 -1.56266 -0.00003 0.00000 0.04498 0.04501 -1.51765 D33 0.58342 -0.00004 0.00000 0.04477 0.04477 0.62819 D34 2.59328 -0.00001 0.00000 0.04527 0.04532 2.63860 D35 0.14640 0.00003 0.00000 -0.04747 -0.04745 0.09895 D36 -1.98973 0.00004 0.00000 -0.04717 -0.04714 -2.03687 D37 2.27465 0.00002 0.00000 -0.04885 -0.04887 2.22578 D38 -1.97389 0.00003 0.00000 -0.04796 -0.04793 -2.02182 D39 2.17316 0.00003 0.00000 -0.04767 -0.04762 2.12554 D40 0.15436 0.00002 0.00000 -0.04935 -0.04935 0.10502 D41 2.28279 0.00002 0.00000 -0.04727 -0.04727 2.23551 D42 0.14665 0.00003 0.00000 -0.04698 -0.04696 0.09969 D43 -1.87215 0.00001 0.00000 -0.04865 -0.04869 -1.92084 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.077590 0.001800 NO RMS Displacement 0.020963 0.001200 NO Predicted change in Energy= 1.175709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024234 1.410404 -0.254140 2 6 0 1.196705 0.794232 0.321740 3 6 0 1.324821 -0.537929 0.339359 4 6 0 0.257561 -1.396158 -0.231433 5 1 0 -0.129904 2.472258 0.091651 6 1 0 0.080136 1.434783 -1.373638 7 1 0 1.967528 1.470969 0.714322 8 1 0 2.210562 -1.043219 0.748140 9 1 0 0.347301 -2.443690 0.160692 10 1 0 0.408038 -1.447962 -1.345626 11 6 0 -1.275723 0.636510 0.119000 12 1 0 -1.572504 0.929642 1.161650 13 1 0 -2.110617 0.961251 -0.556978 14 6 0 -1.139679 -0.874816 0.059765 15 1 0 -1.835972 -1.280140 -0.721743 16 1 0 -1.479211 -1.300296 1.042241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483912 0.000000 3 C 2.442989 1.338424 0.000000 4 C 2.820764 2.446589 1.483712 0.000000 5 H 1.121727 2.151419 3.352434 3.901173 0.000000 6 H 1.124617 2.128694 2.893993 3.057832 1.807634 7 H 2.215559 1.098300 2.142275 3.469705 2.406142 8 H 3.466864 2.141483 1.098616 2.213219 4.274031 9 H 3.894119 3.351352 2.149277 1.122114 4.939538 10 H 3.090058 2.903367 2.123164 1.125501 4.209902 11 C 1.518015 2.485735 2.861940 2.570117 2.164167 12 H 2.152379 2.896947 3.350287 3.270957 2.367627 13 H 2.155561 3.426137 3.853985 3.357324 2.574313 14 C 2.562223 2.883235 2.503084 1.519497 3.496222 15 H 3.277205 3.819555 3.415761 2.153310 4.201520 16 H 3.338481 3.473715 2.989623 2.155879 4.117817 6 7 8 9 10 6 H 0.000000 7 H 2.814807 0.000000 8 H 3.896300 2.526134 0.000000 9 H 4.179485 4.272727 2.403779 0.000000 10 H 2.901470 3.898148 2.792269 1.806698 0.000000 11 C 2.168769 3.401384 3.920650 3.481893 3.053720 12 H 3.068236 3.609012 4.286579 4.008358 3.982710 13 H 2.385491 4.302009 4.939010 4.260286 3.573500 14 C 2.979403 3.947897 3.424373 2.163945 2.167729 15 H 3.386332 4.908920 4.311742 2.626636 2.335161 16 H 3.968462 4.434801 3.710392 2.328224 3.047199 11 12 13 14 15 11 C 0.000000 12 H 1.122998 0.000000 13 H 1.122252 1.801179 0.000000 14 C 1.518593 2.158137 2.166619 0.000000 15 H 2.166628 2.915428 2.264158 1.122437 0.000000 16 H 2.155226 2.235080 2.840910 1.123198 1.799812 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 -1.409066 -0.015441 -0.310592 2 6 0 -0.764779 1.240673 0.146647 3 6 0 0.570180 1.334917 0.166181 4 6 0 1.403834 0.193475 -0.284967 5 1 0 -2.476293 -0.057872 0.032187 6 1 0 -1.421116 -0.023681 -1.435114 7 1 0 -1.423578 2.064586 0.452283 8 1 0 1.095919 2.243741 0.489590 9 1 0 2.450064 0.294714 0.107834 10 1 0 1.469148 0.229627 -1.407990 11 6 0 -0.672720 -1.242888 0.194916 12 1 0 -0.982640 -1.425420 1.258757 13 1 0 -1.014337 -2.132773 -0.397411 14 6 0 0.842198 -1.153196 0.139194 15 1 0 1.235016 -1.935009 -0.563890 16 1 0 1.249942 -1.403159 1.155480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6809969 4.6549420 2.6076758 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1794480159 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000155 -0.000031 0.013530 Ang= 1.55 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) = -0.110071553933E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339931 -0.000111439 0.000043446 2 6 -0.000192075 -0.000697264 0.000039596 3 6 -0.000414063 0.000535838 -0.000282446 4 6 0.000108641 0.000358088 0.000291805 5 1 0.000049484 -0.000110924 0.000029147 6 1 0.000048706 0.000024196 -0.000107871 7 1 -0.000053444 -0.000080705 -0.000068398 8 1 -0.000111431 0.000065993 -0.000061977 9 1 0.000036693 0.000183411 0.000013009 10 1 0.000019401 -0.000010718 0.000059172 11 6 -0.000092855 -0.000222137 0.000033356 12 1 -0.000024060 -0.000010656 0.000094398 13 1 0.000057492 -0.000089011 0.000040330 14 6 0.000189260 0.000053939 -0.000026356 15 1 0.000030537 0.000072552 -0.000052468 16 1 0.000007784 0.000038837 -0.000044742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697264 RMS 0.000185714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931756 RMS 0.000144594 Search for a saddle point. Step number 34 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 29 30 31 32 33 34 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00017 0.00145 0.01017 0.01612 0.01928 Eigenvalues --- 0.03159 0.03177 0.03968 0.04600 0.04912 Eigenvalues --- 0.05270 0.05839 0.05879 0.08026 0.08337 Eigenvalues --- 0.08386 0.09195 0.09522 0.10240 0.11906 Eigenvalues --- 0.12653 0.16002 0.16087 0.20117 0.20834 Eigenvalues --- 0.21979 0.29127 0.29882 0.32196 0.32225 Eigenvalues --- 0.32277 0.32341 0.32386 0.32451 0.32575 Eigenvalues --- 0.33539 0.33720 0.34398 0.35594 0.38848 Eigenvalues --- 0.42935 0.58254 Eigenvectors required to have negative eigenvalues: D40 D43 D37 D38 D39 1 0.23907 0.23466 0.23400 0.23192 0.23172 D41 D42 D35 D36 D34 1 0.22751 0.22731 0.22684 0.22664 -0.19766 RFO step: Lambda0=2.216205720D-05 Lambda=-5.01255049D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03281480 RMS(Int)= 0.00062585 Iteration 2 RMS(Cart)= 0.00075585 RMS(Int)= 0.00016397 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80419 -0.00039 0.00000 -0.00094 -0.00085 2.80333 R2 2.11976 -0.00010 0.00000 -0.00001 -0.00001 2.11975 R3 2.12522 0.00011 0.00000 0.00088 0.00088 2.12610 R4 2.86863 0.00007 0.00000 0.00129 0.00127 2.86990 R5 2.52926 -0.00093 0.00000 -0.00126 -0.00110 2.52816 R6 2.07549 -0.00011 0.00000 -0.00014 -0.00014 2.07535 R7 2.80381 -0.00060 0.00000 -0.00113 -0.00106 2.80275 R8 2.07608 -0.00014 0.00000 -0.00071 -0.00071 2.07537 R9 2.12049 -0.00016 0.00000 -0.00069 -0.00069 2.11980 R10 2.12689 -0.00006 0.00000 -0.00073 -0.00073 2.12616 R11 2.87143 -0.00032 0.00000 -0.00131 -0.00142 2.87002 R12 2.12216 0.00009 0.00000 0.00036 0.00036 2.12252 R13 2.12075 -0.00009 0.00000 0.00001 0.00001 2.12076 R14 2.86973 -0.00037 0.00000 -0.00003 -0.00018 2.86954 R15 2.12110 -0.00001 0.00000 -0.00007 -0.00007 2.12103 R16 2.12254 -0.00006 0.00000 -0.00010 -0.00010 2.12244 A1 1.92938 -0.00002 0.00000 -0.00146 -0.00133 1.92805 A2 1.89543 -0.00002 0.00000 -0.00266 -0.00259 1.89283 A3 1.95114 -0.00003 0.00000 0.00682 0.00650 1.95764 A4 1.87034 0.00000 0.00000 -0.00068 -0.00073 1.86961 A5 1.90621 0.00000 0.00000 -0.00140 -0.00127 1.90494 A6 1.90948 0.00006 0.00000 -0.00094 -0.00089 1.90859 A7 2.09112 0.00004 0.00000 0.00090 0.00076 2.09187 A8 2.04915 0.00000 0.00000 -0.00065 -0.00058 2.04857 A9 2.14290 -0.00004 0.00000 -0.00028 -0.00022 2.14268 A10 2.09648 0.00011 0.00000 -0.00351 -0.00367 2.09281 A11 2.14106 -0.00006 0.00000 0.00137 0.00145 2.14251 A12 2.04546 -0.00006 0.00000 0.00224 0.00231 2.04777 A13 1.92626 -0.00005 0.00000 0.00126 0.00139 1.92765 A14 1.88735 -0.00007 0.00000 0.00286 0.00301 1.89036 A15 1.97062 0.00009 0.00000 -0.00760 -0.00808 1.96254 A16 1.86741 0.00002 0.00000 0.00151 0.00144 1.86885 A17 1.90378 -0.00003 0.00000 0.00082 0.00101 1.90480 A18 1.90546 0.00003 0.00000 0.00165 0.00172 1.90717 A19 1.88917 0.00008 0.00000 0.00087 0.00110 1.89028 A20 1.89415 0.00006 0.00000 -0.00244 -0.00224 1.89191 A21 2.00857 -0.00015 0.00000 0.00334 0.00262 2.01119 A22 1.86200 -0.00001 0.00000 -0.00083 -0.00093 1.86107 A23 1.89617 0.00000 0.00000 -0.00119 -0.00101 1.89516 A24 1.90830 0.00002 0.00000 -0.00003 0.00022 1.90852 A25 2.01674 -0.00008 0.00000 -0.00303 -0.00383 2.01291 A26 1.88925 0.00004 0.00000 0.00137 0.00164 1.89089 A27 1.89192 0.00003 0.00000 -0.00121 -0.00100 1.89092 A28 1.90813 0.00002 0.00000 0.00044 0.00068 1.90880 A29 1.89209 -0.00001 0.00000 0.00168 0.00191 1.89401 A30 1.85950 0.00001 0.00000 0.00104 0.00092 1.86043 D1 2.82732 0.00003 0.00000 -0.00024 -0.00032 2.82700 D2 -0.32071 -0.00002 0.00000 -0.00611 -0.00613 -0.32684 D3 -1.40862 0.00002 0.00000 -0.00349 -0.00349 -1.41212 D4 1.72653 -0.00004 0.00000 -0.00935 -0.00931 1.71722 D5 0.69979 0.00006 0.00000 -0.00213 -0.00224 0.69755 D6 -2.44824 0.00001 0.00000 -0.00800 -0.00806 -2.45630 D7 1.39907 -0.00003 0.00000 0.04982 0.04983 1.44890 D8 -2.86963 0.00004 0.00000 0.04802 0.04814 -2.82149 D9 -0.72549 0.00001 0.00000 0.04844 0.04853 -0.67696 D10 -0.74172 0.00001 0.00000 0.04808 0.04805 -0.69367 D11 1.27276 0.00008 0.00000 0.04628 0.04635 1.31912 D12 -2.86628 0.00005 0.00000 0.04670 0.04674 -2.81954 D13 -2.78389 -0.00003 0.00000 0.05024 0.05016 -2.73374 D14 -0.76941 0.00003 0.00000 0.04844 0.04847 -0.72095 D15 1.37473 0.00000 0.00000 0.04886 0.04885 1.42358 D16 0.01415 -0.00004 0.00000 -0.01113 -0.01112 0.00303 D17 3.13477 -0.00006 0.00000 -0.00537 -0.00530 3.12947 D18 -3.12065 0.00001 0.00000 -0.00493 -0.00498 -3.12563 D19 -0.00003 0.00000 0.00000 0.00083 0.00085 0.00082 D20 -2.81019 -0.00004 0.00000 -0.01422 -0.01410 -2.82429 D21 1.43580 0.00000 0.00000 -0.01839 -0.01837 1.41743 D22 -0.67442 -0.00005 0.00000 -0.01762 -0.01746 -0.69188 D23 0.35125 -0.00003 0.00000 -0.01966 -0.01961 0.33164 D24 -1.68594 0.00001 0.00000 -0.02384 -0.02388 -1.70982 D25 2.48702 -0.00004 0.00000 -0.02306 -0.02297 2.46405 D26 0.58223 -0.00004 0.00000 0.06276 0.06272 0.64495 D27 2.72807 -0.00004 0.00000 0.06228 0.06220 2.79027 D28 -1.54470 0.00001 0.00000 0.06359 0.06362 -1.48108 D29 2.73054 -0.00007 0.00000 0.05974 0.05971 2.79025 D30 -1.40681 -0.00007 0.00000 0.05926 0.05918 -1.34762 D31 0.60361 -0.00002 0.00000 0.06057 0.06061 0.66422 D32 -1.51765 -0.00004 0.00000 0.06293 0.06298 -1.45468 D33 0.62819 -0.00004 0.00000 0.06245 0.06245 0.69064 D34 2.63860 0.00001 0.00000 0.06376 0.06388 2.70248 D35 0.09895 0.00003 0.00000 -0.07674 -0.07671 0.02224 D36 -2.03687 0.00002 0.00000 -0.07672 -0.07665 -2.11353 D37 2.22578 0.00001 0.00000 -0.07912 -0.07917 2.14661 D38 -2.02182 0.00003 0.00000 -0.07925 -0.07917 -2.10099 D39 2.12554 0.00002 0.00000 -0.07923 -0.07911 2.04643 D40 0.10502 0.00000 0.00000 -0.08163 -0.08163 0.02338 D41 2.23551 0.00002 0.00000 -0.07759 -0.07761 2.15790 D42 0.09969 0.00001 0.00000 -0.07757 -0.07756 0.02213 D43 -1.92084 0.00000 0.00000 -0.07997 -0.08008 -2.00092 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.121221 0.001800 NO RMS Displacement 0.032831 0.001200 NO Predicted change in Energy= 1.024907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020392 1.410240 -0.246004 2 6 0 1.195562 0.787407 0.332088 3 6 0 1.325203 -0.544138 0.333837 4 6 0 0.255074 -1.392125 -0.245366 5 1 0 -0.128626 2.467169 0.113780 6 1 0 0.097851 1.451439 -1.364097 7 1 0 1.964654 1.460003 0.734849 8 1 0 2.209243 -1.054572 0.738877 9 1 0 0.351112 -2.448316 0.120090 10 1 0 0.388331 -1.415579 -1.362314 11 6 0 -1.280187 0.635305 0.098666 12 1 0 -1.620229 0.951633 1.121339 13 1 0 -2.089607 0.938655 -0.617074 14 6 0 -1.135112 -0.876162 0.082900 15 1 0 -1.857441 -1.311695 -0.657595 16 1 0 -1.430627 -1.273425 1.091023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483460 0.000000 3 C 2.442629 1.337842 0.000000 4 C 2.815871 2.443017 1.483150 0.000000 5 H 1.121722 2.150054 3.351122 3.894915 0.000000 6 H 1.125082 2.126723 2.893389 3.059760 1.807518 7 H 2.214713 1.098227 2.141562 3.466715 2.404564 8 H 3.466491 2.141474 1.098238 2.213923 4.273060 9 H 3.893648 3.350812 2.149520 1.121749 4.938844 10 H 3.065690 2.894092 2.124634 1.125114 4.185909 11 C 1.518685 2.491376 2.869573 2.566292 2.163804 12 H 2.153933 2.928919 3.396037 3.298158 2.353063 13 H 2.154469 3.422882 3.842374 3.326895 2.591515 14 C 2.564841 2.874299 2.495268 1.518747 3.491680 15 H 3.309544 3.834909 3.420717 2.153861 4.226540 16 H 3.313376 3.423430 2.949540 2.154440 4.079492 6 7 8 9 10 6 H 0.000000 7 H 2.809021 0.000000 8 H 3.893657 2.526445 0.000000 9 H 4.180316 4.272751 2.403762 0.000000 10 H 2.881697 3.892538 2.803756 1.807057 0.000000 11 C 2.169040 3.407909 3.929590 3.488598 3.020686 12 H 3.062515 3.641318 4.340046 4.055655 3.975745 13 H 2.367691 4.305407 4.928658 4.239351 3.498283 14 C 3.005283 3.935892 3.412747 2.163773 2.168062 15 H 3.457921 4.922359 4.307454 2.602769 2.356037 16 H 3.973505 4.373376 3.663408 2.344711 3.057397 11 12 13 14 15 11 C 0.000000 12 H 1.123189 0.000000 13 H 1.122259 1.800712 0.000000 14 C 1.518496 2.157436 2.166699 0.000000 15 H 2.167017 2.888518 2.262658 1.122400 0.000000 16 H 2.156538 2.233328 2.871437 1.123147 1.800361 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 -1.408515 0.064987 -0.303870 2 6 0 -0.691568 1.279448 0.156266 3 6 0 0.646083 1.301656 0.160578 4 6 0 1.406923 0.114018 -0.298086 5 1 0 -2.472014 0.078620 0.052559 6 1 0 -1.436026 0.072402 -1.428592 7 1 0 -1.301277 2.136679 0.471725 8 1 0 1.224807 2.178458 0.480613 9 1 0 2.466106 0.161734 0.068216 10 1 0 1.445063 0.131266 -1.422421 11 6 0 -0.739115 -1.211405 0.174809 12 1 0 -1.085536 -1.419818 1.222716 13 1 0 -1.104293 -2.062216 -0.459407 14 6 0 0.779178 -1.190059 0.162254 15 1 0 1.157588 -2.016125 -0.496687 16 1 0 1.147661 -1.412878 1.199572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6781709 4.6632983 2.6113585 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2094504244 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 0.000008 -0.000163 0.027228 Ang= 3.12 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) = -0.109951894386E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029350 0.000045527 0.000106065 2 6 0.000061049 0.000110707 -0.000058816 3 6 0.000044700 0.000036343 0.000053759 4 6 -0.000052945 -0.000174492 -0.000009261 5 1 0.000016474 -0.000009299 -0.000009042 6 1 -0.000016773 -0.000016956 0.000056718 7 1 -0.000001843 0.000022105 0.000004985 8 1 0.000051123 -0.000017048 -0.000003693 9 1 0.000002409 -0.000003049 0.000034180 10 1 -0.000009886 -0.000036432 -0.000077280 11 6 -0.000044597 0.000024916 -0.000063601 12 1 0.000031373 -0.000051090 -0.000041361 13 1 0.000007796 -0.000054828 -0.000001286 14 6 -0.000091890 -0.000002065 0.000015126 15 1 0.000032338 0.000099395 0.000005936 16 1 0.000000021 0.000026266 -0.000012429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174492 RMS 0.000051015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186916 RMS 0.000037351 Search for a saddle point. Step number 35 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 30 31 32 33 34 35 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00015 0.00149 0.01016 0.01612 0.01928 Eigenvalues --- 0.03151 0.03194 0.03962 0.04606 0.04910 Eigenvalues --- 0.05272 0.05822 0.05910 0.08039 0.08327 Eigenvalues --- 0.08361 0.09227 0.09481 0.10236 0.11900 Eigenvalues --- 0.12647 0.16003 0.16087 0.20121 0.20845 Eigenvalues --- 0.21970 0.29081 0.29850 0.32194 0.32209 Eigenvalues --- 0.32277 0.32327 0.32382 0.32447 0.32574 Eigenvalues --- 0.33528 0.33720 0.34364 0.35608 0.38821 Eigenvalues --- 0.42937 0.58275 Eigenvectors required to have negative eigenvalues: D40 D43 D37 D39 D38 1 -0.24405 -0.23849 -0.23801 -0.23753 -0.23676 D42 D36 D41 D35 D28 1 -0.23197 -0.23150 -0.23119 -0.23072 0.17645 RFO step: Lambda0=1.090658063D-06 Lambda=-4.49464295D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01038724 RMS(Int)= 0.00005949 Iteration 2 RMS(Cart)= 0.00007175 RMS(Int)= 0.00001630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80333 0.00001 0.00000 -0.00009 -0.00009 2.80324 R2 2.11975 -0.00001 0.00000 0.00031 0.00031 2.12006 R3 2.12610 -0.00006 0.00000 0.00005 0.00005 2.12615 R4 2.86990 0.00000 0.00000 -0.00055 -0.00057 2.86933 R5 2.52816 0.00013 0.00000 0.00059 0.00060 2.52876 R6 2.07535 0.00001 0.00000 0.00042 0.00042 2.07577 R7 2.80275 0.00019 0.00000 0.00086 0.00087 2.80362 R8 2.07537 0.00005 0.00000 0.00044 0.00044 2.07581 R9 2.11980 0.00001 0.00000 0.00035 0.00035 2.12015 R10 2.12616 0.00008 0.00000 0.00005 0.00005 2.12621 R11 2.87002 0.00007 0.00000 0.00006 0.00007 2.87009 R12 2.12252 -0.00006 0.00000 -0.00008 -0.00008 2.12244 R13 2.12076 -0.00002 0.00000 0.00022 0.00022 2.12098 R14 2.86954 -0.00006 0.00000 0.00016 0.00015 2.86969 R15 2.12103 -0.00006 0.00000 -0.00006 -0.00006 2.12097 R16 2.12244 -0.00002 0.00000 0.00003 0.00003 2.12247 A1 1.92805 -0.00002 0.00000 -0.00089 -0.00087 1.92717 A2 1.89283 -0.00001 0.00000 -0.00137 -0.00135 1.89148 A3 1.95764 0.00004 0.00000 0.00413 0.00406 1.96170 A4 1.86961 0.00001 0.00000 -0.00076 -0.00077 1.86884 A5 1.90494 0.00002 0.00000 -0.00059 -0.00056 1.90437 A6 1.90859 -0.00004 0.00000 -0.00075 -0.00074 1.90786 A7 2.09187 -0.00003 0.00000 0.00231 0.00228 2.09415 A8 2.04857 0.00000 0.00000 -0.00146 -0.00145 2.04712 A9 2.14268 0.00003 0.00000 -0.00087 -0.00085 2.14182 A10 2.09281 0.00000 0.00000 0.00147 0.00145 2.09426 A11 2.14251 -0.00001 0.00000 -0.00080 -0.00079 2.14172 A12 2.04777 0.00000 0.00000 -0.00068 -0.00067 2.04711 A13 1.92765 0.00002 0.00000 -0.00045 -0.00044 1.92721 A14 1.89036 0.00002 0.00000 0.00121 0.00121 1.89157 A15 1.96254 -0.00005 0.00000 -0.00081 -0.00083 1.96171 A16 1.86885 -0.00001 0.00000 -0.00007 -0.00007 1.86878 A17 1.90480 0.00003 0.00000 -0.00046 -0.00045 1.90435 A18 1.90717 -0.00001 0.00000 0.00064 0.00064 1.90781 A19 1.89028 -0.00001 0.00000 0.00007 0.00009 1.89037 A20 1.89191 0.00003 0.00000 -0.00097 -0.00094 1.89097 A21 2.01119 0.00004 0.00000 0.00290 0.00282 2.01401 A22 1.86107 0.00002 0.00000 -0.00031 -0.00032 1.86075 A23 1.89516 -0.00003 0.00000 -0.00106 -0.00103 1.89413 A24 1.90852 -0.00004 0.00000 -0.00085 -0.00083 1.90769 A25 2.01291 0.00004 0.00000 0.00125 0.00120 2.01411 A26 1.89089 0.00001 0.00000 0.00030 0.00031 1.89120 A27 1.89092 0.00001 0.00000 -0.00068 -0.00066 1.89026 A28 1.90880 -0.00004 0.00000 -0.00104 -0.00101 1.90779 A29 1.89401 -0.00004 0.00000 -0.00009 -0.00008 1.89392 A30 1.86043 0.00002 0.00000 0.00020 0.00019 1.86062 D1 2.82700 -0.00001 0.00000 -0.00931 -0.00933 2.81768 D2 -0.32684 0.00002 0.00000 -0.01087 -0.01088 -0.33772 D3 -1.41212 -0.00002 0.00000 -0.01154 -0.01154 -1.42366 D4 1.71722 0.00001 0.00000 -0.01310 -0.01309 1.70413 D5 0.69755 -0.00005 0.00000 -0.01079 -0.01081 0.68674 D6 -2.45630 -0.00003 0.00000 -0.01235 -0.01236 -2.46866 D7 1.44890 0.00000 0.00000 0.02312 0.02312 1.47202 D8 -2.82149 0.00003 0.00000 0.02230 0.02230 -2.79919 D9 -0.67696 0.00002 0.00000 0.02246 0.02246 -0.65450 D10 -0.69367 -0.00002 0.00000 0.02188 0.02188 -0.67179 D11 1.31912 0.00001 0.00000 0.02106 0.02107 1.34018 D12 -2.81954 0.00000 0.00000 0.02122 0.02123 -2.79831 D13 -2.73374 -0.00002 0.00000 0.02356 0.02354 -2.71019 D14 -0.72095 0.00001 0.00000 0.02273 0.02273 -0.69822 D15 1.42358 0.00001 0.00000 0.02290 0.02289 1.44647 D16 0.00303 0.00002 0.00000 -0.00259 -0.00259 0.00043 D17 3.12947 0.00002 0.00000 -0.00306 -0.00306 3.12641 D18 -3.12563 -0.00001 0.00000 -0.00094 -0.00095 -3.12658 D19 0.00082 0.00000 0.00000 -0.00141 -0.00142 -0.00060 D20 -2.82429 0.00002 0.00000 0.00696 0.00696 -2.81733 D21 1.41743 0.00001 0.00000 0.00658 0.00658 1.42401 D22 -0.69188 0.00004 0.00000 0.00548 0.00548 -0.68640 D23 0.33164 0.00002 0.00000 0.00741 0.00741 0.33905 D24 -1.70982 0.00001 0.00000 0.00703 0.00703 -1.70280 D25 2.46405 0.00004 0.00000 0.00592 0.00593 2.46998 D26 0.64495 -0.00003 0.00000 0.00704 0.00702 0.65197 D27 2.79027 -0.00005 0.00000 0.00679 0.00678 2.79704 D28 -1.48108 -0.00001 0.00000 0.00682 0.00681 -1.47427 D29 2.79025 -0.00001 0.00000 0.00558 0.00557 2.79582 D30 -1.34762 -0.00004 0.00000 0.00533 0.00532 -1.34230 D31 0.66422 0.00000 0.00000 0.00536 0.00536 0.66958 D32 -1.45468 -0.00001 0.00000 0.00560 0.00559 -1.44908 D33 0.69064 -0.00004 0.00000 0.00535 0.00535 0.69599 D34 2.70248 0.00000 0.00000 0.00538 0.00538 2.70786 D35 0.02224 -0.00003 0.00000 -0.02054 -0.02055 0.00169 D36 -2.11353 -0.00003 0.00000 -0.02102 -0.02102 -2.13455 D37 2.14661 -0.00001 0.00000 -0.02064 -0.02065 2.12596 D38 -2.10099 -0.00001 0.00000 -0.02182 -0.02182 -2.12281 D39 2.04643 -0.00001 0.00000 -0.02230 -0.02229 2.02414 D40 0.02338 0.00000 0.00000 -0.02192 -0.02192 0.00146 D41 2.15790 0.00000 0.00000 -0.02041 -0.02042 2.13748 D42 0.02213 0.00000 0.00000 -0.02088 -0.02089 0.00125 D43 -2.00092 0.00002 0.00000 -0.02050 -0.02052 -2.02143 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.039484 0.001800 NO RMS Displacement 0.010383 0.001200 NO Predicted change in Energy=-1.693644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020425 1.413195 -0.239343 2 6 0 1.196685 0.786127 0.331570 3 6 0 1.326854 -0.545686 0.329017 4 6 0 0.254168 -1.394593 -0.245265 5 1 0 -0.129917 2.465753 0.133171 6 1 0 0.100132 1.468987 -1.356584 7 1 0 1.968395 1.457321 0.732262 8 1 0 2.214369 -1.056159 0.726977 9 1 0 0.350383 -2.449802 0.123533 10 1 0 0.383469 -1.422096 -1.362615 11 6 0 -1.281607 0.635042 0.091397 12 1 0 -1.638054 0.955910 1.107000 13 1 0 -2.081357 0.931940 -0.637968 14 6 0 -1.134255 -0.876360 0.087035 15 1 0 -1.861058 -1.317976 -0.645386 16 1 0 -1.422973 -1.265765 1.100198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483413 0.000000 3 C 2.444464 1.338161 0.000000 4 C 2.821189 2.444712 1.483610 0.000000 5 H 1.121888 2.149507 3.351015 3.897820 0.000000 6 H 1.125111 2.125698 2.899138 3.075524 1.807162 7 H 2.213903 1.098449 2.141546 3.468075 2.403905 8 H 3.467821 2.141505 1.098471 2.214087 4.272253 9 H 3.897682 3.351231 2.149739 1.121934 4.938974 10 H 3.076320 2.899627 2.125956 1.125143 4.197179 11 C 1.518384 2.494483 2.873091 2.567365 2.163247 12 H 2.153711 2.943784 3.413316 3.306658 2.345729 13 H 2.153590 3.421524 3.838533 3.319886 2.599106 14 C 2.566944 2.873490 2.494986 1.518785 3.490063 15 H 3.318448 3.838163 3.421795 2.154100 4.233156 16 H 3.307316 3.415210 2.945298 2.153988 4.065878 6 7 8 9 10 6 H 0.000000 7 H 2.802467 0.000000 8 H 3.897125 2.525492 0.000000 9 H 4.196461 4.272485 2.404336 0.000000 10 H 2.904940 3.897633 2.802231 1.807183 0.000000 11 C 2.168252 3.413117 3.935222 3.490084 3.019676 12 H 3.058396 3.660371 4.362798 4.064476 3.980008 13 H 2.358754 4.307441 4.926345 4.234315 3.484532 14 C 3.018012 3.935584 3.413962 2.163609 2.168593 15 H 3.481269 4.925942 4.308253 2.600527 2.358635 16 H 3.979258 4.364854 3.662443 2.345337 3.058286 11 12 13 14 15 11 C 0.000000 12 H 1.123148 0.000000 13 H 1.122373 1.800557 0.000000 14 C 1.518574 2.156700 2.166236 0.000000 15 H 2.166308 2.879435 2.260688 1.122368 0.000000 16 H 2.156556 2.232072 2.878298 1.123162 1.800475 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 -1.410448 0.088728 -0.297539 2 6 0 -0.669818 1.291198 0.156383 3 6 0 0.668343 1.291873 0.156853 4 6 0 1.410740 0.090262 -0.297102 5 1 0 -2.469519 0.118924 0.071364 6 1 0 -1.451728 0.101044 -1.421826 7 1 0 -1.264073 2.160216 0.469846 8 1 0 1.261418 2.161753 0.470237 9 1 0 2.469454 0.121262 0.072900 10 1 0 1.453211 0.103223 -1.421368 11 6 0 -0.758810 -1.201675 0.166917 12 1 0 -1.115021 -1.421622 1.209125 13 1 0 -1.130052 -2.038514 -0.482391 14 6 0 0.759764 -1.201421 0.166030 15 1 0 1.130634 -2.037292 -0.484726 16 1 0 1.117050 -1.422792 1.207584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6773413 4.6580211 2.6062434 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1735237594 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000189 0.000032 0.008148 Ang= -0.93 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) = -0.109953667994E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234004 -0.000025116 0.000041642 2 6 -0.000077896 -0.000476693 -0.000033832 3 6 -0.000225173 0.000333153 -0.000166413 4 6 0.000087138 0.000237372 0.000157020 5 1 0.000033823 -0.000036107 -0.000010405 6 1 0.000025414 -0.000006623 -0.000011064 7 1 -0.000051816 -0.000062355 -0.000024057 8 1 -0.000096503 0.000043431 -0.000009266 9 1 0.000020176 0.000095669 -0.000014375 10 1 0.000020276 0.000029905 0.000034138 11 6 -0.000091268 -0.000168362 -0.000006201 12 1 -0.000000198 -0.000033934 0.000011870 13 1 -0.000006398 -0.000032605 0.000019461 14 6 0.000092245 0.000045879 0.000005926 15 1 0.000030825 0.000033112 0.000005741 16 1 0.000005352 0.000023271 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476693 RMS 0.000116939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606795 RMS 0.000091262 Search for a saddle point. Step number 36 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 30 31 34 35 36 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00053 0.00175 0.01016 0.01611 0.01927 Eigenvalues --- 0.03141 0.03194 0.03953 0.04597 0.04907 Eigenvalues --- 0.05267 0.05809 0.05907 0.08060 0.08336 Eigenvalues --- 0.08376 0.09252 0.09488 0.10251 0.11914 Eigenvalues --- 0.12658 0.16003 0.16087 0.20166 0.20875 Eigenvalues --- 0.21971 0.29080 0.29846 0.32196 0.32214 Eigenvalues --- 0.32277 0.32328 0.32382 0.32447 0.32575 Eigenvalues --- 0.33526 0.33720 0.34366 0.35640 0.38832 Eigenvalues --- 0.42944 0.58319 Eigenvectors required to have negative eigenvalues: D40 D37 D43 D38 D35 1 0.23892 0.23660 0.23524 0.23206 0.22974 D39 D41 D36 D42 D34 1 0.22925 0.22838 0.22693 0.22556 -0.19725 RFO step: Lambda0=5.308576800D-07 Lambda=-2.38253744D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376896 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80324 -0.00021 0.00000 -0.00027 -0.00027 2.80297 R2 2.12006 -0.00004 0.00000 -0.00019 -0.00019 2.11987 R3 2.12615 0.00001 0.00000 -0.00007 -0.00007 2.12609 R4 2.86933 0.00009 0.00000 0.00044 0.00044 2.86977 R5 2.52876 -0.00061 0.00000 -0.00078 -0.00078 2.52798 R6 2.07577 -0.00008 0.00000 -0.00026 -0.00026 2.07551 R7 2.80362 -0.00038 0.00000 -0.00079 -0.00079 2.80282 R8 2.07581 -0.00010 0.00000 -0.00026 -0.00026 2.07555 R9 2.12015 -0.00009 0.00000 -0.00026 -0.00026 2.11989 R10 2.12621 -0.00003 0.00000 0.00002 0.00002 2.12623 R11 2.87009 -0.00017 0.00000 -0.00023 -0.00023 2.86986 R12 2.12244 0.00000 0.00000 -0.00004 -0.00004 2.12240 R13 2.12098 -0.00002 0.00000 -0.00013 -0.00013 2.12085 R14 2.86969 -0.00024 0.00000 -0.00040 -0.00041 2.86928 R15 2.12097 -0.00004 0.00000 -0.00009 -0.00009 2.12088 R16 2.12247 -0.00001 0.00000 -0.00003 -0.00003 2.12244 A1 1.92717 0.00000 0.00000 0.00020 0.00020 1.92737 A2 1.89148 -0.00002 0.00000 0.00039 0.00040 1.89188 A3 1.96170 -0.00002 0.00000 -0.00138 -0.00139 1.96031 A4 1.86884 0.00000 0.00000 0.00029 0.00029 1.86913 A5 1.90437 0.00001 0.00000 0.00036 0.00036 1.90473 A6 1.90786 0.00003 0.00000 0.00022 0.00022 1.90808 A7 2.09415 0.00003 0.00000 -0.00068 -0.00068 2.09347 A8 2.04712 0.00000 0.00000 0.00047 0.00047 2.04759 A9 2.14182 -0.00003 0.00000 0.00022 0.00022 2.14204 A10 2.09426 0.00006 0.00000 -0.00028 -0.00029 2.09397 A11 2.14172 -0.00003 0.00000 0.00018 0.00019 2.14191 A12 2.04711 -0.00003 0.00000 0.00011 0.00011 2.04721 A13 1.92721 -0.00004 0.00000 -0.00010 -0.00010 1.92711 A14 1.89157 -0.00005 0.00000 -0.00059 -0.00059 1.89098 A15 1.96171 0.00007 0.00000 0.00060 0.00060 1.96231 A16 1.86878 0.00002 0.00000 0.00005 0.00005 1.86883 A17 1.90435 -0.00003 0.00000 0.00021 0.00021 1.90455 A18 1.90781 0.00002 0.00000 -0.00019 -0.00019 1.90762 A19 1.89037 0.00005 0.00000 -0.00001 -0.00001 1.89036 A20 1.89097 0.00005 0.00000 0.00061 0.00062 1.89159 A21 2.01401 -0.00010 0.00000 -0.00099 -0.00100 2.01301 A22 1.86075 -0.00001 0.00000 0.00023 0.00022 1.86097 A23 1.89413 -0.00001 0.00000 0.00012 0.00013 1.89426 A24 1.90769 0.00002 0.00000 0.00012 0.00012 1.90781 A25 2.01411 -0.00005 0.00000 -0.00030 -0.00031 2.01380 A26 1.89120 0.00002 0.00000 -0.00011 -0.00011 1.89109 A27 1.89026 0.00002 0.00000 0.00038 0.00039 1.89065 A28 1.90779 0.00001 0.00000 0.00003 0.00003 1.90782 A29 1.89392 0.00000 0.00000 -0.00008 -0.00007 1.89385 A30 1.86062 0.00000 0.00000 0.00011 0.00011 1.86073 D1 2.81768 0.00004 0.00000 0.00313 0.00313 2.82080 D2 -0.33772 0.00001 0.00000 0.00378 0.00378 -0.33394 D3 -1.42366 0.00002 0.00000 0.00382 0.00382 -1.41984 D4 1.70413 -0.00001 0.00000 0.00447 0.00447 1.70860 D5 0.68674 0.00003 0.00000 0.00349 0.00349 0.69023 D6 -2.46866 0.00001 0.00000 0.00414 0.00414 -2.46452 D7 1.47202 -0.00001 0.00000 -0.00830 -0.00830 1.46372 D8 -2.79919 0.00003 0.00000 -0.00772 -0.00772 -2.80691 D9 -0.65450 0.00003 0.00000 -0.00778 -0.00778 -0.66228 D10 -0.67179 -0.00001 0.00000 -0.00787 -0.00787 -0.67966 D11 1.34018 0.00003 0.00000 -0.00729 -0.00729 1.33289 D12 -2.79831 0.00003 0.00000 -0.00735 -0.00735 -2.80566 D13 -2.71019 -0.00003 0.00000 -0.00855 -0.00855 -2.71874 D14 -0.69822 0.00001 0.00000 -0.00796 -0.00796 -0.70618 D15 1.44647 0.00001 0.00000 -0.00802 -0.00802 1.43845 D16 0.00043 -0.00002 0.00000 0.00074 0.00074 0.00118 D17 3.12641 -0.00003 0.00000 0.00150 0.00150 3.12791 D18 -3.12658 0.00000 0.00000 0.00005 0.00005 -3.12652 D19 -0.00060 0.00000 0.00000 0.00081 0.00081 0.00021 D20 -2.81733 -0.00003 0.00000 -0.00181 -0.00181 -2.81914 D21 1.42401 -0.00001 0.00000 -0.00146 -0.00146 1.42255 D22 -0.68640 -0.00005 0.00000 -0.00119 -0.00119 -0.68759 D23 0.33905 -0.00003 0.00000 -0.00253 -0.00253 0.33652 D24 -1.70280 -0.00001 0.00000 -0.00218 -0.00218 -1.70498 D25 2.46998 -0.00005 0.00000 -0.00192 -0.00192 2.46806 D26 0.65197 0.00000 0.00000 -0.00344 -0.00344 0.64853 D27 2.79704 0.00000 0.00000 -0.00371 -0.00371 2.79333 D28 -1.47427 0.00002 0.00000 -0.00343 -0.00343 -1.47770 D29 2.79582 -0.00002 0.00000 -0.00302 -0.00302 2.79280 D30 -1.34230 -0.00003 0.00000 -0.00328 -0.00328 -1.34558 D31 0.66958 0.00000 0.00000 -0.00300 -0.00300 0.66657 D32 -1.44908 0.00000 0.00000 -0.00295 -0.00295 -1.45204 D33 0.69599 -0.00001 0.00000 -0.00322 -0.00322 0.69277 D34 2.70786 0.00002 0.00000 -0.00294 -0.00294 2.70492 D35 0.00169 0.00000 0.00000 0.00779 0.00779 0.00948 D36 -2.13455 0.00001 0.00000 0.00813 0.00813 -2.12641 D37 2.12596 -0.00001 0.00000 0.00802 0.00802 2.13398 D38 -2.12281 0.00001 0.00000 0.00839 0.00839 -2.11442 D39 2.02414 0.00001 0.00000 0.00873 0.00873 2.03287 D40 0.00146 0.00000 0.00000 0.00862 0.00862 0.01008 D41 2.13748 0.00002 0.00000 0.00798 0.00798 2.14547 D42 0.00125 0.00002 0.00000 0.00833 0.00833 0.00957 D43 -2.02143 0.00000 0.00000 0.00822 0.00822 -2.01322 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.014556 0.001800 NO RMS Displacement 0.003770 0.001200 NO Predicted change in Energy=-9.265119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020368 1.412185 -0.241587 2 6 0 1.196294 0.786483 0.331401 3 6 0 1.326209 -0.544944 0.330343 4 6 0 0.254485 -1.393634 -0.244970 5 1 0 -0.129150 2.466194 0.126703 6 1 0 0.099231 1.463060 -1.359130 7 1 0 1.967189 1.458042 0.732677 8 1 0 2.212433 -1.055328 0.730899 9 1 0 0.350809 -2.448836 0.123403 10 1 0 0.385365 -1.420462 -1.362164 11 6 0 -1.281157 0.635030 0.094039 12 1 0 -1.631596 0.953857 1.112350 13 1 0 -2.084586 0.934124 -0.630265 14 6 0 -1.134576 -0.876212 0.085358 15 1 0 -1.859407 -1.315162 -0.650542 16 1 0 -1.426366 -1.268558 1.096486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483268 0.000000 3 C 2.443506 1.337750 0.000000 4 C 2.819251 2.443792 1.483190 0.000000 5 H 1.121788 2.149450 3.350595 3.896613 0.000000 6 H 1.125076 2.125841 2.896873 3.070205 1.807246 7 H 2.213973 1.098313 2.141186 3.467161 2.403791 8 H 3.466951 2.141123 1.098331 2.213669 4.271907 9 H 3.895956 3.350433 2.149194 1.121796 4.938410 10 H 3.073141 2.897650 2.125158 1.125154 4.193751 11 C 1.518618 2.493400 2.871677 2.566828 2.163642 12 H 2.153895 2.938512 3.406838 3.303079 2.348618 13 H 2.154207 3.422101 3.839782 3.322373 2.596915 14 C 2.566147 2.873682 2.495039 1.518662 3.490597 15 H 3.314774 3.836461 3.421041 2.153877 4.230432 16 H 3.309631 3.418611 2.947416 2.154162 4.070827 6 7 8 9 10 6 H 0.000000 7 H 2.804452 0.000000 8 H 3.895655 2.525307 0.000000 9 H 4.190957 4.271720 2.403448 0.000000 10 H 2.897685 3.895678 2.802216 1.807112 0.000000 11 C 2.168594 3.411298 3.932947 3.489184 3.020408 12 H 3.059945 3.653711 4.354181 4.060328 3.978534 13 H 2.362217 4.306853 4.926973 4.235986 3.490044 14 C 3.013472 3.935570 3.413397 2.163553 2.168351 15 H 3.472301 4.924103 4.307642 2.601780 2.357222 16 H 3.977341 4.368401 3.663330 2.344845 3.057843 11 12 13 14 15 11 C 0.000000 12 H 1.123128 0.000000 13 H 1.122306 1.800638 0.000000 14 C 1.518359 2.156593 2.166091 0.000000 15 H 2.166108 2.882383 2.260620 1.122321 0.000000 16 H 2.156302 2.231928 2.875193 1.123147 1.800501 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 -1.409894 0.079232 -0.299583 2 6 0 -0.678504 1.286463 0.156207 3 6 0 0.659213 1.295848 0.157983 4 6 0 1.409280 0.099958 -0.297097 5 1 0 -2.470454 0.102925 0.065188 6 1 0 -1.446612 0.089751 -1.424011 7 1 0 -1.278837 2.150879 0.470336 8 1 0 1.246406 2.168619 0.473906 9 1 0 2.467826 0.138001 0.072307 10 1 0 1.450964 0.114731 -1.421381 11 6 0 -0.750710 -1.205854 0.169705 12 1 0 -1.102746 -1.421991 1.214105 13 1 0 -1.119087 -2.048110 -0.474091 14 6 0 0.767613 -1.196827 0.164366 15 1 0 1.141392 -2.028466 -0.490057 16 1 0 1.129158 -1.419264 1.204206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779438 4.6609072 2.6082320 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1918588221 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000031 -0.000021 -0.003309 Ang= 0.38 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) = -0.109962549100E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032118 0.000021044 0.000007227 2 6 0.000007675 0.000078140 0.000006689 3 6 0.000012517 -0.000052983 0.000034841 4 6 -0.000015181 -0.000043729 -0.000025080 5 1 -0.000003702 -0.000004896 -0.000002499 6 1 -0.000003317 -0.000003949 -0.000010182 7 1 0.000008653 0.000014438 0.000001839 8 1 0.000021756 -0.000011063 -0.000000898 9 1 -0.000002574 -0.000009437 0.000006592 10 1 -0.000006133 -0.000005012 -0.000013695 11 6 0.000002805 0.000047219 -0.000008297 12 1 0.000003391 0.000007335 0.000008260 13 1 0.000008748 0.000003627 0.000001384 14 6 -0.000006461 -0.000034756 0.000006073 15 1 -0.000000086 -0.000002407 -0.000010161 16 1 0.000004028 -0.000003572 -0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078140 RMS 0.000020460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102519 RMS 0.000015550 Search for a saddle point. Step number 37 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 30 31 33 34 35 36 37 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00084 0.00184 0.01017 0.01615 0.01929 Eigenvalues --- 0.03146 0.03194 0.03956 0.04600 0.04908 Eigenvalues --- 0.05268 0.05813 0.05906 0.08054 0.08335 Eigenvalues --- 0.08372 0.09244 0.09488 0.10247 0.11910 Eigenvalues --- 0.12654 0.16003 0.16087 0.20155 0.20867 Eigenvalues --- 0.21972 0.29082 0.29865 0.32196 0.32214 Eigenvalues --- 0.32277 0.32328 0.32382 0.32447 0.32575 Eigenvalues --- 0.33528 0.33720 0.34388 0.35648 0.38839 Eigenvalues --- 0.42952 0.58419 Eigenvectors required to have negative eigenvalues: D40 D37 D38 D39 D43 1 0.24056 0.23658 0.23523 0.23404 0.23388 D35 D36 D41 D42 D34 1 0.23125 0.23006 0.22855 0.22736 -0.18220 RFO step: Lambda0=1.002823742D-07 Lambda=-6.18516185D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106576 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80297 0.00003 0.00000 -0.00001 -0.00001 2.80296 R2 2.11987 -0.00001 0.00000 -0.00001 -0.00001 2.11986 R3 2.12609 0.00001 0.00000 0.00004 0.00004 2.12613 R4 2.86977 -0.00002 0.00000 -0.00001 -0.00001 2.86976 R5 2.52798 0.00010 0.00000 0.00006 0.00006 2.52804 R6 2.07551 0.00002 0.00000 0.00002 0.00002 2.07553 R7 2.80282 0.00006 0.00000 0.00005 0.00005 2.80288 R8 2.07555 0.00002 0.00000 0.00002 0.00002 2.07557 R9 2.11989 0.00001 0.00000 0.00001 0.00001 2.11989 R10 2.12623 0.00001 0.00000 0.00000 0.00000 2.12623 R11 2.86986 0.00001 0.00000 -0.00003 -0.00003 2.86982 R12 2.12240 0.00001 0.00000 0.00002 0.00002 2.12242 R13 2.12085 -0.00001 0.00000 -0.00001 -0.00001 2.12084 R14 2.86928 0.00006 0.00000 0.00007 0.00007 2.86935 R15 2.12088 0.00001 0.00000 0.00000 0.00000 2.12088 R16 2.12244 0.00000 0.00000 -0.00001 -0.00001 2.12243 A1 1.92737 0.00000 0.00000 -0.00003 -0.00003 1.92734 A2 1.89188 0.00001 0.00000 -0.00012 -0.00012 1.89176 A3 1.96031 0.00000 0.00000 0.00027 0.00027 1.96058 A4 1.86913 0.00000 0.00000 -0.00003 -0.00003 1.86911 A5 1.90473 0.00000 0.00000 -0.00003 -0.00003 1.90471 A6 1.90808 -0.00001 0.00000 -0.00008 -0.00008 1.90800 A7 2.09347 0.00000 0.00000 0.00008 0.00008 2.09355 A8 2.04759 0.00000 0.00000 -0.00008 -0.00008 2.04752 A9 2.14204 0.00001 0.00000 -0.00001 -0.00001 2.14204 A10 2.09397 0.00000 0.00000 -0.00004 -0.00004 2.09394 A11 2.14191 0.00000 0.00000 0.00001 0.00001 2.14192 A12 2.04721 0.00000 0.00000 0.00002 0.00002 2.04724 A13 1.92711 0.00001 0.00000 0.00002 0.00002 1.92713 A14 1.89098 0.00001 0.00000 0.00016 0.00016 1.89114 A15 1.96231 -0.00002 0.00000 -0.00029 -0.00030 1.96202 A16 1.86883 0.00000 0.00000 0.00006 0.00006 1.86889 A17 1.90455 0.00001 0.00000 0.00000 0.00000 1.90456 A18 1.90762 0.00000 0.00000 0.00006 0.00006 1.90769 A19 1.89036 -0.00001 0.00000 0.00002 0.00002 1.89038 A20 1.89159 -0.00001 0.00000 -0.00011 -0.00011 1.89148 A21 2.01301 0.00001 0.00000 0.00013 0.00013 2.01314 A22 1.86097 0.00000 0.00000 -0.00001 -0.00001 1.86097 A23 1.89426 0.00000 0.00000 -0.00004 -0.00004 1.89422 A24 1.90781 0.00000 0.00000 0.00000 0.00000 1.90781 A25 2.01380 0.00001 0.00000 -0.00007 -0.00007 2.01373 A26 1.89109 -0.00001 0.00000 0.00003 0.00003 1.89112 A27 1.89065 -0.00001 0.00000 -0.00007 -0.00007 1.89058 A28 1.90782 0.00000 0.00000 -0.00001 -0.00001 1.90781 A29 1.89385 0.00000 0.00000 0.00007 0.00007 1.89392 A30 1.86073 0.00000 0.00000 0.00007 0.00007 1.86079 D1 2.82080 0.00000 0.00000 -0.00029 -0.00029 2.82051 D2 -0.33394 0.00000 0.00000 -0.00051 -0.00051 -0.33445 D3 -1.41984 0.00000 0.00000 -0.00041 -0.00041 -1.42025 D4 1.70860 0.00000 0.00000 -0.00062 -0.00062 1.70798 D5 0.69023 0.00000 0.00000 -0.00042 -0.00042 0.68981 D6 -2.46452 0.00000 0.00000 -0.00063 -0.00063 -2.46515 D7 1.46372 0.00000 0.00000 0.00194 0.00194 1.46566 D8 -2.80691 0.00000 0.00000 0.00188 0.00188 -2.80502 D9 -0.66228 -0.00001 0.00000 0.00189 0.00189 -0.66039 D10 -0.67966 0.00000 0.00000 0.00182 0.00182 -0.67785 D11 1.33289 0.00000 0.00000 0.00176 0.00176 1.33466 D12 -2.80566 -0.00001 0.00000 0.00176 0.00176 -2.80390 D13 -2.71874 0.00000 0.00000 0.00191 0.00191 -2.71683 D14 -0.70618 0.00000 0.00000 0.00185 0.00185 -0.70433 D15 1.43845 0.00000 0.00000 0.00186 0.00186 1.44030 D16 0.00118 0.00001 0.00000 -0.00027 -0.00027 0.00090 D17 3.12791 0.00000 0.00000 -0.00034 -0.00034 3.12757 D18 -3.12652 0.00000 0.00000 -0.00005 -0.00005 -3.12658 D19 0.00021 0.00000 0.00000 -0.00012 -0.00012 0.00009 D20 -2.81914 0.00000 0.00000 -0.00015 -0.00015 -2.81928 D21 1.42255 0.00000 0.00000 -0.00033 -0.00033 1.42222 D22 -0.68759 0.00000 0.00000 -0.00034 -0.00034 -0.68793 D23 0.33652 0.00001 0.00000 -0.00008 -0.00008 0.33644 D24 -1.70498 0.00000 0.00000 -0.00026 -0.00026 -1.70524 D25 2.46806 0.00001 0.00000 -0.00027 -0.00027 2.46779 D26 0.64853 0.00000 0.00000 0.00180 0.00180 0.65033 D27 2.79333 0.00000 0.00000 0.00176 0.00176 2.79509 D28 -1.47770 0.00000 0.00000 0.00182 0.00182 -1.47588 D29 2.79280 0.00000 0.00000 0.00163 0.00163 2.79443 D30 -1.34558 0.00000 0.00000 0.00159 0.00159 -1.34399 D31 0.66657 0.00000 0.00000 0.00165 0.00165 0.66822 D32 -1.45204 0.00000 0.00000 0.00174 0.00174 -1.45029 D33 0.69277 0.00000 0.00000 0.00170 0.00170 0.69447 D34 2.70492 0.00000 0.00000 0.00176 0.00176 2.70668 D35 0.00948 0.00000 0.00000 -0.00254 -0.00254 0.00694 D36 -2.12641 0.00000 0.00000 -0.00252 -0.00252 -2.12894 D37 2.13398 0.00000 0.00000 -0.00263 -0.00263 2.13135 D38 -2.11442 0.00000 0.00000 -0.00263 -0.00263 -2.11705 D39 2.03287 0.00000 0.00000 -0.00261 -0.00261 2.03026 D40 0.01008 0.00000 0.00000 -0.00272 -0.00272 0.00736 D41 2.14547 0.00000 0.00000 -0.00260 -0.00260 2.14287 D42 0.00957 0.00000 0.00000 -0.00258 -0.00258 0.00699 D43 -2.01322 0.00000 0.00000 -0.00269 -0.00269 -2.01590 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003986 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy= 1.920751D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020295 1.412290 -0.241162 2 6 0 1.196280 0.786297 0.331673 3 6 0 1.326233 -0.545155 0.330118 4 6 0 0.254379 -1.393639 -0.245330 5 1 0 -0.129200 2.466040 0.127816 6 1 0 0.099717 1.463968 -1.358648 7 1 0 1.967221 1.457734 0.733099 8 1 0 2.212574 -1.055674 0.730279 9 1 0 0.350834 -2.449022 0.122499 10 1 0 0.384703 -1.419879 -1.362603 11 6 0 -1.281299 0.635003 0.093321 12 1 0 -1.633297 0.954536 1.110885 13 1 0 -2.083738 0.933366 -0.632374 14 6 0 -1.134426 -0.876256 0.086057 15 1 0 -1.860006 -1.316109 -0.648568 16 1 0 -1.424871 -1.267660 1.097935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483261 0.000000 3 C 2.443581 1.337780 0.000000 4 C 2.819344 2.443815 1.483218 0.000000 5 H 1.121782 2.149417 3.350598 3.896601 0.000000 6 H 1.125099 2.125764 2.897041 3.070719 1.807243 7 H 2.213926 1.098326 2.141221 3.467201 2.403753 8 H 3.467023 2.141167 1.098344 2.213720 4.271924 9 H 3.896115 3.350496 2.149237 1.121800 4.938451 10 H 3.072919 2.897662 2.125306 1.125154 4.193544 11 C 1.518613 2.493612 2.871945 2.566784 2.163612 12 H 2.153914 2.939725 3.408443 3.304023 2.348058 13 H 2.154115 3.421920 3.839312 3.321377 2.597537 14 C 2.566282 2.873430 2.494801 1.518645 3.490439 15 H 3.315822 3.836909 3.421157 2.153889 4.231207 16 H 3.308798 3.417065 2.946206 2.154092 4.069448 6 7 8 9 10 6 H 0.000000 7 H 2.804106 0.000000 8 H 3.895686 2.525357 0.000000 9 H 4.191461 4.271801 2.403516 0.000000 10 H 2.897896 3.895765 2.802483 1.807156 0.000000 11 C 2.168548 3.411610 3.933351 3.489401 3.019572 12 H 3.059649 3.655086 4.356205 4.061759 3.978481 13 H 2.361459 4.306942 4.926601 4.235271 3.487720 14 C 3.014453 3.935274 3.413154 2.163542 2.168385 15 H 3.474702 4.924517 4.307546 2.601125 2.357823 16 H 3.977557 4.366597 3.662119 2.345255 3.058100 11 12 13 14 15 11 C 0.000000 12 H 1.123139 0.000000 13 H 1.122303 1.800639 0.000000 14 C 1.518397 2.156605 2.166118 0.000000 15 H 2.166134 2.881475 2.260631 1.122324 0.000000 16 H 2.156383 2.231986 2.876211 1.123144 1.800545 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 -1.409884 0.081803 -0.299225 2 6 0 -0.676133 1.287640 0.156440 3 6 0 0.661628 1.294690 0.157759 4 6 0 1.409417 0.097374 -0.297411 5 1 0 -2.470168 0.107263 0.066212 6 1 0 -1.447310 0.092866 -1.423647 7 1 0 -1.274852 2.153148 0.470689 8 1 0 1.250469 2.166507 0.473291 9 1 0 2.468210 0.133642 0.071474 10 1 0 1.450526 0.111561 -1.421725 11 6 0 -0.752829 -1.204760 0.168981 12 1 0 -1.106117 -1.421834 1.212775 13 1 0 -1.121823 -2.045608 -0.476295 14 6 0 0.765548 -1.197935 0.165071 15 1 0 1.138730 -2.030923 -0.487981 16 1 0 1.125856 -1.419497 1.205523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779819 4.6607153 2.6081636 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1910708131 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000877 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) = -0.109962170948E-01 A.U. after 8 cycles NFock= 7 Conv=0.60D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021313 0.000011255 -0.000001284 2 6 0.000012249 0.000036627 0.000005074 3 6 0.000017032 -0.000025846 0.000012354 4 6 -0.000003425 -0.000025719 -0.000011732 5 1 -0.000002837 0.000001045 -0.000001159 6 1 -0.000002038 -0.000001773 -0.000003067 7 1 0.000004644 0.000006478 0.000002799 8 1 0.000009300 -0.000004835 0.000001761 9 1 -0.000000734 -0.000005795 0.000001686 10 1 -0.000002574 -0.000002363 -0.000003185 11 6 -0.000000798 0.000021266 -0.000000982 12 1 0.000003336 0.000000733 0.000001157 13 1 0.000001375 0.000001101 0.000000658 14 6 -0.000013653 -0.000012896 0.000001419 15 1 -0.000000750 0.000000695 -0.000003775 16 1 0.000000186 0.000000029 -0.000001723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036627 RMS 0.000010344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051911 RMS 0.000008204 Search for a saddle point. Step number 38 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 30 31 34 35 36 37 38 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00019 0.00182 0.01017 0.01616 0.01929 Eigenvalues --- 0.03145 0.03195 0.03955 0.04601 0.04908 Eigenvalues --- 0.05268 0.05812 0.05907 0.08055 0.08335 Eigenvalues --- 0.08374 0.09246 0.09487 0.10246 0.11910 Eigenvalues --- 0.12654 0.16004 0.16088 0.20158 0.20867 Eigenvalues --- 0.21973 0.29082 0.29886 0.32196 0.32214 Eigenvalues --- 0.32277 0.32328 0.32382 0.32447 0.32575 Eigenvalues --- 0.33528 0.33720 0.34416 0.35675 0.38852 Eigenvalues --- 0.42966 0.58589 Eigenvectors required to have negative eigenvalues: D40 D37 D39 D43 D38 1 0.24350 0.23780 0.23719 0.23696 0.23632 D36 D42 D35 D41 D34 1 0.23150 0.23066 0.23063 0.22979 -0.16943 RFO step: Lambda0=1.095544531D-07 Lambda=-1.42200377D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234512 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80296 0.00002 0.00000 0.00005 0.00005 2.80301 R2 2.11986 0.00000 0.00000 0.00002 0.00002 2.11988 R3 2.12613 0.00000 0.00000 0.00005 0.00005 2.12618 R4 2.86976 0.00000 0.00000 0.00005 0.00005 2.86981 R5 2.52804 0.00005 0.00000 0.00002 0.00002 2.52806 R6 2.07553 0.00001 0.00000 0.00003 0.00003 2.07557 R7 2.80288 0.00003 0.00000 0.00005 0.00005 2.80292 R8 2.07557 0.00001 0.00000 0.00000 0.00000 2.07557 R9 2.11989 0.00001 0.00000 -0.00002 -0.00002 2.11987 R10 2.12623 0.00000 0.00000 -0.00005 -0.00005 2.12619 R11 2.86982 0.00002 0.00000 0.00001 0.00001 2.86983 R12 2.12242 0.00000 0.00000 -0.00002 -0.00002 2.12241 R13 2.12084 0.00000 0.00000 0.00002 0.00002 2.12086 R14 2.86935 0.00002 0.00000 0.00000 0.00000 2.86936 R15 2.12088 0.00000 0.00000 -0.00003 -0.00003 2.12086 R16 2.12243 0.00000 0.00000 -0.00002 -0.00002 2.12242 A1 1.92734 0.00000 0.00000 -0.00007 -0.00007 1.92727 A2 1.89176 0.00000 0.00000 -0.00024 -0.00024 1.89152 A3 1.96058 0.00000 0.00000 0.00061 0.00060 1.96119 A4 1.86911 0.00000 0.00000 -0.00009 -0.00009 1.86902 A5 1.90471 0.00000 0.00000 -0.00008 -0.00008 1.90463 A6 1.90800 0.00000 0.00000 -0.00016 -0.00016 1.90784 A7 2.09355 0.00000 0.00000 0.00019 0.00019 2.09374 A8 2.04752 0.00000 0.00000 -0.00012 -0.00012 2.04739 A9 2.14204 0.00000 0.00000 -0.00007 -0.00007 2.14197 A10 2.09394 0.00000 0.00000 -0.00013 -0.00013 2.09380 A11 2.14192 0.00000 0.00000 0.00004 0.00004 2.14196 A12 2.04724 0.00000 0.00000 0.00010 0.00010 2.04734 A13 1.92713 0.00000 0.00000 0.00010 0.00010 1.92723 A14 1.89114 0.00000 0.00000 0.00022 0.00022 1.89136 A15 1.96202 -0.00001 0.00000 -0.00052 -0.00052 1.96149 A16 1.86889 0.00000 0.00000 0.00008 0.00008 1.86897 A17 1.90456 0.00000 0.00000 0.00005 0.00006 1.90461 A18 1.90769 0.00000 0.00000 0.00009 0.00009 1.90778 A19 1.89038 0.00000 0.00000 0.00007 0.00007 1.89046 A20 1.89148 0.00000 0.00000 -0.00013 -0.00012 1.89135 A21 2.01314 0.00001 0.00000 0.00027 0.00027 2.01341 A22 1.86097 0.00000 0.00000 -0.00004 -0.00004 1.86093 A23 1.89422 0.00000 0.00000 -0.00017 -0.00017 1.89405 A24 1.90781 0.00000 0.00000 -0.00003 -0.00003 1.90777 A25 2.01373 0.00001 0.00000 -0.00019 -0.00019 2.01353 A26 1.89112 0.00000 0.00000 0.00015 0.00015 1.89127 A27 1.89058 0.00000 0.00000 -0.00009 -0.00009 1.89049 A28 1.90781 0.00000 0.00000 -0.00003 -0.00003 1.90777 A29 1.89392 0.00000 0.00000 0.00007 0.00007 1.89399 A30 1.86079 0.00000 0.00000 0.00011 0.00011 1.86091 D1 2.82051 0.00000 0.00000 -0.00059 -0.00059 2.81992 D2 -0.33445 0.00000 0.00000 -0.00088 -0.00088 -0.33533 D3 -1.42025 0.00000 0.00000 -0.00088 -0.00088 -1.42113 D4 1.70798 0.00000 0.00000 -0.00117 -0.00117 1.70680 D5 0.68981 0.00000 0.00000 -0.00086 -0.00086 0.68895 D6 -2.46515 0.00000 0.00000 -0.00115 -0.00115 -2.46630 D7 1.46566 0.00000 0.00000 0.00419 0.00419 1.46985 D8 -2.80502 0.00000 0.00000 0.00412 0.00412 -2.80090 D9 -0.66039 0.00000 0.00000 0.00417 0.00417 -0.65622 D10 -0.67785 0.00000 0.00000 0.00393 0.00393 -0.67392 D11 1.33466 0.00000 0.00000 0.00386 0.00386 1.33851 D12 -2.80390 0.00000 0.00000 0.00391 0.00391 -2.79999 D13 -2.71683 0.00000 0.00000 0.00417 0.00417 -2.71266 D14 -0.70433 0.00000 0.00000 0.00410 0.00410 -0.70023 D15 1.44030 0.00000 0.00000 0.00415 0.00415 1.44445 D16 0.00090 0.00000 0.00000 -0.00077 -0.00077 0.00013 D17 3.12757 0.00000 0.00000 -0.00033 -0.00033 3.12724 D18 -3.12658 0.00000 0.00000 -0.00046 -0.00046 -3.12704 D19 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D20 -2.81928 0.00000 0.00000 -0.00036 -0.00036 -2.81964 D21 1.42222 0.00000 0.00000 -0.00064 -0.00064 1.42158 D22 -0.68793 0.00000 0.00000 -0.00058 -0.00058 -0.68851 D23 0.33644 0.00000 0.00000 -0.00077 -0.00077 0.33566 D24 -1.70524 0.00000 0.00000 -0.00106 -0.00106 -1.70630 D25 2.46779 0.00000 0.00000 -0.00100 -0.00100 2.46679 D26 0.65033 0.00000 0.00000 0.00391 0.00391 0.65424 D27 2.79509 0.00000 0.00000 0.00385 0.00385 2.79894 D28 -1.47588 0.00000 0.00000 0.00401 0.00401 -1.47186 D29 2.79443 0.00000 0.00000 0.00372 0.00372 2.79815 D30 -1.34399 0.00000 0.00000 0.00366 0.00366 -1.34033 D31 0.66822 0.00000 0.00000 0.00383 0.00383 0.67205 D32 -1.45029 0.00000 0.00000 0.00390 0.00390 -1.44639 D33 0.69447 0.00000 0.00000 0.00384 0.00384 0.69831 D34 2.70668 0.00000 0.00000 0.00401 0.00401 2.71069 D35 0.00694 0.00000 0.00000 -0.00557 -0.00557 0.00137 D36 -2.12894 0.00000 0.00000 -0.00561 -0.00561 -2.13455 D37 2.13135 0.00000 0.00000 -0.00576 -0.00576 2.12559 D38 -2.11705 0.00000 0.00000 -0.00572 -0.00572 -2.12277 D39 2.03026 0.00000 0.00000 -0.00576 -0.00576 2.02450 D40 0.00736 0.00000 0.00000 -0.00592 -0.00592 0.00145 D41 2.14287 0.00000 0.00000 -0.00557 -0.00557 2.13730 D42 0.00699 0.00000 0.00000 -0.00561 -0.00561 0.00138 D43 -2.01590 0.00000 0.00000 -0.00576 -0.00576 -2.02167 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008649 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy= 4.764210D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020121 1.412476 -0.240291 2 6 0 1.196316 0.785832 0.332194 3 6 0 1.326397 -0.545615 0.329488 4 6 0 0.254180 -1.393589 -0.246102 5 1 0 -0.129291 2.465676 0.130215 6 1 0 0.100769 1.465960 -1.357623 7 1 0 1.967284 1.456953 0.734142 8 1 0 2.212818 -1.056428 0.729099 9 1 0 0.350947 -2.449393 0.120400 10 1 0 0.383265 -1.418459 -1.363525 11 6 0 -1.281631 0.634901 0.091718 12 1 0 -1.636995 0.955908 1.107638 13 1 0 -2.082002 0.931602 -0.636951 14 6 0 -1.134115 -0.876309 0.087600 15 1 0 -1.861377 -1.318146 -0.644144 16 1 0 -1.421633 -1.265533 1.101142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483287 0.000000 3 C 2.443742 1.337789 0.000000 4 C 2.819446 2.443752 1.483244 0.000000 5 H 1.121795 2.149396 3.350613 3.896484 0.000000 6 H 1.125125 2.125624 2.897403 3.071813 1.807213 7 H 2.213882 1.098343 2.141205 3.467159 2.403721 8 H 3.467163 2.141199 1.098344 2.213810 4.271926 9 H 3.896385 3.350551 2.149323 1.121788 4.938484 10 H 3.072225 2.897484 2.125476 1.125130 4.192908 11 C 1.518638 2.494159 2.872623 2.566634 2.163586 12 H 2.153984 2.942429 3.412005 3.305948 2.346897 13 H 2.154050 3.421675 3.838405 3.319190 2.599039 14 C 2.566521 2.872881 2.494391 1.518650 3.490036 15 H 3.318074 3.837896 3.421500 2.153999 4.232855 16 H 3.306873 3.413655 2.943705 2.154023 4.066297 6 7 8 9 10 6 H 0.000000 7 H 2.803469 0.000000 8 H 3.895844 2.525351 0.000000 9 H 4.192509 4.271857 2.403628 0.000000 10 H 2.898226 3.895807 2.803106 1.807181 0.000000 11 C 2.168474 3.412320 3.934212 3.489843 3.017598 12 H 3.059001 3.658055 4.360486 4.064803 3.978155 13 H 2.359956 4.307273 4.925833 4.233668 3.482562 14 C 3.016593 3.934565 3.412612 2.163579 2.168440 15 H 3.479988 4.925392 4.307360 2.599735 2.359235 16 H 3.977976 4.362496 3.659422 2.346363 3.058697 11 12 13 14 15 11 C 0.000000 12 H 1.123130 0.000000 13 H 1.122312 1.800615 0.000000 14 C 1.518399 2.156476 2.166104 0.000000 15 H 2.166100 2.879307 2.260551 1.122309 0.000000 16 H 2.156429 2.231866 2.878273 1.123135 1.800602 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 -1.409733 0.088674 -0.298442 2 6 0 -0.669736 1.290825 0.156943 3 6 0 0.668053 1.291627 0.157175 4 6 0 1.409712 0.090503 -0.298078 5 1 0 -2.469387 0.118930 0.068494 6 1 0 -1.448762 0.100978 -1.422823 7 1 0 -1.264098 2.159172 0.471690 8 1 0 1.261253 2.160671 0.472193 9 1 0 2.469097 0.121947 0.069516 10 1 0 1.449462 0.103396 -1.422431 11 6 0 -0.758487 -1.201733 0.167380 12 1 0 -1.114630 -1.420516 1.209837 13 1 0 -1.129518 -2.039250 -0.481068 14 6 0 0.759911 -1.201054 0.166612 15 1 0 1.131031 -2.037340 -0.483368 16 1 0 1.117235 -1.421033 1.208419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778172 4.6606270 2.6080327 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1899181546 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 -0.000008 0.002362 Ang= -0.27 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) = -0.109961569868E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001218 -0.000004939 0.000002505 2 6 -0.000014489 0.000035511 -0.000002931 3 6 -0.000000846 -0.000016968 0.000017520 4 6 -0.000014912 -0.000006205 -0.000012177 5 1 0.000001620 -0.000002906 -0.000000018 6 1 0.000000925 -0.000000659 0.000001208 7 1 -0.000000080 0.000003257 -0.000002257 8 1 0.000004867 -0.000002067 -0.000003316 9 1 -0.000000705 -0.000004550 0.000003223 10 1 -0.000001638 -0.000001961 -0.000005877 11 6 0.000010550 0.000014859 -0.000003221 12 1 -0.000001594 0.000006609 0.000004316 13 1 0.000002712 0.000004365 0.000000341 14 6 0.000012863 -0.000012265 0.000001423 15 1 0.000000188 -0.000005304 -0.000002313 16 1 -0.000000679 -0.000006777 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035511 RMS 0.000008529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030404 RMS 0.000005663 Search for a saddle point. Step number 39 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 30 31 34 35 36 37 38 39 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00073 -0.00014 0.01017 0.01629 0.01937 Eigenvalues --- 0.03149 0.03197 0.03955 0.04600 0.04908 Eigenvalues --- 0.05267 0.05810 0.05908 0.08059 0.08337 Eigenvalues --- 0.08379 0.09249 0.09487 0.10246 0.11911 Eigenvalues --- 0.12655 0.16004 0.16088 0.20169 0.20870 Eigenvalues --- 0.21978 0.29081 0.29944 0.32196 0.32217 Eigenvalues --- 0.32277 0.32328 0.32382 0.32446 0.32575 Eigenvalues --- 0.33529 0.33720 0.34487 0.35741 0.38893 Eigenvalues --- 0.42993 0.59008 Eigenvectors required to have negative eigenvalues: D21 D4 D24 D34 D13 1 -0.21352 0.21266 -0.20907 0.20620 -0.19556 D32 D31 D33 D2 D3 1 0.19438 0.19177 0.19029 0.18956 0.18675 RFO step: Lambda0=5.534152443D-09 Lambda=-1.44786214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07270867 RMS(Int)= 0.00309828 Iteration 2 RMS(Cart)= 0.00374165 RMS(Int)= 0.00081994 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00081994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80301 -0.00002 0.00000 0.00206 0.00241 2.80541 R2 2.11988 0.00000 0.00000 -0.00049 -0.00049 2.11940 R3 2.12618 0.00000 0.00000 -0.00119 -0.00119 2.12499 R4 2.86981 -0.00001 0.00000 -0.00143 -0.00185 2.86795 R5 2.52806 0.00003 0.00000 0.00084 0.00164 2.52970 R6 2.07557 0.00000 0.00000 -0.00035 -0.00035 2.07521 R7 2.80292 0.00001 0.00000 0.00012 0.00057 2.80349 R8 2.07557 0.00000 0.00000 0.00055 0.00055 2.07612 R9 2.11987 0.00001 0.00000 0.00048 0.00048 2.12035 R10 2.12619 0.00001 0.00000 0.00122 0.00122 2.12741 R11 2.86983 -0.00001 0.00000 0.00235 0.00208 2.87191 R12 2.12241 0.00001 0.00000 -0.00013 -0.00013 2.12228 R13 2.12086 0.00000 0.00000 -0.00061 -0.00061 2.12025 R14 2.86936 0.00003 0.00000 -0.00034 -0.00114 2.86822 R15 2.12086 0.00000 0.00000 0.00052 0.00052 2.12138 R16 2.12242 0.00000 0.00000 -0.00011 -0.00011 2.12231 A1 1.92727 0.00000 0.00000 0.00366 0.00435 1.93162 A2 1.89152 0.00000 0.00000 0.00770 0.00824 1.89976 A3 1.96119 0.00000 0.00000 -0.01842 -0.02054 1.94065 A4 1.86902 0.00000 0.00000 0.00273 0.00241 1.87143 A5 1.90463 0.00000 0.00000 0.00210 0.00298 1.90761 A6 1.90784 0.00000 0.00000 0.00326 0.00356 1.91140 A7 2.09374 0.00000 0.00000 -0.00607 -0.00686 2.08687 A8 2.04739 0.00000 0.00000 0.00420 0.00456 2.05195 A9 2.14197 0.00000 0.00000 0.00202 0.00239 2.14436 A10 2.09380 0.00000 0.00000 0.00337 0.00271 2.09651 A11 2.14196 0.00000 0.00000 -0.00098 -0.00067 2.14129 A12 2.04734 0.00000 0.00000 -0.00250 -0.00219 2.04515 A13 1.92723 0.00000 0.00000 -0.00169 -0.00109 1.92614 A14 1.89136 0.00000 0.00000 -0.00746 -0.00694 1.88443 A15 1.96149 -0.00001 0.00000 0.01646 0.01454 1.97604 A16 1.86897 0.00000 0.00000 -0.00265 -0.00291 1.86606 A17 1.90461 0.00000 0.00000 -0.00130 -0.00054 1.90407 A18 1.90778 0.00000 0.00000 -0.00434 -0.00405 1.90373 A19 1.89046 -0.00001 0.00000 -0.00212 -0.00103 1.88943 A20 1.89135 0.00000 0.00000 0.00479 0.00605 1.89740 A21 2.01341 0.00001 0.00000 -0.00824 -0.01211 2.00129 A22 1.86093 0.00000 0.00000 0.00212 0.00155 1.86248 A23 1.89405 0.00000 0.00000 0.00379 0.00481 1.89886 A24 1.90777 0.00000 0.00000 0.00036 0.00161 1.90939 A25 2.01353 0.00000 0.00000 0.00631 0.00255 2.01608 A26 1.89127 0.00000 0.00000 -0.00366 -0.00258 1.88869 A27 1.89049 0.00000 0.00000 0.00254 0.00374 1.89423 A28 1.90777 0.00000 0.00000 0.00041 0.00160 1.90937 A29 1.89399 0.00000 0.00000 -0.00402 -0.00298 1.89100 A30 1.86091 0.00000 0.00000 -0.00217 -0.00272 1.85819 D1 2.81992 0.00000 0.00000 0.01991 0.01939 2.83931 D2 -0.33533 0.00000 0.00000 0.03178 0.03156 -0.30377 D3 -1.42113 0.00000 0.00000 0.02978 0.02972 -1.39142 D4 1.70680 0.00000 0.00000 0.04165 0.04189 1.74869 D5 0.68895 0.00000 0.00000 0.02742 0.02669 0.71564 D6 -2.46630 0.00000 0.00000 0.03930 0.03887 -2.42743 D7 1.46985 0.00000 0.00000 -0.13225 -0.13229 1.33756 D8 -2.80090 0.00000 0.00000 -0.12835 -0.12784 -2.92874 D9 -0.65622 0.00000 0.00000 -0.12993 -0.12954 -0.78576 D10 -0.67392 0.00000 0.00000 -0.12593 -0.12613 -0.80005 D11 1.33851 0.00000 0.00000 -0.12204 -0.12167 1.21684 D12 -2.79999 0.00000 0.00000 -0.12361 -0.12338 -2.92337 D13 -2.71266 0.00000 0.00000 -0.13224 -0.13277 -2.84544 D14 -0.70023 0.00000 0.00000 -0.12835 -0.12832 -0.82855 D15 1.44445 0.00000 0.00000 -0.12992 -0.13002 1.31443 D16 0.00013 0.00000 0.00000 0.02381 0.02376 0.02389 D17 3.12724 0.00000 0.00000 0.01391 0.01419 3.14143 D18 -3.12704 0.00000 0.00000 0.01125 0.01090 -3.11614 D19 0.00007 0.00000 0.00000 0.00136 0.00133 0.00140 D20 -2.81964 0.00000 0.00000 0.00937 0.00983 -2.80981 D21 1.42158 0.00000 0.00000 0.01789 0.01798 1.43956 D22 -0.68851 0.00000 0.00000 0.01797 0.01861 -0.66990 D23 0.33566 0.00000 0.00000 0.01873 0.01888 0.35454 D24 -1.70630 0.00000 0.00000 0.02725 0.02703 -1.67927 D25 2.46679 0.00000 0.00000 0.02733 0.02766 2.49445 D26 0.65424 0.00000 0.00000 -0.12057 -0.12081 0.53343 D27 2.79894 0.00000 0.00000 -0.11846 -0.11895 2.68000 D28 -1.47186 0.00000 0.00000 -0.12160 -0.12154 -1.59341 D29 2.79815 0.00000 0.00000 -0.11248 -0.11261 2.68554 D30 -1.34033 0.00000 0.00000 -0.11037 -0.11075 -1.45108 D31 0.67205 0.00000 0.00000 -0.11351 -0.11334 0.55870 D32 -1.44639 0.00000 0.00000 -0.11885 -0.11868 -1.56508 D33 0.69831 0.00000 0.00000 -0.11674 -0.11682 0.58149 D34 2.71069 0.00000 0.00000 -0.11988 -0.11941 2.59128 D35 0.00137 0.00000 0.00000 0.17299 0.17279 0.17415 D36 -2.13455 0.00000 0.00000 0.17298 0.17311 -1.96144 D37 2.12559 0.00000 0.00000 0.17756 0.17713 2.30271 D38 -2.12277 0.00000 0.00000 0.17850 0.17876 -1.94401 D39 2.02450 0.00000 0.00000 0.17849 0.17909 2.20358 D40 0.00145 0.00000 0.00000 0.18308 0.18310 0.18455 D41 2.13730 0.00000 0.00000 0.17369 0.17335 2.31065 D42 0.00138 0.00000 0.00000 0.17368 0.17368 0.17506 D43 -2.02167 0.00000 0.00000 0.17826 0.17770 -1.84397 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.278326 0.001800 NO RMS Displacement 0.072796 0.001200 NO Predicted change in Energy=-3.631638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027361 1.405793 -0.268150 2 6 0 1.195557 0.800226 0.316386 3 6 0 1.322038 -0.532038 0.349297 4 6 0 0.259613 -1.395101 -0.222788 5 1 0 -0.131305 2.475620 0.052019 6 1 0 0.064967 1.401067 -1.388838 7 1 0 1.964073 1.481539 0.705155 8 1 0 2.204341 -1.034059 0.769439 9 1 0 0.344236 -2.438321 0.181577 10 1 0 0.425955 -1.460106 -1.334306 11 6 0 -1.269946 0.636695 0.141426 12 1 0 -1.518007 0.908320 1.202537 13 1 0 -2.131109 0.981624 -0.489667 14 6 0 -1.143046 -0.872367 0.039778 15 1 0 -1.816264 -1.249061 -0.775745 16 1 0 -1.518933 -1.323992 0.996883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484561 0.000000 3 C 2.440760 1.338659 0.000000 4 C 2.815922 2.446663 1.483545 0.000000 5 H 1.121536 2.153462 3.353593 3.900105 0.000000 6 H 1.124495 2.132377 2.887600 3.035806 1.808108 7 H 2.217852 1.098156 2.143207 3.470060 2.409438 8 H 3.465540 2.141846 1.098637 2.212879 4.276422 9 H 3.888130 3.351284 2.148986 1.122043 4.938597 10 H 3.091207 2.902787 2.121036 1.125774 4.209795 11 C 1.517656 2.477107 2.850882 2.569124 2.164749 12 H 2.152307 2.856637 3.296742 3.239943 2.388108 13 H 2.157485 3.427730 3.862545 3.381656 2.554342 14 C 2.555306 2.888450 2.507641 1.519752 3.497540 15 H 3.241308 3.803077 3.410100 2.153220 4.171035 16 H 3.358098 3.513379 3.019549 2.157749 4.153953 6 7 8 9 10 6 H 0.000000 7 H 2.828053 0.000000 8 H 3.894216 2.527864 0.000000 9 H 4.157535 4.273559 2.403648 0.000000 10 H 2.884371 3.895957 2.787457 1.805958 0.000000 11 C 2.169785 3.389754 3.905956 3.473172 3.074157 12 H 3.076334 3.563825 4.220934 3.963624 3.977940 13 H 2.409811 4.295116 4.944133 4.274801 3.635112 14 C 2.944273 3.954464 3.429803 2.164331 2.166866 15 H 3.307279 4.892871 4.312666 2.645480 2.320361 16 H 3.953018 4.481901 3.741465 2.319020 3.039006 11 12 13 14 15 11 C 0.000000 12 H 1.123063 0.000000 13 H 1.121987 1.801339 0.000000 14 C 1.517796 2.159502 2.166533 0.000000 15 H 2.166967 2.942253 2.270887 1.122586 0.000000 16 H 2.153624 2.241765 2.810775 1.123078 1.798953 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 -1.400244 -0.096835 -0.323385 2 6 0 -0.835991 1.195690 0.140208 3 6 0 0.491786 1.362628 0.174105 4 6 0 1.390961 0.272664 -0.277965 5 1 0 -2.471027 -0.198154 -0.005580 6 1 0 -1.383077 -0.118379 -1.447543 7 1 0 -1.543066 1.979970 0.441695 8 1 0 0.963991 2.296839 0.507684 9 1 0 2.426008 0.427387 0.126657 10 1 0 1.466245 0.327364 -1.399887 11 6 0 -0.603192 -1.269214 0.218387 12 1 0 -0.882108 -1.416151 1.296295 13 1 0 -0.916138 -2.199305 -0.325535 14 6 0 0.903086 -1.110467 0.120247 15 1 0 1.308785 -1.851845 -0.618649 16 1 0 1.351950 -1.374519 1.115285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6893154 4.6551435 2.6146500 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2261362339 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998021 0.000618 0.000310 -0.062874 Ang= 7.21 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) = -0.110191906236E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512731 0.000241867 0.000254439 2 6 -0.000118221 -0.000694221 -0.000183553 3 6 -0.000277739 0.000787612 -0.000250072 4 6 0.000147140 -0.000029837 0.000243159 5 1 0.000137640 -0.000135013 0.000061621 6 1 0.000075324 -0.000012912 0.000053618 7 1 -0.000126473 -0.000091578 -0.000104699 8 1 -0.000100226 0.000075498 -0.000109540 9 1 0.000048915 0.000152657 0.000119161 10 1 0.000009880 -0.000040499 0.000051964 11 6 -0.000418076 0.000114318 -0.000033377 12 1 0.000046842 -0.000041319 0.000049873 13 1 0.000034187 -0.000118497 -0.000052268 14 6 -0.000099651 -0.000356956 -0.000023707 15 1 0.000091970 0.000186481 -0.000097344 16 1 0.000035757 -0.000037599 0.000020724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787612 RMS 0.000219923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872475 RMS 0.000139180 Search for a saddle point. Step number 40 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 26 27 29 30 31 32 33 34 39 40 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00011 0.00204 0.01016 0.01630 0.01936 Eigenvalues --- 0.03158 0.03201 0.03989 0.04623 0.04919 Eigenvalues --- 0.05277 0.05848 0.05885 0.07979 0.08297 Eigenvalues --- 0.08419 0.09124 0.09546 0.10207 0.11884 Eigenvalues --- 0.12637 0.16002 0.16088 0.20033 0.20759 Eigenvalues --- 0.21993 0.29163 0.30026 0.32197 0.32238 Eigenvalues --- 0.32277 0.32354 0.32390 0.32458 0.32583 Eigenvalues --- 0.33551 0.33721 0.34606 0.35669 0.38938 Eigenvalues --- 0.43033 0.59216 Eigenvectors required to have negative eigenvalues: D40 D38 D39 D37 D43 1 -0.23990 -0.23547 -0.23521 -0.23260 -0.23258 D35 D41 D36 D42 D28 1 -0.22818 -0.22815 -0.22792 -0.22789 0.19174 RFO step: Lambda0=5.199977874D-05 Lambda=-4.21903313D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05732266 RMS(Int)= 0.00191176 Iteration 2 RMS(Cart)= 0.00230954 RMS(Int)= 0.00050608 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00050608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80541 -0.00048 0.00000 -0.00262 -0.00242 2.80300 R2 2.11940 -0.00012 0.00000 0.00045 0.00045 2.11985 R3 2.12499 -0.00005 0.00000 0.00091 0.00091 2.12590 R4 2.86795 0.00034 0.00000 0.00185 0.00156 2.86951 R5 2.52970 -0.00087 0.00000 -0.00203 -0.00154 2.52815 R6 2.07521 -0.00018 0.00000 0.00027 0.00027 2.07549 R7 2.80349 -0.00029 0.00000 -0.00109 -0.00080 2.80269 R8 2.07612 -0.00016 0.00000 -0.00040 -0.00040 2.07572 R9 2.12035 -0.00010 0.00000 -0.00029 -0.00029 2.12006 R10 2.12741 -0.00005 0.00000 -0.00096 -0.00096 2.12644 R11 2.87191 -0.00006 0.00000 -0.00181 -0.00193 2.86999 R12 2.12228 0.00003 0.00000 0.00017 0.00017 2.12245 R13 2.12025 -0.00003 0.00000 0.00055 0.00055 2.12079 R14 2.86822 0.00012 0.00000 0.00152 0.00103 2.86925 R15 2.12138 -0.00005 0.00000 -0.00032 -0.00032 2.12106 R16 2.12231 0.00002 0.00000 0.00017 0.00017 2.12248 A1 1.93162 -0.00005 0.00000 -0.00524 -0.00481 1.92681 A2 1.89976 -0.00011 0.00000 -0.00616 -0.00578 1.89397 A3 1.94065 0.00002 0.00000 0.01857 0.01716 1.95781 A4 1.87143 0.00003 0.00000 -0.00230 -0.00252 1.86891 A5 1.90761 0.00009 0.00000 -0.00339 -0.00280 1.90481 A6 1.91140 0.00002 0.00000 -0.00226 -0.00207 1.90933 A7 2.08687 0.00012 0.00000 0.00685 0.00635 2.09322 A8 2.05195 -0.00009 0.00000 -0.00436 -0.00413 2.04782 A9 2.14436 -0.00003 0.00000 -0.00251 -0.00228 2.14208 A10 2.09651 0.00021 0.00000 -0.00062 -0.00103 2.09549 A11 2.14129 -0.00011 0.00000 -0.00015 0.00004 2.14133 A12 2.04515 -0.00010 0.00000 0.00089 0.00108 2.04623 A13 1.92614 -0.00001 0.00000 -0.00042 -0.00006 1.92607 A14 1.88443 -0.00010 0.00000 0.00524 0.00553 1.88995 A15 1.97604 0.00006 0.00000 -0.00924 -0.01033 1.96570 A16 1.86606 0.00004 0.00000 0.00188 0.00174 1.86779 A17 1.90407 0.00000 0.00000 -0.00028 0.00015 1.90423 A18 1.90373 0.00001 0.00000 0.00354 0.00370 1.90743 A19 1.88943 0.00003 0.00000 0.00036 0.00105 1.89048 A20 1.89740 0.00009 0.00000 -0.00590 -0.00511 1.89229 A21 2.00129 -0.00012 0.00000 0.01332 0.01088 2.01217 A22 1.86248 0.00003 0.00000 -0.00173 -0.00210 1.86038 A23 1.89886 -0.00005 0.00000 -0.00401 -0.00335 1.89551 A24 1.90939 0.00003 0.00000 -0.00298 -0.00221 1.90718 A25 2.01608 -0.00015 0.00000 0.00173 -0.00053 2.01555 A26 1.88869 0.00004 0.00000 0.00109 0.00175 1.89044 A27 1.89423 0.00004 0.00000 -0.00352 -0.00281 1.89142 A28 1.90937 0.00004 0.00000 -0.00264 -0.00191 1.90746 A29 1.89100 0.00000 0.00000 0.00174 0.00235 1.89335 A30 1.85819 0.00004 0.00000 0.00162 0.00129 1.85948 D1 2.83931 0.00004 0.00000 -0.01930 -0.01966 2.81965 D2 -0.30377 0.00002 0.00000 -0.03020 -0.03036 -0.33413 D3 -1.39142 -0.00002 0.00000 -0.02888 -0.02892 -1.42034 D4 1.74869 -0.00004 0.00000 -0.03978 -0.03963 1.70906 D5 0.71564 -0.00005 0.00000 -0.02405 -0.02451 0.69113 D6 -2.42743 -0.00007 0.00000 -0.03496 -0.03522 -2.46265 D7 1.33756 0.00003 0.00000 0.10834 0.10828 1.44584 D8 -2.92874 0.00013 0.00000 0.10338 0.10367 -2.82507 D9 -0.78576 0.00015 0.00000 0.10429 0.10445 -0.68131 D10 -0.80005 0.00001 0.00000 0.10497 0.10485 -0.69519 D11 1.21684 0.00011 0.00000 0.10001 0.10025 1.31709 D12 -2.92337 0.00013 0.00000 0.10092 0.10103 -2.82234 D13 -2.84544 -0.00008 0.00000 0.11101 0.11068 -2.73476 D14 -0.82855 0.00002 0.00000 0.10605 0.10607 -0.72248 D15 1.31443 0.00004 0.00000 0.10696 0.10685 1.42128 D16 0.02389 -0.00002 0.00000 -0.01827 -0.01829 0.00560 D17 3.14143 -0.00004 0.00000 -0.01275 -0.01258 3.12884 D18 -3.11614 0.00000 0.00000 -0.00676 -0.00698 -3.12312 D19 0.00140 -0.00002 0.00000 -0.00124 -0.00127 0.00013 D20 -2.80981 -0.00002 0.00000 -0.00420 -0.00394 -2.81375 D21 1.43956 0.00000 0.00000 -0.00925 -0.00920 1.43036 D22 -0.66990 0.00002 0.00000 -0.01148 -0.01110 -0.68100 D23 0.35454 0.00000 0.00000 -0.00941 -0.00933 0.34521 D24 -1.67927 0.00002 0.00000 -0.01446 -0.01459 -1.69386 D25 2.49445 0.00003 0.00000 -0.01669 -0.01650 2.47796 D26 0.53343 -0.00016 0.00000 0.09086 0.09066 0.62408 D27 2.68000 -0.00018 0.00000 0.08946 0.08915 2.76914 D28 -1.59341 -0.00008 0.00000 0.09010 0.09012 -1.50329 D29 2.68554 -0.00013 0.00000 0.08367 0.08357 2.76910 D30 -1.45108 -0.00014 0.00000 0.08228 0.08206 -1.36902 D31 0.55870 -0.00005 0.00000 0.08292 0.08303 0.64173 D32 -1.56508 -0.00008 0.00000 0.08775 0.08781 -1.47726 D33 0.58149 -0.00009 0.00000 0.08635 0.08631 0.66780 D34 2.59128 0.00000 0.00000 0.08700 0.08728 2.67855 D35 0.17415 -0.00004 0.00000 -0.13454 -0.13462 0.03953 D36 -1.96144 -0.00003 0.00000 -0.13514 -0.13504 -2.09648 D37 2.30271 -0.00010 0.00000 -0.13661 -0.13685 2.16587 D38 -1.94401 0.00004 0.00000 -0.14107 -0.14089 -2.08490 D39 2.20358 0.00005 0.00000 -0.14167 -0.14132 2.06227 D40 0.18455 -0.00002 0.00000 -0.14313 -0.14312 0.04143 D41 2.31065 0.00002 0.00000 -0.13511 -0.13531 2.17535 D42 0.17506 0.00003 0.00000 -0.13571 -0.13573 0.03933 D43 -1.84397 -0.00004 0.00000 -0.13717 -0.13753 -1.98151 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.222807 0.001800 NO RMS Displacement 0.057188 0.001200 NO Predicted change in Energy= 1.021832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021630 1.412169 -0.244863 2 6 0 1.196759 0.789049 0.327302 3 6 0 1.325932 -0.542531 0.332653 4 6 0 0.255552 -1.395122 -0.239206 5 1 0 -0.128926 2.467673 0.119527 6 1 0 0.092309 1.458621 -1.363089 7 1 0 1.968951 1.462203 0.723344 8 1 0 2.213181 -1.050880 0.733782 9 1 0 0.349896 -2.446759 0.139994 10 1 0 0.393499 -1.433884 -1.355311 11 6 0 -1.279481 0.635477 0.102047 12 1 0 -1.614616 0.946380 1.127960 13 1 0 -2.092899 0.942553 -0.607572 14 6 0 -1.136303 -0.875883 0.076507 15 1 0 -1.851266 -1.303393 -0.675743 16 1 0 -1.446149 -1.279835 1.077667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483282 0.000000 3 C 2.443420 1.337842 0.000000 4 C 2.820948 2.444874 1.483121 0.000000 5 H 1.121776 2.149044 3.350130 3.898423 0.000000 6 H 1.124975 2.127336 2.898617 3.071419 1.807009 7 H 2.214123 1.098300 2.141278 3.467931 2.403467 8 H 3.466806 2.140953 1.098423 2.213034 4.271182 9 H 3.895827 3.350032 2.148452 1.121888 4.937746 10 H 3.083090 2.901353 2.124421 1.125266 4.203596 11 C 1.518481 2.491203 2.868634 2.568290 2.163568 12 H 2.153881 2.927394 3.390604 3.293828 2.353411 13 H 2.154588 3.423362 3.844204 3.334013 2.590725 14 C 2.565337 2.877165 2.497866 1.518731 3.492281 15 H 3.302651 3.830780 3.419118 2.153523 4.221357 16 H 3.320425 3.439229 2.963629 2.154816 4.086187 6 7 8 9 10 6 H 0.000000 7 H 2.806243 0.000000 8 H 3.897764 2.524944 0.000000 9 H 4.192565 4.271020 2.402684 0.000000 10 H 2.908154 3.897457 2.796828 1.806587 0.000000 11 C 2.169331 3.409075 3.929577 3.486615 3.033976 12 H 3.062892 3.643040 4.335488 4.043362 3.983066 13 H 2.369023 4.305810 4.931058 4.244235 3.519764 14 C 3.005300 3.940513 3.417847 2.163439 2.168355 15 H 3.446543 4.919352 4.309322 2.611097 2.349003 16 H 3.977849 4.393999 3.682577 2.338102 3.054082 11 12 13 14 15 11 C 0.000000 12 H 1.123153 0.000000 13 H 1.122276 1.800233 0.000000 14 C 1.518342 2.157540 2.165582 0.000000 15 H 2.165898 2.893238 2.259935 1.122416 0.000000 16 H 2.155930 2.233147 2.863096 1.123167 1.799755 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 -1.411026 0.045726 -0.302186 2 6 0 -0.709485 1.270908 0.152670 3 6 0 0.627748 1.310512 0.160437 4 6 0 1.408538 0.133475 -0.291891 5 1 0 -2.473094 0.046456 0.058913 6 1 0 -1.444338 0.049734 -1.426661 7 1 0 -1.330627 2.122276 0.461894 8 1 0 1.193152 2.197493 0.476847 9 1 0 2.462337 0.194764 0.088086 10 1 0 1.461860 0.155822 -1.415671 11 6 0 -0.723030 -1.220134 0.177442 12 1 0 -1.060802 -1.429057 1.228030 13 1 0 -1.081157 -2.078258 -0.450947 14 6 0 0.794663 -1.181766 0.155147 15 1 0 1.176300 -1.995619 -0.517023 16 1 0 1.171926 -1.415935 1.186815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6786281 4.6585626 2.6066684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1803298695 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998837 -0.000713 -0.000280 0.048201 Ang= -5.53 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) = -0.109975018910E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071218 0.000098987 0.000138461 2 6 0.000025083 -0.000159906 -0.000091310 3 6 0.000028454 0.000123136 -0.000097678 4 6 0.000020528 -0.000044692 0.000080637 5 1 -0.000047923 0.000039144 -0.000010365 6 1 0.000017157 -0.000105951 0.000027780 7 1 -0.000007172 0.000003283 0.000033316 8 1 -0.000008871 -0.000000739 0.000040023 9 1 -0.000026175 -0.000020530 0.000020105 10 1 -0.000018460 0.000049019 -0.000001928 11 6 -0.000031283 0.000042900 -0.000103044 12 1 0.000109268 -0.000054490 0.000029894 13 1 0.000003685 0.000033970 -0.000037192 14 6 -0.000083170 -0.000037636 0.000000485 15 1 0.000028763 0.000004027 -0.000055846 16 1 0.000061335 0.000029479 0.000026661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159906 RMS 0.000060515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099805 RMS 0.000027908 Search for a saddle point. Step number 41 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 30 31 32 33 34 35 36 37 38 39 40 41 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00011 0.00220 0.01012 0.01628 0.01933 Eigenvalues --- 0.03153 0.03185 0.03958 0.04601 0.04908 Eigenvalues --- 0.05263 0.05814 0.05885 0.08053 0.08353 Eigenvalues --- 0.08400 0.09238 0.09507 0.10249 0.11915 Eigenvalues --- 0.12659 0.16004 0.16089 0.20164 0.20870 Eigenvalues --- 0.21982 0.29113 0.29983 0.32197 0.32230 Eigenvalues --- 0.32278 0.32339 0.32384 0.32450 0.32582 Eigenvalues --- 0.33535 0.33720 0.34538 0.35769 0.38922 Eigenvalues --- 0.43054 0.59312 Eigenvectors required to have negative eigenvalues: D40 D43 D37 D38 D39 1 0.24058 0.23744 0.23651 0.23213 0.23184 D41 D42 D35 D36 D34 1 0.22898 0.22869 0.22806 0.22777 -0.19620 RFO step: Lambda0=3.839473116D-06 Lambda=-1.41752081D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01822783 RMS(Int)= 0.00019292 Iteration 2 RMS(Cart)= 0.00023310 RMS(Int)= 0.00005153 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80300 0.00002 0.00000 0.00022 0.00025 2.80325 R2 2.11985 0.00004 0.00000 0.00006 0.00006 2.11991 R3 2.12590 -0.00003 0.00000 0.00023 0.00023 2.12612 R4 2.86951 -0.00009 0.00000 0.00020 0.00020 2.86971 R5 2.52815 -0.00010 0.00000 0.00014 0.00019 2.52834 R6 2.07549 0.00001 0.00000 0.00003 0.00003 2.07552 R7 2.80269 0.00000 0.00000 0.00050 0.00051 2.80320 R8 2.07572 0.00001 0.00000 -0.00023 -0.00023 2.07549 R9 2.12006 0.00002 0.00000 -0.00021 -0.00021 2.11985 R10 2.12644 0.00000 0.00000 -0.00026 -0.00026 2.12619 R11 2.86999 -0.00002 0.00000 -0.00019 -0.00023 2.86976 R12 2.12245 -0.00002 0.00000 -0.00010 -0.00010 2.12235 R13 2.12079 0.00003 0.00000 0.00009 0.00009 2.12089 R14 2.86925 0.00000 0.00000 0.00008 0.00003 2.86928 R15 2.12106 0.00002 0.00000 -0.00022 -0.00022 2.12084 R16 2.12248 0.00000 0.00000 -0.00010 -0.00010 2.12237 A1 1.92681 0.00004 0.00000 0.00094 0.00097 1.92779 A2 1.89397 -0.00004 0.00000 -0.00257 -0.00256 1.89142 A3 1.95781 0.00001 0.00000 0.00308 0.00299 1.96081 A4 1.86891 0.00003 0.00000 0.00014 0.00013 1.86904 A5 1.90481 -0.00002 0.00000 -0.00002 0.00001 1.90481 A6 1.90933 -0.00003 0.00000 -0.00174 -0.00173 1.90760 A7 2.09322 0.00002 0.00000 -0.00022 -0.00026 2.09296 A8 2.04782 -0.00001 0.00000 -0.00006 -0.00004 2.04778 A9 2.14208 -0.00001 0.00000 0.00027 0.00029 2.14237 A10 2.09549 0.00000 0.00000 -0.00280 -0.00286 2.09263 A11 2.14133 0.00000 0.00000 0.00112 0.00115 2.14248 A12 2.04623 0.00001 0.00000 0.00174 0.00176 2.04799 A13 1.92607 0.00002 0.00000 0.00168 0.00173 1.92780 A14 1.88995 -0.00001 0.00000 0.00173 0.00178 1.89173 A15 1.96570 0.00001 0.00000 -0.00528 -0.00544 1.96026 A16 1.86779 0.00002 0.00000 0.00140 0.00138 1.86917 A17 1.90423 -0.00001 0.00000 0.00048 0.00055 1.90478 A18 1.90743 -0.00003 0.00000 0.00031 0.00033 1.90777 A19 1.89048 -0.00003 0.00000 -0.00009 -0.00002 1.89046 A20 1.89229 -0.00002 0.00000 -0.00083 -0.00078 1.89151 A21 2.01217 0.00002 0.00000 0.00088 0.00067 2.01284 A22 1.86038 0.00004 0.00000 0.00050 0.00047 1.86085 A23 1.89551 -0.00003 0.00000 -0.00152 -0.00147 1.89405 A24 1.90718 0.00002 0.00000 0.00104 0.00111 1.90829 A25 2.01555 -0.00001 0.00000 -0.00275 -0.00301 2.01254 A26 1.89044 -0.00001 0.00000 0.00089 0.00097 1.89142 A27 1.89142 -0.00002 0.00000 -0.00087 -0.00080 1.89062 A28 1.90746 0.00001 0.00000 0.00068 0.00076 1.90822 A29 1.89335 0.00000 0.00000 0.00090 0.00098 1.89433 A30 1.85948 0.00003 0.00000 0.00146 0.00142 1.86090 D1 2.81965 -0.00002 0.00000 0.00362 0.00360 2.82326 D2 -0.33413 0.00001 0.00000 0.00244 0.00244 -0.33169 D3 -1.42034 0.00002 0.00000 0.00281 0.00281 -1.41753 D4 1.70906 0.00005 0.00000 0.00163 0.00165 1.71071 D5 0.69113 -0.00003 0.00000 0.00085 0.00081 0.69194 D6 -2.46265 -0.00001 0.00000 -0.00033 -0.00035 -2.46300 D7 1.44584 0.00000 0.00000 0.02294 0.02294 1.46878 D8 -2.82507 0.00002 0.00000 0.02305 0.02308 -2.80199 D9 -0.68131 0.00005 0.00000 0.02437 0.02440 -0.65691 D10 -0.69519 -0.00005 0.00000 0.01968 0.01967 -0.67552 D11 1.31709 -0.00003 0.00000 0.01979 0.01981 1.33690 D12 -2.82234 0.00000 0.00000 0.02112 0.02113 -2.80121 D13 -2.73476 -0.00006 0.00000 0.02051 0.02049 -2.71427 D14 -0.72248 -0.00004 0.00000 0.02062 0.02063 -0.70185 D15 1.42128 -0.00001 0.00000 0.02195 0.02195 1.44323 D16 0.00560 0.00000 0.00000 -0.00564 -0.00564 -0.00004 D17 3.12884 0.00003 0.00000 -0.00136 -0.00134 3.12751 D18 -3.12312 -0.00003 0.00000 -0.00439 -0.00441 -3.12753 D19 0.00013 0.00001 0.00000 -0.00012 -0.00011 0.00002 D20 -2.81375 0.00003 0.00000 -0.01033 -0.01029 -2.82404 D21 1.43036 -0.00001 0.00000 -0.01396 -0.01396 1.41640 D22 -0.68100 0.00003 0.00000 -0.01219 -0.01214 -0.69314 D23 0.34521 0.00000 0.00000 -0.01438 -0.01436 0.33085 D24 -1.69386 -0.00004 0.00000 -0.01801 -0.01803 -1.71189 D25 2.47796 0.00000 0.00000 -0.01623 -0.01620 2.46175 D26 0.62408 -0.00002 0.00000 0.03690 0.03688 0.66097 D27 2.76914 -0.00002 0.00000 0.03655 0.03653 2.80567 D28 -1.50329 0.00000 0.00000 0.03827 0.03828 -1.46500 D29 2.76910 0.00000 0.00000 0.03580 0.03579 2.80489 D30 -1.36902 0.00000 0.00000 0.03545 0.03543 -1.33359 D31 0.64173 0.00002 0.00000 0.03717 0.03719 0.67892 D32 -1.47726 0.00000 0.00000 0.03793 0.03794 -1.43932 D33 0.66780 0.00000 0.00000 0.03758 0.03758 0.70538 D34 2.67855 0.00003 0.00000 0.03930 0.03934 2.71789 D35 0.03953 -0.00001 0.00000 -0.04222 -0.04221 -0.00267 D36 -2.09648 0.00001 0.00000 -0.04196 -0.04193 -2.13842 D37 2.16587 -0.00004 0.00000 -0.04456 -0.04457 2.12130 D38 -2.08490 0.00004 0.00000 -0.04155 -0.04153 -2.12643 D39 2.06227 0.00005 0.00000 -0.04129 -0.04125 2.02102 D40 0.04143 0.00001 0.00000 -0.04389 -0.04389 -0.00246 D41 2.17535 -0.00001 0.00000 -0.04188 -0.04188 2.13346 D42 0.03933 0.00001 0.00000 -0.04162 -0.04161 -0.00228 D43 -1.98151 -0.00004 0.00000 -0.04421 -0.04425 -2.02575 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.069526 0.001800 NO RMS Displacement 0.018244 0.001200 NO Predicted change in Energy= 1.369618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019766 1.411498 -0.241344 2 6 0 1.195877 0.785544 0.333903 3 6 0 1.326052 -0.546045 0.330646 4 6 0 0.254115 -1.392378 -0.248254 5 1 0 -0.129210 2.465729 0.126179 6 1 0 0.102216 1.461884 -1.358671 7 1 0 1.965471 1.456762 0.738245 8 1 0 2.211188 -1.057569 0.732076 9 1 0 0.351267 -2.449841 0.113294 10 1 0 0.381963 -1.411897 -1.365927 11 6 0 -1.281607 0.634800 0.091216 12 1 0 -1.637227 0.957244 1.106556 13 1 0 -2.081742 0.930707 -0.638054 14 6 0 -1.133628 -0.876328 0.089438 15 1 0 -1.862989 -1.320215 -0.638951 16 1 0 -1.417169 -1.264057 1.104648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483414 0.000000 3 C 2.443435 1.337940 0.000000 4 C 2.817229 2.443187 1.483392 0.000000 5 H 1.121808 2.149891 3.351176 3.895141 0.000000 6 H 1.125095 2.125638 2.895400 3.066416 1.807219 7 H 2.214229 1.098317 2.141549 3.466917 2.404232 8 H 3.467130 2.141602 1.098303 2.214334 4.272962 9 H 3.895302 3.351082 2.149857 1.121777 4.939014 10 H 3.065556 2.894931 2.125879 1.125131 4.186128 11 C 1.518584 2.493903 2.872561 2.565762 2.163687 12 H 2.153918 2.941591 3.412175 3.306571 2.347506 13 H 2.154132 3.421778 3.838260 3.317363 2.598601 14 C 2.565980 2.871964 2.493450 1.518609 3.489922 15 H 3.319309 3.838922 3.421905 2.154061 4.233767 16 H 3.305000 3.409241 2.939367 2.154066 4.065408 6 7 8 9 10 6 H 0.000000 7 H 2.805139 0.000000 8 H 3.894435 2.526316 0.000000 9 H 4.186920 4.272911 2.404291 0.000000 10 H 2.887374 3.894130 2.805927 1.807309 0.000000 11 C 2.168227 3.411420 3.933755 3.490241 3.013254 12 H 3.059031 3.655764 4.360046 4.068035 3.975316 13 H 2.360320 4.307072 4.925418 4.232277 3.476699 14 C 3.015223 3.933024 3.410810 2.163660 2.168395 15 H 3.481393 4.925990 4.306693 2.597086 2.361505 16 H 3.975830 4.356531 3.653275 2.348667 3.059816 11 12 13 14 15 11 C 0.000000 12 H 1.123099 0.000000 13 H 1.122325 1.800546 0.000000 14 C 1.518358 2.156416 2.166459 0.000000 15 H 2.166387 2.878295 2.261527 1.122298 0.000000 16 H 2.156636 2.232175 2.880218 1.123111 1.800568 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 -1.408507 0.093155 -0.299629 2 6 0 -0.665472 1.292703 0.158083 3 6 0 0.672464 1.289296 0.157731 4 6 0 1.408712 0.085757 -0.300400 5 1 0 -2.469099 0.126437 0.064364 6 1 0 -1.444329 0.105911 -1.424081 7 1 0 -1.257317 2.161941 0.475016 8 1 0 1.268991 2.155427 0.474340 9 1 0 2.469898 0.113714 0.062213 10 1 0 1.443032 0.097359 -1.424947 11 6 0 -0.762242 -1.199305 0.167263 12 1 0 -1.120507 -1.416717 1.209246 13 1 0 -1.135119 -2.035808 -0.481457 14 6 0 0.756111 -1.202726 0.168746 15 1 0 1.126394 -2.042380 -0.477337 16 1 0 1.111665 -1.419166 1.211873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778598 4.6623918 2.6101005 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2019270386 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.000224 -0.000053 0.016284 Ang= 1.87 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) = -0.109955609731E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089248 0.000046501 0.000014434 2 6 -0.000018049 -0.000055592 0.000003108 3 6 -0.000031630 0.000092161 -0.000040358 4 6 0.000053026 -0.000057987 0.000034746 5 1 0.000026642 -0.000042184 0.000013476 6 1 0.000011703 0.000015139 -0.000026808 7 1 -0.000008197 -0.000009280 -0.000016517 8 1 -0.000009316 0.000008175 -0.000018119 9 1 0.000018418 0.000026261 0.000007188 10 1 0.000008688 -0.000005487 0.000014178 11 6 -0.000089637 0.000034430 0.000029732 12 1 -0.000022997 0.000014018 0.000022785 13 1 0.000026441 -0.000027442 -0.000005724 14 6 -0.000054069 -0.000058072 -0.000034523 15 1 -0.000004009 0.000023062 -0.000006852 16 1 0.000003736 -0.000003703 0.000009253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092161 RMS 0.000035162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092656 RMS 0.000021667 Search for a saddle point. Step number 42 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 31 34 35 36 37 38 39 41 42 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00013 0.00202 0.01012 0.01630 0.01935 Eigenvalues --- 0.03151 0.03201 0.03958 0.04607 0.04909 Eigenvalues --- 0.05267 0.05812 0.05910 0.08055 0.08333 Eigenvalues --- 0.08382 0.09244 0.09479 0.10238 0.11905 Eigenvalues --- 0.12650 0.16004 0.16089 0.20152 0.20861 Eigenvalues --- 0.21978 0.29080 0.29972 0.32197 0.32219 Eigenvalues --- 0.32278 0.32329 0.32382 0.32448 0.32582 Eigenvalues --- 0.33529 0.33720 0.34516 0.35785 0.38905 Eigenvalues --- 0.43054 0.59365 Eigenvectors required to have negative eigenvalues: D40 D43 D37 D39 D38 1 0.24449 0.24055 0.23803 0.23643 0.23590 D42 D41 D36 D35 D34 1 0.23250 0.23196 0.22998 0.22944 -0.17506 RFO step: Lambda0=1.420365870D-09 Lambda=-1.27837079D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288253 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80325 -0.00005 0.00000 -0.00036 -0.00036 2.80289 R2 2.11991 -0.00004 0.00000 -0.00001 -0.00001 2.11990 R3 2.12612 0.00003 0.00000 0.00008 0.00008 2.12620 R4 2.86971 0.00009 0.00000 0.00014 0.00014 2.86985 R5 2.52834 -0.00008 0.00000 -0.00034 -0.00034 2.52800 R6 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07556 R7 2.80320 -0.00002 0.00000 -0.00033 -0.00033 2.80288 R8 2.07549 -0.00002 0.00000 0.00004 0.00004 2.07553 R9 2.11985 -0.00002 0.00000 0.00002 0.00002 2.11987 R10 2.12619 -0.00001 0.00000 -0.00004 -0.00004 2.12615 R11 2.86976 0.00006 0.00000 0.00002 0.00002 2.86978 R12 2.12235 0.00003 0.00000 0.00009 0.00009 2.12244 R13 2.12089 -0.00002 0.00000 0.00000 0.00000 2.12089 R14 2.86928 0.00006 0.00000 0.00012 0.00012 2.86940 R15 2.12084 0.00000 0.00000 0.00004 0.00004 2.12088 R16 2.12237 0.00001 0.00000 0.00007 0.00007 2.12244 A1 1.92779 -0.00002 0.00000 -0.00064 -0.00064 1.92715 A2 1.89142 -0.00001 0.00000 -0.00001 -0.00001 1.89141 A3 1.96081 0.00001 0.00000 0.00071 0.00070 1.96151 A4 1.86904 0.00000 0.00000 -0.00009 -0.00009 1.86895 A5 1.90481 0.00001 0.00000 -0.00023 -0.00023 1.90458 A6 1.90760 0.00001 0.00000 0.00024 0.00024 1.90785 A7 2.09296 0.00001 0.00000 0.00091 0.00091 2.09386 A8 2.04778 -0.00001 0.00000 -0.00048 -0.00047 2.04731 A9 2.14237 -0.00001 0.00000 -0.00044 -0.00044 2.14193 A10 2.09263 0.00004 0.00000 0.00111 0.00111 2.09374 A11 2.14248 -0.00002 0.00000 -0.00051 -0.00051 2.14198 A12 2.04799 -0.00002 0.00000 -0.00060 -0.00060 2.04739 A13 1.92780 0.00000 0.00000 -0.00054 -0.00054 1.92725 A14 1.89173 -0.00002 0.00000 -0.00024 -0.00024 1.89149 A15 1.96026 0.00000 0.00000 0.00093 0.00092 1.96119 A16 1.86917 0.00000 0.00000 -0.00017 -0.00017 1.86900 A17 1.90478 0.00001 0.00000 -0.00013 -0.00012 1.90465 A18 1.90777 0.00001 0.00000 0.00011 0.00011 1.90787 A19 1.89046 0.00001 0.00000 0.00005 0.00005 1.89051 A20 1.89151 0.00001 0.00000 -0.00030 -0.00029 1.89122 A21 2.01284 -0.00003 0.00000 0.00070 0.00070 2.01354 A22 1.86085 0.00000 0.00000 -0.00002 -0.00002 1.86082 A23 1.89405 0.00000 0.00000 0.00002 0.00002 1.89407 A24 1.90829 0.00000 0.00000 -0.00050 -0.00050 1.90779 A25 2.01254 -0.00002 0.00000 0.00085 0.00085 2.01339 A26 1.89142 0.00001 0.00000 -0.00008 -0.00008 1.89134 A27 1.89062 0.00001 0.00000 -0.00019 -0.00019 1.89042 A28 1.90822 0.00001 0.00000 -0.00039 -0.00039 1.90783 A29 1.89433 -0.00001 0.00000 -0.00023 -0.00022 1.89411 A30 1.86090 0.00000 0.00000 -0.00002 -0.00003 1.86087 D1 2.82326 0.00001 0.00000 -0.00371 -0.00372 2.81954 D2 -0.33169 0.00000 0.00000 -0.00431 -0.00431 -0.33600 D3 -1.41753 0.00000 0.00000 -0.00419 -0.00419 -1.42172 D4 1.71071 -0.00001 0.00000 -0.00479 -0.00479 1.70592 D5 0.69194 0.00000 0.00000 -0.00345 -0.00345 0.68850 D6 -2.46300 0.00000 0.00000 -0.00404 -0.00404 -2.46705 D7 1.46878 0.00001 0.00000 0.00361 0.00361 1.47239 D8 -2.80199 0.00002 0.00000 0.00345 0.00345 -2.79853 D9 -0.65691 0.00001 0.00000 0.00306 0.00306 -0.65385 D10 -0.67552 0.00001 0.00000 0.00411 0.00411 -0.67141 D11 1.33690 0.00003 0.00000 0.00395 0.00395 1.34085 D12 -2.80121 0.00002 0.00000 0.00356 0.00356 -2.79764 D13 -2.71427 0.00000 0.00000 0.00422 0.00422 -2.71005 D14 -0.70185 0.00001 0.00000 0.00406 0.00406 -0.69779 D15 1.44323 0.00000 0.00000 0.00367 0.00367 1.44690 D16 -0.00004 -0.00001 0.00000 -0.00030 -0.00030 -0.00034 D17 3.12751 -0.00001 0.00000 -0.00060 -0.00060 3.12691 D18 -3.12753 0.00000 0.00000 0.00033 0.00033 -3.12720 D19 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D20 -2.82404 -0.00001 0.00000 0.00418 0.00418 -2.81986 D21 1.41640 0.00000 0.00000 0.00484 0.00484 1.42124 D22 -0.69314 0.00001 0.00000 0.00428 0.00428 -0.68886 D23 0.33085 -0.00001 0.00000 0.00446 0.00446 0.33532 D24 -1.71189 0.00001 0.00000 0.00512 0.00512 -1.70677 D25 2.46175 0.00001 0.00000 0.00456 0.00456 2.46631 D26 0.66097 -0.00003 0.00000 -0.00448 -0.00448 0.65649 D27 2.80567 -0.00003 0.00000 -0.00445 -0.00445 2.80122 D28 -1.46500 -0.00001 0.00000 -0.00462 -0.00462 -1.46962 D29 2.80489 -0.00002 0.00000 -0.00463 -0.00463 2.80026 D30 -1.33359 -0.00002 0.00000 -0.00460 -0.00460 -1.33819 D31 0.67892 -0.00001 0.00000 -0.00477 -0.00477 0.67415 D32 -1.43932 -0.00001 0.00000 -0.00485 -0.00485 -1.44417 D33 0.70538 -0.00001 0.00000 -0.00482 -0.00482 0.70056 D34 2.71789 0.00001 0.00000 -0.00499 -0.00499 2.71290 D35 -0.00267 0.00001 0.00000 0.00084 0.00084 -0.00183 D36 -2.13842 0.00000 0.00000 0.00063 0.00063 -2.13778 D37 2.12130 -0.00001 0.00000 0.00100 0.00100 2.12229 D38 -2.12643 0.00000 0.00000 0.00028 0.00028 -2.12615 D39 2.02102 0.00000 0.00000 0.00007 0.00007 2.02109 D40 -0.00246 -0.00001 0.00000 0.00043 0.00043 -0.00202 D41 2.13346 0.00000 0.00000 0.00056 0.00056 2.13402 D42 -0.00228 -0.00001 0.00000 0.00036 0.00036 -0.00192 D43 -2.02575 -0.00001 0.00000 0.00072 0.00072 -2.02503 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011337 0.001800 NO RMS Displacement 0.002882 0.001200 NO Predicted change in Energy=-6.385220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020021 1.412554 -0.239833 2 6 0 1.196254 0.785581 0.332477 3 6 0 1.326433 -0.545826 0.329149 4 6 0 0.254073 -1.393539 -0.246493 5 1 0 -0.129304 2.465419 0.131609 6 1 0 0.101421 1.467150 -1.357061 7 1 0 1.967253 1.456536 0.734624 8 1 0 2.212939 -1.056760 0.728364 9 1 0 0.351083 -2.449565 0.119294 10 1 0 0.382477 -1.417680 -1.363992 11 6 0 -1.281826 0.634823 0.090789 12 1 0 -1.639222 0.956826 1.105701 13 1 0 -2.080957 0.930574 -0.639644 14 6 0 -1.133916 -0.876375 0.088525 15 1 0 -1.862129 -1.319470 -0.641524 16 1 0 -1.419750 -1.264408 1.103015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483225 0.000000 3 C 2.443753 1.337760 0.000000 4 C 2.819455 2.443660 1.483219 0.000000 5 H 1.121801 2.149257 3.350491 3.896343 0.000000 6 H 1.125135 2.125496 2.897591 3.072492 1.807184 7 H 2.213765 1.098336 2.141148 3.467060 2.403544 8 H 3.467135 2.141167 1.098326 2.213803 4.271764 9 H 3.896492 3.350512 2.149318 1.121786 4.938420 10 H 3.071801 2.897343 2.125537 1.125111 4.192516 11 C 1.518660 2.494397 2.872936 2.566515 2.163574 12 H 2.154057 2.943998 3.414104 3.307145 2.346180 13 H 2.153976 3.421426 3.837789 3.317896 2.599909 14 C 2.566667 2.872508 2.494090 1.518621 3.489798 15 H 3.319439 3.838440 3.421646 2.154030 4.233887 16 H 3.305844 3.411694 2.942236 2.153957 4.064540 6 7 8 9 10 6 H 0.000000 7 H 2.802960 0.000000 8 H 3.895848 2.525284 0.000000 9 H 4.193163 4.271799 2.403618 0.000000 10 H 2.898497 3.895744 2.803357 1.807183 0.000000 11 C 2.168504 3.412660 3.934633 3.490080 3.016465 12 H 3.058671 3.659791 4.363033 4.066671 3.978056 13 H 2.359105 4.307349 4.925291 4.232747 3.479581 14 C 3.017928 3.934103 3.412239 2.163584 2.168471 15 H 3.483214 4.925867 4.307179 2.598898 2.360056 16 H 3.978360 4.360165 3.657856 2.346946 3.059026 11 12 13 14 15 11 C 0.000000 12 H 1.123149 0.000000 13 H 1.122325 1.800569 0.000000 14 C 1.518421 2.156526 2.166145 0.000000 15 H 2.166172 2.878195 2.260661 1.122319 0.000000 16 H 2.156549 2.232052 2.879584 1.123147 1.800597 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 -1.409662 0.091832 -0.297996 2 6 0 -0.666803 1.292191 0.157259 3 6 0 0.670956 1.290192 0.156860 4 6 0 1.409790 0.087384 -0.298458 5 1 0 -2.468928 0.124279 0.069887 6 1 0 -1.449718 0.104908 -1.422342 7 1 0 -1.259153 2.161825 0.472220 8 1 0 1.266128 2.158002 0.471495 9 1 0 2.469486 0.116721 0.068402 10 1 0 1.448774 0.099606 -1.422827 11 6 0 -0.761027 -1.200409 0.166451 12 1 0 -1.118822 -1.420474 1.208092 13 1 0 -1.132764 -2.036168 -0.483881 14 6 0 0.757393 -1.202376 0.167488 15 1 0 1.127892 -2.040329 -0.480714 16 1 0 1.113229 -1.421253 1.210049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779449 4.6606227 2.6080398 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1902381346 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 0.000010 -0.000523 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) = -0.109961517801E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031885 0.000014595 0.000006124 2 6 0.000017233 0.000054660 0.000000365 3 6 0.000018976 -0.000042003 0.000023065 4 6 -0.000023518 -0.000025735 -0.000019641 5 1 -0.000004517 0.000002939 -0.000002617 6 1 -0.000004012 -0.000004625 0.000000875 7 1 0.000008444 0.000009468 0.000005188 8 1 0.000014241 -0.000008399 0.000004437 9 1 -0.000003505 -0.000006629 0.000002781 10 1 -0.000003244 -0.000001026 -0.000012507 11 6 0.000000375 0.000008938 -0.000014334 12 1 0.000006974 -0.000007054 -0.000004462 13 1 0.000003330 -0.000003225 0.000000756 14 6 -0.000004888 -0.000003201 0.000010331 15 1 0.000004434 0.000006621 0.000001271 16 1 0.000001561 0.000004676 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054660 RMS 0.000014617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074157 RMS 0.000011078 Search for a saddle point. Step number 43 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 31 34 35 36 37 38 39 41 42 43 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00016 0.00198 0.01012 0.01634 0.01939 Eigenvalues --- 0.03150 0.03199 0.03963 0.04603 0.04908 Eigenvalues --- 0.05264 0.05807 0.05903 0.08061 0.08340 Eigenvalues --- 0.08388 0.09255 0.09487 0.10244 0.11911 Eigenvalues --- 0.12655 0.16005 0.16089 0.20173 0.20874 Eigenvalues --- 0.21980 0.29086 0.30001 0.32198 0.32226 Eigenvalues --- 0.32279 0.32334 0.32383 0.32450 0.32587 Eigenvalues --- 0.33531 0.33720 0.34564 0.35830 0.38934 Eigenvalues --- 0.43066 0.59614 Eigenvectors required to have negative eigenvalues: D40 D43 D37 D39 D38 1 -0.24442 -0.24015 -0.23764 -0.23678 -0.23567 D42 D41 D36 D35 D34 1 -0.23252 -0.23141 -0.23000 -0.22889 0.17382 RFO step: Lambda0=3.059698829D-09 Lambda=-2.99698829D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042604 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80289 0.00003 0.00000 0.00009 0.00009 2.80298 R2 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 R3 2.12620 0.00000 0.00000 -0.00001 -0.00001 2.12619 R4 2.86985 -0.00001 0.00000 -0.00007 -0.00007 2.86978 R5 2.52800 0.00007 0.00000 0.00014 0.00014 2.52814 R6 2.07556 0.00001 0.00000 0.00003 0.00003 2.07559 R7 2.80288 0.00004 0.00000 0.00013 0.00013 2.80301 R8 2.07553 0.00002 0.00000 0.00005 0.00005 2.07558 R9 2.11987 0.00001 0.00000 0.00003 0.00003 2.11990 R10 2.12615 0.00001 0.00000 0.00004 0.00004 2.12619 R11 2.86978 0.00000 0.00000 0.00001 0.00001 2.86978 R12 2.12244 -0.00001 0.00000 -0.00002 -0.00002 2.12242 R13 2.12089 0.00000 0.00000 -0.00001 -0.00001 2.12087 R14 2.86940 0.00000 0.00000 -0.00002 -0.00002 2.86938 R15 2.12088 -0.00001 0.00000 -0.00002 -0.00002 2.12086 R16 2.12244 0.00000 0.00000 -0.00001 -0.00001 2.12243 A1 1.92715 0.00000 0.00000 0.00008 0.00008 1.92723 A2 1.89141 0.00000 0.00000 0.00001 0.00001 1.89142 A3 1.96151 0.00000 0.00000 -0.00008 -0.00008 1.96143 A4 1.86895 0.00000 0.00000 0.00001 0.00001 1.86897 A5 1.90458 0.00000 0.00000 0.00003 0.00003 1.90461 A6 1.90785 -0.00001 0.00000 -0.00005 -0.00005 1.90779 A7 2.09386 -0.00001 0.00000 -0.00007 -0.00007 2.09380 A8 2.04731 0.00000 0.00000 0.00003 0.00003 2.04733 A9 2.14193 0.00001 0.00000 0.00004 0.00004 2.14197 A10 2.09374 -0.00001 0.00000 0.00001 0.00001 2.09375 A11 2.14198 0.00000 0.00000 0.00000 0.00000 2.14198 A12 2.04739 0.00000 0.00000 -0.00001 -0.00001 2.04737 A13 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A14 1.89149 0.00001 0.00000 0.00003 0.00003 1.89152 A15 1.96119 -0.00001 0.00000 0.00003 0.00003 1.96122 A16 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A17 1.90465 0.00000 0.00000 -0.00004 -0.00004 1.90462 A18 1.90787 0.00000 0.00000 -0.00002 -0.00002 1.90785 A19 1.89051 -0.00001 0.00000 -0.00003 -0.00003 1.89048 A20 1.89122 0.00000 0.00000 0.00006 0.00006 1.89127 A21 2.01354 0.00002 0.00000 0.00000 0.00000 2.01354 A22 1.86082 0.00000 0.00000 0.00005 0.00005 1.86088 A23 1.89407 0.00000 0.00000 -0.00006 -0.00006 1.89402 A24 1.90779 -0.00001 0.00000 -0.00001 -0.00001 1.90778 A25 2.01339 0.00001 0.00000 0.00007 0.00007 2.01346 A26 1.89134 0.00000 0.00000 -0.00004 -0.00004 1.89130 A27 1.89042 0.00000 0.00000 0.00005 0.00005 1.89047 A28 1.90783 -0.00001 0.00000 -0.00007 -0.00007 1.90777 A29 1.89411 0.00000 0.00000 -0.00003 -0.00003 1.89407 A30 1.86087 0.00000 0.00000 0.00002 0.00002 1.86090 D1 2.81954 -0.00001 0.00000 0.00010 0.00010 2.81964 D2 -0.33600 0.00000 0.00000 0.00023 0.00023 -0.33577 D3 -1.42172 0.00000 0.00000 0.00017 0.00017 -1.42155 D4 1.70592 0.00000 0.00000 0.00031 0.00031 1.70623 D5 0.68850 -0.00001 0.00000 0.00006 0.00006 0.68856 D6 -2.46705 0.00000 0.00000 0.00019 0.00019 -2.46685 D7 1.47239 0.00000 0.00000 -0.00080 -0.00080 1.47159 D8 -2.79853 0.00000 0.00000 -0.00072 -0.00072 -2.79926 D9 -0.65385 0.00000 0.00000 -0.00070 -0.00070 -0.65454 D10 -0.67141 0.00000 0.00000 -0.00087 -0.00087 -0.67228 D11 1.34085 0.00000 0.00000 -0.00079 -0.00079 1.34006 D12 -2.79764 0.00000 0.00000 -0.00077 -0.00077 -2.79841 D13 -2.71005 0.00000 0.00000 -0.00087 -0.00087 -2.71093 D14 -0.69779 0.00000 0.00000 -0.00080 -0.00080 -0.69859 D15 1.44690 0.00000 0.00000 -0.00077 -0.00077 1.44613 D16 -0.00034 0.00000 0.00000 0.00025 0.00025 -0.00009 D17 3.12691 0.00000 0.00000 0.00006 0.00006 3.12696 D18 -3.12720 0.00000 0.00000 0.00011 0.00011 -3.12709 D19 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D20 -2.81986 0.00001 0.00000 0.00005 0.00005 -2.81981 D21 1.42124 0.00000 0.00000 0.00003 0.00003 1.42127 D22 -0.68886 0.00000 0.00000 0.00002 0.00002 -0.68884 D23 0.33532 0.00000 0.00000 0.00023 0.00023 0.33555 D24 -1.70677 0.00000 0.00000 0.00022 0.00022 -1.70655 D25 2.46631 0.00000 0.00000 0.00020 0.00020 2.46652 D26 0.65649 0.00000 0.00000 -0.00061 -0.00061 0.65588 D27 2.80122 0.00000 0.00000 -0.00068 -0.00068 2.80055 D28 -1.46962 0.00000 0.00000 -0.00065 -0.00065 -1.47027 D29 2.80026 0.00000 0.00000 -0.00062 -0.00062 2.79964 D30 -1.33819 0.00000 0.00000 -0.00069 -0.00069 -1.33888 D31 0.67415 0.00000 0.00000 -0.00065 -0.00065 0.67349 D32 -1.44417 0.00000 0.00000 -0.00065 -0.00065 -1.44482 D33 0.70056 0.00000 0.00000 -0.00072 -0.00072 0.69984 D34 2.71290 0.00000 0.00000 -0.00069 -0.00069 2.71222 D35 -0.00183 0.00000 0.00000 0.00092 0.00092 -0.00092 D36 -2.13778 0.00000 0.00000 0.00097 0.00097 -2.13681 D37 2.12229 0.00000 0.00000 0.00099 0.00099 2.12329 D38 -2.12615 0.00000 0.00000 0.00100 0.00100 -2.12515 D39 2.02109 0.00000 0.00000 0.00106 0.00106 2.02214 D40 -0.00202 0.00000 0.00000 0.00108 0.00108 -0.00094 D41 2.13402 0.00000 0.00000 0.00098 0.00098 2.13500 D42 -0.00192 0.00000 0.00000 0.00103 0.00103 -0.00089 D43 -2.02503 0.00000 0.00000 0.00106 0.00106 -2.02398 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.345517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4832 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1218 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1251 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5187 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3378 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4832 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0983 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1218 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1251 -DE/DX = 0.0 ! ! R11 R(4,14) 1.5186 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1231 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1223 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5184 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1223 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1231 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4174 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.3696 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.3863 -DE/DX = 0.0 ! ! A4 A(5,1,6) 107.083 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.1244 -DE/DX = 0.0 ! ! A6 A(6,1,11) 109.3117 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9695 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.302 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.7234 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.9624 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.7261 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.3066 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.4236 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.3746 -DE/DX = 0.0 ! ! A15 A(3,4,14) 112.3677 -DE/DX = 0.0 ! ! A16 A(9,4,10) 107.0857 -DE/DX = 0.0 ! ! A17 A(9,4,14) 109.1287 -DE/DX = 0.0 ! ! A18 A(10,4,14) 109.3131 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.3182 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.3587 -DE/DX = 0.0 ! ! A21 A(1,11,14) 115.3674 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.6173 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.5225 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.3083 -DE/DX = 0.0 ! ! A25 A(4,14,11) 115.359 -DE/DX = 0.0 ! ! A26 A(4,14,15) 108.3658 -DE/DX = 0.0 ! ! A27 A(4,14,16) 108.3132 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.3107 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.5243 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.6202 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 161.5478 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -19.2514 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -81.4587 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 97.7421 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 39.4479 -DE/DX = 0.0 ! ! D6 D(11,1,2,7) -141.3513 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 84.3616 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -160.3442 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -37.4627 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) -38.4689 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) 76.8253 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -160.2931 -DE/DX = 0.0 ! ! D13 D(6,1,11,12) -155.2746 -DE/DX = 0.0 ! ! D14 D(6,1,11,13) -39.9804 -DE/DX = 0.0 ! ! D15 D(6,1,11,14) 82.9012 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0196 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 179.1585 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -179.1754 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0027 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -161.5658 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 81.4311 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -39.4689 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) 19.2123 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -97.7907 -DE/DX = 0.0 ! ! D25 D(8,3,4,14) 141.3093 -DE/DX = 0.0 ! ! D26 D(3,4,14,11) 37.6141 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 160.4984 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -84.203 -DE/DX = 0.0 ! ! D29 D(9,4,14,11) 160.4429 -DE/DX = 0.0 ! ! D30 D(9,4,14,15) -76.6728 -DE/DX = 0.0 ! ! D31 D(9,4,14,16) 38.6258 -DE/DX = 0.0 ! ! D32 D(10,4,14,11) -82.7449 -DE/DX = 0.0 ! ! D33 D(10,4,14,15) 40.1393 -DE/DX = 0.0 ! ! D34 D(10,4,14,16) 155.438 -DE/DX = 0.0 ! ! D35 D(1,11,14,4) -0.1051 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -122.4859 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 121.5984 -DE/DX = 0.0 ! ! D38 D(12,11,14,4) -121.8195 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.7997 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.116 -DE/DX = 0.0 ! ! D41 D(13,11,14,4) 122.2706 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.1102 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -116.0259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020021 1.412554 -0.239833 2 6 0 1.196254 0.785581 0.332477 3 6 0 1.326433 -0.545826 0.329149 4 6 0 0.254073 -1.393539 -0.246493 5 1 0 -0.129304 2.465419 0.131609 6 1 0 0.101421 1.467150 -1.357061 7 1 0 1.967253 1.456536 0.734624 8 1 0 2.212939 -1.056760 0.728364 9 1 0 0.351083 -2.449565 0.119294 10 1 0 0.382477 -1.417680 -1.363992 11 6 0 -1.281826 0.634823 0.090789 12 1 0 -1.639222 0.956826 1.105701 13 1 0 -2.080957 0.930574 -0.639644 14 6 0 -1.133916 -0.876375 0.088525 15 1 0 -1.862129 -1.319470 -0.641524 16 1 0 -1.419750 -1.264408 1.103015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483225 0.000000 3 C 2.443753 1.337760 0.000000 4 C 2.819455 2.443660 1.483219 0.000000 5 H 1.121801 2.149257 3.350491 3.896343 0.000000 6 H 1.125135 2.125496 2.897591 3.072492 1.807184 7 H 2.213765 1.098336 2.141148 3.467060 2.403544 8 H 3.467135 2.141167 1.098326 2.213803 4.271764 9 H 3.896492 3.350512 2.149318 1.121786 4.938420 10 H 3.071801 2.897343 2.125537 1.125111 4.192516 11 C 1.518660 2.494397 2.872936 2.566515 2.163574 12 H 2.154057 2.943998 3.414104 3.307145 2.346180 13 H 2.153976 3.421426 3.837789 3.317896 2.599909 14 C 2.566667 2.872508 2.494090 1.518621 3.489798 15 H 3.319439 3.838440 3.421646 2.154030 4.233887 16 H 3.305844 3.411694 2.942236 2.153957 4.064540 6 7 8 9 10 6 H 0.000000 7 H 2.802960 0.000000 8 H 3.895848 2.525284 0.000000 9 H 4.193163 4.271799 2.403618 0.000000 10 H 2.898497 3.895744 2.803357 1.807183 0.000000 11 C 2.168504 3.412660 3.934633 3.490080 3.016465 12 H 3.058671 3.659791 4.363033 4.066671 3.978056 13 H 2.359105 4.307349 4.925291 4.232747 3.479581 14 C 3.017928 3.934103 3.412239 2.163584 2.168471 15 H 3.483214 4.925867 4.307179 2.598898 2.360056 16 H 3.978360 4.360165 3.657856 2.346946 3.059026 11 12 13 14 15 11 C 0.000000 12 H 1.123149 0.000000 13 H 1.122325 1.800569 0.000000 14 C 1.518421 2.156526 2.166145 0.000000 15 H 2.166172 2.878195 2.260661 1.122319 0.000000 16 H 2.156549 2.232052 2.879584 1.123147 1.800597 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 -1.409662 0.091832 -0.297996 2 6 0 -0.666803 1.292191 0.157259 3 6 0 0.670956 1.290192 0.156860 4 6 0 1.409790 0.087384 -0.298458 5 1 0 -2.468928 0.124279 0.069887 6 1 0 -1.449718 0.104908 -1.422342 7 1 0 -1.259153 2.161825 0.472220 8 1 0 1.266128 2.158002 0.471495 9 1 0 2.469486 0.116721 0.068402 10 1 0 1.448774 0.099606 -1.422827 11 6 0 -0.761027 -1.200409 0.166451 12 1 0 -1.118822 -1.420474 1.208092 13 1 0 -1.132764 -2.036168 -0.483881 14 6 0 0.757393 -1.202376 0.167488 15 1 0 1.127892 -2.040329 -0.480714 16 1 0 1.113229 -1.421253 1.210049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779449 4.6606227 2.6080398 ********************************************************************** 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 -- -1.42115 -1.15812 -1.15421 -0.88321 -0.83654 Alpha occ. eigenvalues -- -0.64854 -0.62433 -0.60062 -0.53231 -0.50163 Alpha occ. eigenvalues -- -0.50146 -0.47880 -0.47295 -0.42286 -0.42033 Alpha occ. eigenvalues -- -0.39664 -0.35150 Alpha virt. eigenvalues -- 0.04864 0.13672 0.14325 0.14437 0.15821 Alpha virt. eigenvalues -- 0.15986 0.16473 0.16615 0.17326 0.17801 Alpha virt. eigenvalues -- 0.18071 0.18462 0.18971 0.19433 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129229 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129238 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.917548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913175 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876139 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876129 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917538 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913174 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149814 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.924645 0.000000 0.000000 0.000000 14 C 0.000000 4.149817 0.000000 0.000000 15 H 0.000000 0.000000 0.924623 0.000000 16 H 0.000000 0.000000 0.000000 0.922325 Mulliken charges: 1 1 C -0.129229 2 C -0.167134 3 C -0.167144 4 C -0.129238 5 H 0.082452 6 H 0.086825 7 H 0.123861 8 H 0.123871 9 H 0.082462 10 H 0.086826 11 C -0.149814 12 H 0.077671 13 H 0.075355 14 C -0.149817 15 H 0.075377 16 H 0.077675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040048 2 C -0.043273 3 C -0.043273 4 C 0.040050 11 C 0.003213 14 C 0.003236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.2124 Z= -0.1187 Tot= 0.2433 N-N= 1.451902381346D+02 E-N=-2.459507996557D+02 KE=-2.164125682081D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C6H10|JRH111|31-Oct-2013|0 ||# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity||jhootonM odRedTSopt_AM1||0,1|C,-0.0200205645,1.4125535864,-0.2398326262|C,1.196 2538729,0.7855806196,0.3324771254|C,1.3264333527,-0.5458262697,0.32914 88462|C,0.2540727121,-1.3935389431,-0.2464934213|H,-0.1293040116,2.465 4186372,0.1316087338|H,0.1014214036,1.4671501363,-1.3570611959|H,1.967 2528261,1.4565361707,0.7346240914|H,2.2129391937,-1.0567601039,0.72836 43087|H,0.3510832469,-2.4495653505,0.1192936596|H,0.3824771777,-1.4176 796363,-1.3639922041|C,-1.281825609,0.6348234139,0.0907894179|H,-1.639 2217214,0.9568257652,1.1057007868|H,-2.0809572611,0.9305741252,-0.6396 437903|C,-1.1339162898,-0.8763751418,0.0885254862|H,-1.8621293431,-1.3 194702519,-0.6415240982|H,-1.4197497854,-1.2644080472,1.1030149102||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0109962|RMSD=3.900e-009|RMSF=1. 462e-005|Dipole=-0.0780802,-0.0074355,-0.0548619|PG=C01 [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 17:01:13 2013. 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.chk" ---------------------- jhootonModRedTSopt_AM1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0200205645,1.4125535864,-0.2398326262 C,0,1.1962538729,0.7855806196,0.3324771254 C,0,1.3264333527,-0.5458262697,0.3291488462 C,0,0.2540727121,-1.3935389431,-0.2464934213 H,0,-0.1293040116,2.4654186372,0.1316087338 H,0,0.1014214036,1.4671501363,-1.3570611959 H,0,1.9672528261,1.4565361707,0.7346240914 H,0,2.2129391937,-1.0567601039,0.7283643087 H,0,0.3510832469,-2.4495653505,0.1192936596 H,0,0.3824771777,-1.4176796363,-1.3639922041 C,0,-1.281825609,0.6348234139,0.0907894179 H,0,-1.6392217214,0.9568257652,1.1057007868 H,0,-2.0809572611,0.9305741252,-0.6396437903 C,0,-1.1339162898,-0.8763751418,0.0885254862 H,0,-1.8621293431,-1.3194702519,-0.6415240982 H,0,-1.4197497854,-1.2644080472,1.1030149102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4832 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1218 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1251 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3378 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4832 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1218 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1251 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.5186 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1231 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1223 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5184 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1223 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1231 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.4174 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.3696 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.3863 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 107.083 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 109.1244 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 109.3117 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9695 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.302 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.7234 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.9624 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.7261 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.3066 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.4236 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.3746 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 112.3677 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 107.0857 calculate D2E/DX2 analytically ! ! A17 A(9,4,14) 109.1287 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 109.3131 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.3182 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.3587 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 115.3674 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.6173 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.5225 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.3083 calculate D2E/DX2 analytically ! ! A25 A(4,14,11) 115.359 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 108.3658 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 108.3132 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.3107 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.5243 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.6202 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 161.5478 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -19.2514 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -81.4587 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 97.7421 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 39.4479 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,7) -141.3513 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 84.3616 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -160.3442 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -37.4627 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) -38.4689 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) 76.8253 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) -160.2931 calculate D2E/DX2 analytically ! ! D13 D(6,1,11,12) -155.2746 calculate D2E/DX2 analytically ! ! D14 D(6,1,11,13) -39.9804 calculate D2E/DX2 analytically ! ! D15 D(6,1,11,14) 82.9012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0196 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 179.1585 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -179.1754 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0027 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -161.5658 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 81.4311 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -39.4689 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) 19.2123 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -97.7907 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,14) 141.3093 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,11) 37.6141 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 160.4984 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -84.203 calculate D2E/DX2 analytically ! ! D29 D(9,4,14,11) 160.4429 calculate D2E/DX2 analytically ! ! D30 D(9,4,14,15) -76.6728 calculate D2E/DX2 analytically ! ! D31 D(9,4,14,16) 38.6258 calculate D2E/DX2 analytically ! ! D32 D(10,4,14,11) -82.7449 calculate D2E/DX2 analytically ! ! D33 D(10,4,14,15) 40.1393 calculate D2E/DX2 analytically ! ! D34 D(10,4,14,16) 155.438 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,4) -0.1051 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -122.4859 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 121.5984 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,4) -121.8195 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.7997 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.116 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,4) 122.2706 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.1102 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -116.0259 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 -0.020021 1.412554 -0.239833 2 6 0 1.196254 0.785581 0.332477 3 6 0 1.326433 -0.545826 0.329149 4 6 0 0.254073 -1.393539 -0.246493 5 1 0 -0.129304 2.465419 0.131609 6 1 0 0.101421 1.467150 -1.357061 7 1 0 1.967253 1.456536 0.734624 8 1 0 2.212939 -1.056760 0.728364 9 1 0 0.351083 -2.449565 0.119294 10 1 0 0.382477 -1.417680 -1.363992 11 6 0 -1.281826 0.634823 0.090789 12 1 0 -1.639222 0.956826 1.105701 13 1 0 -2.080957 0.930574 -0.639644 14 6 0 -1.133916 -0.876375 0.088525 15 1 0 -1.862129 -1.319470 -0.641524 16 1 0 -1.419750 -1.264408 1.103015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483225 0.000000 3 C 2.443753 1.337760 0.000000 4 C 2.819455 2.443660 1.483219 0.000000 5 H 1.121801 2.149257 3.350491 3.896343 0.000000 6 H 1.125135 2.125496 2.897591 3.072492 1.807184 7 H 2.213765 1.098336 2.141148 3.467060 2.403544 8 H 3.467135 2.141167 1.098326 2.213803 4.271764 9 H 3.896492 3.350512 2.149318 1.121786 4.938420 10 H 3.071801 2.897343 2.125537 1.125111 4.192516 11 C 1.518660 2.494397 2.872936 2.566515 2.163574 12 H 2.154057 2.943998 3.414104 3.307145 2.346180 13 H 2.153976 3.421426 3.837789 3.317896 2.599909 14 C 2.566667 2.872508 2.494090 1.518621 3.489798 15 H 3.319439 3.838440 3.421646 2.154030 4.233887 16 H 3.305844 3.411694 2.942236 2.153957 4.064540 6 7 8 9 10 6 H 0.000000 7 H 2.802960 0.000000 8 H 3.895848 2.525284 0.000000 9 H 4.193163 4.271799 2.403618 0.000000 10 H 2.898497 3.895744 2.803357 1.807183 0.000000 11 C 2.168504 3.412660 3.934633 3.490080 3.016465 12 H 3.058671 3.659791 4.363033 4.066671 3.978056 13 H 2.359105 4.307349 4.925291 4.232747 3.479581 14 C 3.017928 3.934103 3.412239 2.163584 2.168471 15 H 3.483214 4.925867 4.307179 2.598898 2.360056 16 H 3.978360 4.360165 3.657856 2.346946 3.059026 11 12 13 14 15 11 C 0.000000 12 H 1.123149 0.000000 13 H 1.122325 1.800569 0.000000 14 C 1.518421 2.156526 2.166145 0.000000 15 H 2.166172 2.878195 2.260661 1.122319 0.000000 16 H 2.156549 2.232052 2.879584 1.123147 1.800597 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 -1.409662 0.091832 -0.297996 2 6 0 -0.666803 1.292191 0.157259 3 6 0 0.670956 1.290192 0.156860 4 6 0 1.409790 0.087384 -0.298458 5 1 0 -2.468928 0.124279 0.069887 6 1 0 -1.449718 0.104908 -1.422342 7 1 0 -1.259153 2.161825 0.472220 8 1 0 1.266128 2.158002 0.471495 9 1 0 2.469486 0.116721 0.068402 10 1 0 1.448774 0.099606 -1.422827 11 6 0 -0.761027 -1.200409 0.166451 12 1 0 -1.118822 -1.420474 1.208092 13 1 0 -1.132764 -2.036168 -0.483881 14 6 0 0.757393 -1.202376 0.167488 15 1 0 1.127892 -2.040329 -0.480714 16 1 0 1.113229 -1.421253 1.210049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779449 4.6606227 2.6080398 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1902381346 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\GuessedTS\ModRedund\jhootonModRedTSopt_AM1.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) = -0.109961517799E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-09 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.83D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 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 -- -1.42115 -1.15812 -1.15421 -0.88321 -0.83654 Alpha occ. eigenvalues -- -0.64854 -0.62433 -0.60062 -0.53231 -0.50163 Alpha occ. eigenvalues -- -0.50146 -0.47880 -0.47295 -0.42286 -0.42033 Alpha occ. eigenvalues -- -0.39664 -0.35150 Alpha virt. eigenvalues -- 0.04864 0.13672 0.14325 0.14437 0.15821 Alpha virt. eigenvalues -- 0.15986 0.16473 0.16615 0.17326 0.17801 Alpha virt. eigenvalues -- 0.18071 0.18462 0.18971 0.19433 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129229 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129238 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.917548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913175 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876139 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876129 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917538 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913174 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149814 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922329 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 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 0.924645 0.000000 0.000000 0.000000 14 C 0.000000 4.149817 0.000000 0.000000 15 H 0.000000 0.000000 0.924623 0.000000 16 H 0.000000 0.000000 0.000000 0.922325 Mulliken charges: 1 1 C -0.129229 2 C -0.167134 3 C -0.167144 4 C -0.129238 5 H 0.082452 6 H 0.086825 7 H 0.123861 8 H 0.123871 9 H 0.082462 10 H 0.086826 11 C -0.149814 12 H 0.077671 13 H 0.075355 14 C -0.149817 15 H 0.075377 16 H 0.077675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040048 2 C -0.043273 3 C -0.043273 4 C 0.040050 11 C 0.003213 14 C 0.003236 APT charges: 1 1 C -0.015346 2 C -0.128685 3 C -0.128739 4 C -0.015343 5 H 0.024709 6 H 0.020189 7 H 0.097028 8 H 0.097047 9 H 0.024723 10 H 0.020199 11 C -0.023130 12 H 0.014298 13 H 0.010932 14 C -0.023147 15 H 0.010969 16 H 0.014298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029553 2 C -0.031657 3 C -0.031691 4 C 0.029579 11 C 0.002100 14 C 0.002119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.2124 Z= -0.1187 Tot= 0.2433 N-N= 1.451902381346D+02 E-N=-2.459507996570D+02 KE=-2.164125682063D+01 Exact polarizability: 63.524 -0.030 44.294 -0.001 3.803 36.652 Approx polarizability: 43.800 -0.025 27.366 -0.002 2.665 24.155 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 --- -52.6225 -4.8214 -3.5450 -3.0324 -0.0026 0.0160 Low frequencies --- 0.1893 152.2198 380.7794 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8250073 0.3966413 2.1357410 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 -- -52.6208 152.2197 380.7794 Red. masses -- 1.5939 1.7332 1.9378 Frc consts -- 0.0026 0.0237 0.1655 IR Inten -- 0.0565 0.0170 0.3328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.08 0.00 0.13 0.04 0.00 -0.03 2 6 0.02 0.00 0.04 0.00 0.02 -0.08 0.00 -0.06 0.18 3 6 0.02 0.00 -0.04 0.00 0.02 -0.08 0.00 0.06 -0.18 4 6 -0.02 -0.02 -0.06 0.08 0.00 0.13 0.04 0.00 0.03 5 1 0.02 0.00 0.17 0.01 0.01 0.41 -0.06 -0.02 -0.31 6 1 -0.15 0.11 0.06 -0.39 0.01 0.14 0.34 0.09 -0.04 7 1 0.04 0.00 0.08 0.03 0.10 -0.22 -0.01 -0.16 0.45 8 1 0.04 0.00 -0.08 -0.03 0.10 -0.22 -0.01 0.16 -0.45 9 1 0.02 0.00 -0.17 -0.01 0.01 0.41 -0.06 0.02 0.31 10 1 -0.15 -0.11 -0.06 0.39 0.01 0.14 0.34 -0.09 0.04 11 6 0.00 -0.04 -0.14 0.00 -0.02 -0.06 -0.05 -0.02 0.00 12 1 -0.16 -0.33 -0.25 0.02 -0.18 -0.08 -0.06 0.01 0.00 13 1 0.17 0.09 -0.40 0.02 0.05 -0.16 -0.05 -0.02 0.01 14 6 0.00 0.04 0.14 0.00 -0.02 -0.06 -0.05 0.02 0.00 15 1 0.17 -0.09 0.40 -0.02 0.05 -0.16 -0.05 0.02 -0.01 16 1 -0.16 0.33 0.25 -0.02 -0.18 -0.08 -0.06 -0.01 0.00 4 5 6 A A A Frequencies -- 485.3242 549.6401 727.7874 Red. masses -- 2.6417 4.5179 1.6298 Frc consts -- 0.3666 0.8042 0.5086 IR Inten -- 2.8770 0.0079 0.2582 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 0.07 0.04 -0.14 0.03 0.05 0.01 0.09 2 6 0.00 0.14 -0.01 0.17 -0.14 -0.09 -0.06 0.10 -0.01 3 6 0.00 0.14 -0.01 0.17 0.14 0.09 -0.06 -0.10 0.01 4 6 -0.18 -0.01 0.07 0.04 0.14 -0.03 0.04 -0.01 -0.09 5 1 0.13 -0.02 -0.10 0.05 0.14 0.04 -0.06 0.00 -0.25 6 1 0.37 -0.01 0.05 0.03 -0.26 0.03 0.43 -0.07 0.05 7 1 -0.09 0.18 -0.30 0.05 -0.17 -0.20 0.00 0.21 -0.22 8 1 0.09 0.18 -0.30 0.06 0.17 0.20 0.00 -0.21 0.22 9 1 -0.13 -0.02 -0.10 0.05 -0.14 -0.04 -0.06 0.00 0.25 10 1 -0.37 -0.01 0.05 0.04 0.26 -0.03 0.43 0.07 -0.05 11 6 0.01 -0.12 0.00 -0.20 -0.20 0.06 -0.02 -0.04 0.06 12 1 -0.07 -0.30 -0.08 -0.17 -0.29 0.04 -0.02 -0.30 -0.01 13 1 -0.01 0.02 -0.19 -0.12 -0.22 0.05 0.00 0.10 -0.15 14 6 -0.01 -0.12 0.00 -0.20 0.20 -0.06 -0.02 0.04 -0.06 15 1 0.01 0.02 -0.19 -0.12 0.22 -0.05 0.00 -0.10 0.15 16 1 0.07 -0.30 -0.08 -0.17 0.29 -0.04 -0.02 0.30 0.01 7 8 9 A A A Frequencies -- 769.2976 787.0212 957.6375 Red. masses -- 1.3230 1.1952 1.3544 Frc consts -- 0.4613 0.4362 0.7318 IR Inten -- 13.1767 27.9810 0.3322 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.02 -0.02 -0.01 0.01 -0.02 0.01 -0.01 2 6 0.00 0.06 -0.01 0.00 -0.03 0.07 0.01 0.02 -0.10 3 6 0.00 0.06 -0.01 0.00 -0.03 0.07 0.01 -0.02 0.10 4 6 -0.07 -0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.01 0.01 5 1 0.16 -0.03 0.28 -0.04 -0.06 -0.06 -0.03 0.10 -0.05 6 1 -0.23 0.02 0.01 0.06 0.15 0.01 0.01 -0.23 -0.01 7 1 -0.06 -0.08 0.24 0.00 0.19 -0.52 0.01 -0.21 0.54 8 1 0.06 -0.08 0.24 0.00 0.19 -0.52 0.01 0.21 -0.54 9 1 -0.16 -0.03 0.28 0.04 -0.06 -0.06 -0.03 -0.10 0.05 10 1 0.23 0.02 0.01 -0.07 0.15 0.01 0.01 0.23 0.01 11 6 0.02 -0.05 -0.05 0.00 0.00 -0.05 0.01 0.03 0.05 12 1 0.17 0.28 0.09 0.15 0.24 0.07 0.01 -0.20 -0.01 13 1 -0.20 -0.18 0.27 -0.14 -0.11 0.19 0.03 0.16 -0.14 14 6 -0.02 -0.05 -0.05 0.00 0.00 -0.05 0.01 -0.03 -0.05 15 1 0.20 -0.18 0.27 0.13 -0.11 0.19 0.03 -0.16 0.14 16 1 -0.16 0.28 0.09 -0.15 0.24 0.07 0.01 0.20 0.01 10 11 12 A A A Frequencies -- 965.7648 983.1818 1048.8698 Red. masses -- 1.7170 2.4246 2.2256 Frc consts -- 0.9435 1.3809 1.4426 IR Inten -- 5.9530 0.2160 2.9299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.08 0.14 0.00 -0.02 0.05 -0.08 0.09 2 6 -0.01 0.04 -0.06 -0.08 0.15 -0.02 -0.01 -0.02 -0.05 3 6 0.01 0.04 -0.06 -0.08 -0.15 0.02 0.01 -0.01 -0.05 4 6 0.10 0.03 0.08 0.14 0.00 0.02 -0.04 -0.07 0.09 5 1 -0.21 0.11 -0.30 0.23 -0.07 0.30 -0.01 -0.45 -0.05 6 1 0.30 -0.05 0.04 -0.15 0.06 0.01 0.24 -0.08 0.07 7 1 0.10 0.00 0.27 -0.04 0.02 0.36 -0.09 -0.14 0.12 8 1 -0.10 0.00 0.27 -0.04 -0.02 -0.36 0.05 -0.12 0.13 9 1 0.21 0.11 -0.30 0.23 0.07 -0.30 0.02 -0.44 -0.08 10 1 -0.30 -0.04 0.04 -0.15 -0.06 -0.01 -0.25 -0.07 0.06 11 6 -0.05 -0.07 -0.04 -0.06 -0.10 -0.04 0.13 0.14 -0.06 12 1 0.20 0.02 0.07 -0.09 0.12 0.01 0.33 0.05 0.02 13 1 -0.28 -0.08 0.13 -0.09 -0.25 0.19 0.04 0.14 -0.04 14 6 0.05 -0.07 -0.04 -0.06 0.11 0.04 -0.13 0.13 -0.06 15 1 0.28 -0.08 0.13 -0.09 0.25 -0.19 -0.07 0.11 -0.02 16 1 -0.20 0.02 0.07 -0.08 -0.12 -0.01 -0.34 0.06 0.02 13 14 15 A A A Frequencies -- 1049.1855 1116.4315 1124.4350 Red. masses -- 1.6923 1.5375 1.7123 Frc consts -- 1.0976 1.1291 1.2756 IR Inten -- 0.5791 0.2851 1.4593 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.00 -0.08 -0.03 -0.03 0.00 -0.02 0.11 2 6 -0.04 -0.06 0.02 -0.04 0.11 0.02 0.02 -0.02 -0.10 3 6 -0.04 0.06 -0.02 0.04 0.11 0.02 0.02 0.02 0.10 4 6 0.12 0.01 0.00 0.08 -0.03 -0.03 0.00 0.02 -0.11 5 1 0.17 0.00 0.21 -0.12 -0.49 -0.10 -0.08 -0.30 -0.12 6 1 -0.10 -0.03 0.01 -0.10 0.23 -0.02 0.25 0.34 0.08 7 1 -0.32 -0.18 -0.16 -0.14 0.02 0.04 -0.14 -0.20 0.10 8 1 -0.33 0.19 0.15 0.15 0.02 0.05 -0.14 0.20 -0.10 9 1 0.17 0.04 -0.21 0.12 -0.49 -0.10 -0.08 0.29 0.12 10 1 -0.08 0.04 -0.01 0.09 0.24 -0.02 0.25 -0.33 -0.08 11 6 -0.03 0.09 0.04 0.01 -0.04 0.02 -0.01 0.02 -0.09 12 1 -0.13 -0.08 -0.03 -0.16 0.00 -0.03 0.05 0.22 0.00 13 1 -0.24 0.32 -0.18 0.24 -0.18 0.05 -0.24 0.02 0.06 14 6 -0.02 -0.10 -0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.09 15 1 -0.24 -0.33 0.18 -0.24 -0.18 0.06 -0.24 -0.02 -0.06 16 1 -0.10 0.08 0.03 0.16 0.01 -0.03 0.05 -0.22 0.00 16 17 18 A A A Frequencies -- 1161.8396 1178.4626 1199.0355 Red. masses -- 1.2865 1.1802 1.1971 Frc consts -- 1.0232 0.9657 1.0140 IR Inten -- 0.9259 1.0212 0.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.01 0.01 0.06 0.00 -0.02 0.01 2 6 0.02 -0.07 -0.06 -0.02 -0.01 0.00 0.01 0.01 -0.01 3 6 -0.02 -0.07 -0.06 -0.02 0.01 0.00 0.01 -0.01 0.01 4 6 -0.04 0.04 0.02 0.01 -0.01 -0.06 0.00 0.02 -0.01 5 1 0.04 -0.18 0.04 0.00 0.41 -0.01 -0.01 -0.29 0.01 6 1 0.07 0.54 0.02 0.12 -0.29 0.05 -0.02 0.15 0.01 7 1 0.32 0.08 0.11 -0.18 -0.10 -0.03 0.04 0.01 0.02 8 1 -0.32 0.08 0.11 -0.17 0.10 0.03 0.05 -0.01 -0.02 9 1 -0.04 -0.19 0.04 0.00 -0.41 0.01 -0.01 0.29 -0.01 10 1 -0.07 0.54 0.02 0.12 0.29 -0.05 -0.02 -0.15 -0.01 11 6 0.00 -0.02 0.03 0.01 0.02 -0.05 -0.01 0.04 0.08 12 1 -0.13 0.06 0.00 -0.20 0.27 -0.06 -0.47 0.11 -0.07 13 1 -0.08 0.06 -0.03 0.19 -0.14 0.06 0.37 -0.07 -0.02 14 6 0.00 -0.02 0.03 0.01 -0.02 0.05 -0.01 -0.04 -0.08 15 1 0.08 0.06 -0.03 0.19 0.14 -0.06 0.37 0.07 0.02 16 1 0.13 0.06 0.00 -0.20 -0.27 0.06 -0.47 -0.11 0.07 19 20 21 A A A Frequencies -- 1207.5114 1213.3950 1219.7571 Red. masses -- 1.0874 1.1755 1.2014 Frc consts -- 0.9342 1.0197 1.0531 IR Inten -- 0.4123 1.0836 0.6929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.01 0.06 0.00 0.06 -0.01 2 6 0.01 0.00 0.00 0.01 -0.02 -0.03 -0.01 -0.01 -0.02 3 6 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.02 4 6 0.00 0.00 0.02 -0.01 -0.01 0.06 0.00 -0.06 0.01 5 1 0.01 0.11 0.01 -0.01 0.25 -0.02 0.01 0.28 0.01 6 1 0.07 -0.18 0.01 0.12 0.22 0.05 0.01 0.47 0.00 7 1 0.38 0.23 0.08 -0.34 -0.27 -0.02 -0.28 -0.19 -0.04 8 1 -0.37 0.23 0.08 0.35 -0.27 -0.02 -0.28 0.19 0.04 9 1 -0.01 0.11 0.01 0.01 0.26 -0.02 0.01 -0.28 -0.01 10 1 -0.07 -0.18 0.01 -0.12 0.22 0.05 0.00 -0.46 0.01 11 6 0.04 0.00 -0.04 -0.03 0.01 -0.03 0.01 -0.04 0.05 12 1 -0.12 0.14 -0.05 -0.21 0.20 -0.05 0.10 -0.13 0.05 13 1 0.38 -0.25 0.08 0.24 -0.16 0.04 0.21 -0.10 0.02 14 6 -0.04 0.00 -0.04 0.03 0.01 -0.03 0.01 0.04 -0.05 15 1 -0.38 -0.25 0.08 -0.24 -0.16 0.04 0.20 0.09 -0.02 16 1 0.11 0.14 -0.05 0.20 0.20 -0.05 0.10 0.14 -0.05 22 23 24 A A A Frequencies -- 1291.7366 1356.5920 1388.5353 Red. masses -- 1.0636 1.3308 1.1081 Frc consts -- 1.0457 1.4429 1.2587 IR Inten -- 0.0187 0.0965 0.7939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.08 0.00 -0.03 0.01 -0.03 2 6 0.01 0.00 0.00 -0.06 -0.05 -0.03 0.00 -0.01 0.00 3 6 -0.01 0.00 0.00 -0.06 0.05 0.03 0.00 0.01 0.00 4 6 0.01 0.00 -0.03 0.01 0.08 0.00 -0.03 -0.01 0.03 5 1 0.02 0.21 0.02 0.06 0.35 0.10 0.13 -0.10 0.40 6 1 0.01 0.27 -0.02 0.10 0.29 0.00 0.40 -0.06 -0.03 7 1 0.00 -0.01 0.00 0.38 0.21 0.09 0.02 0.00 0.00 8 1 0.00 -0.01 0.00 0.38 -0.21 -0.09 0.02 0.00 0.00 9 1 -0.02 0.21 0.02 0.06 -0.35 -0.10 0.13 0.10 -0.40 10 1 -0.01 0.27 -0.02 0.10 -0.29 0.00 0.40 0.06 0.02 11 6 0.03 0.00 0.02 0.02 0.00 0.01 -0.05 0.01 0.00 12 1 0.42 -0.34 0.08 -0.11 0.11 -0.01 0.22 0.11 0.10 13 1 0.22 -0.15 0.10 -0.10 0.13 -0.09 0.22 0.02 -0.16 14 6 -0.03 0.00 0.02 0.02 0.00 -0.01 -0.05 -0.01 0.00 15 1 -0.22 -0.15 0.10 -0.11 -0.13 0.09 0.22 -0.02 0.16 16 1 -0.42 -0.34 0.08 -0.11 -0.11 0.01 0.22 -0.11 -0.10 25 26 27 A A A Frequencies -- 1391.8860 1395.7461 1397.1010 Red. masses -- 1.1996 1.1288 3.5149 Frc consts -- 1.3693 1.2956 4.0422 IR Inten -- 0.1062 0.0165 0.3254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.03 -0.03 0.02 -0.02 -0.05 0.13 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.01 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 -0.01 4 6 0.06 0.06 -0.03 -0.03 -0.02 0.02 0.05 0.12 -0.01 5 1 0.13 -0.12 0.45 0.06 -0.01 0.23 -0.09 0.18 -0.17 6 1 0.46 -0.09 -0.03 0.25 0.00 -0.02 -0.09 0.01 0.00 7 1 -0.08 -0.06 -0.04 0.01 -0.01 0.00 -0.18 -0.12 -0.08 8 1 0.08 -0.06 -0.04 0.01 0.01 0.00 0.18 -0.12 -0.08 9 1 -0.13 -0.11 0.44 0.06 0.01 -0.23 0.09 0.18 -0.18 10 1 -0.46 -0.08 -0.03 0.25 0.00 0.02 0.10 0.00 0.00 11 6 0.02 -0.01 0.00 0.04 0.04 -0.01 0.27 -0.15 0.05 12 1 -0.08 -0.09 -0.05 -0.22 -0.34 -0.16 0.04 0.35 0.07 13 1 -0.05 -0.07 0.11 -0.19 -0.17 0.35 0.03 0.21 -0.27 14 6 -0.02 -0.01 0.00 0.04 -0.04 0.01 -0.26 -0.15 0.05 15 1 0.05 -0.07 0.11 -0.19 0.16 -0.35 -0.03 0.21 -0.28 16 1 0.08 -0.09 -0.05 -0.22 0.34 0.16 -0.04 0.36 0.08 28 29 30 A A A Frequencies -- 1409.6919 1422.9816 1441.4123 Red. masses -- 1.2437 2.0928 1.9973 Frc consts -- 1.4562 2.4968 2.4450 IR Inten -- 0.7413 0.1437 0.7579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.05 -0.10 0.02 0.05 0.16 0.02 2 6 -0.01 0.03 0.01 -0.01 0.01 0.00 0.01 -0.06 -0.02 3 6 0.01 0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.02 4 6 0.03 -0.06 -0.02 0.05 0.10 -0.02 -0.05 0.16 0.02 5 1 0.06 0.05 0.19 0.00 0.09 -0.11 -0.01 -0.37 -0.08 6 1 0.17 0.05 -0.02 -0.12 0.09 0.01 -0.11 -0.24 0.02 7 1 0.04 0.06 0.03 0.09 0.07 0.03 -0.09 -0.11 -0.06 8 1 -0.04 0.06 0.03 0.09 -0.07 -0.03 0.09 -0.11 -0.06 9 1 -0.06 0.05 0.19 0.00 -0.09 0.11 0.01 -0.37 -0.08 10 1 -0.17 0.05 -0.02 -0.12 -0.09 -0.01 0.11 -0.24 0.02 11 6 -0.06 -0.03 0.02 -0.09 0.16 -0.05 -0.10 -0.03 0.00 12 1 0.24 0.33 0.17 0.32 -0.33 0.01 0.27 0.03 0.12 13 1 0.19 0.19 -0.37 0.31 -0.24 0.19 0.33 -0.13 -0.07 14 6 0.06 -0.03 0.02 -0.09 -0.16 0.05 0.10 -0.03 0.00 15 1 -0.19 0.19 -0.38 0.31 0.24 -0.19 -0.33 -0.13 -0.07 16 1 -0.24 0.33 0.17 0.32 0.32 -0.01 -0.27 0.03 0.12 31 32 33 A A A Frequencies -- 1470.3595 1867.4215 2992.8917 Red. masses -- 3.7287 9.1615 1.0842 Frc consts -- 4.7495 18.8235 5.7218 IR Inten -- 0.3198 0.3482 0.0291 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.22 0.05 -0.06 -0.04 -0.02 -0.02 0.00 0.03 2 6 -0.12 -0.20 -0.07 0.60 0.08 0.03 0.00 0.00 0.00 3 6 -0.12 0.20 0.07 -0.60 0.08 0.03 0.00 0.00 0.00 4 6 0.10 -0.22 -0.05 0.06 -0.04 -0.02 -0.01 0.00 -0.03 5 1 0.01 -0.24 -0.12 -0.04 -0.18 -0.09 0.20 -0.01 -0.06 6 1 -0.13 -0.17 0.03 0.00 -0.06 0.01 -0.02 0.00 -0.34 7 1 0.38 0.14 0.05 0.10 -0.25 -0.09 -0.01 0.01 0.00 8 1 0.38 -0.14 -0.05 -0.10 -0.25 -0.09 -0.01 -0.01 0.00 9 1 0.01 0.24 0.12 0.04 -0.18 -0.09 0.20 0.00 0.06 10 1 -0.13 0.17 -0.03 0.00 -0.06 0.01 -0.02 0.00 0.34 11 6 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.05 12 1 0.10 -0.08 0.02 -0.02 0.01 0.00 -0.14 -0.10 0.40 13 1 0.17 -0.18 0.11 -0.03 0.02 -0.02 0.13 0.29 0.21 14 6 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.05 15 1 0.17 0.17 -0.11 0.03 0.02 -0.02 0.13 -0.29 -0.21 16 1 0.10 0.08 -0.02 0.01 0.01 0.00 -0.14 0.10 -0.40 34 35 36 A A A Frequencies -- 3001.6500 3013.5409 3028.6085 Red. masses -- 1.0864 1.0919 1.0975 Frc consts -- 5.7669 5.8426 5.9309 IR Inten -- 0.7400 0.1198 1.4600 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 -0.01 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.01 0.00 0.02 5 1 -0.33 0.01 0.09 -0.32 0.01 0.09 0.17 -0.01 -0.05 6 1 0.03 0.00 0.54 0.03 -0.01 0.47 -0.02 0.01 -0.22 7 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 8 1 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 9 1 0.33 0.01 0.09 -0.32 -0.01 -0.09 -0.17 -0.01 -0.05 10 1 -0.03 0.00 0.54 0.03 0.01 -0.47 0.02 0.01 -0.22 11 6 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.02 0.05 12 1 0.08 0.05 -0.21 -0.09 -0.07 0.25 0.16 0.11 -0.42 13 1 -0.06 -0.12 -0.09 0.10 0.23 0.16 -0.16 -0.34 -0.24 14 6 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.02 0.06 15 1 0.06 -0.13 -0.09 0.10 -0.23 -0.16 0.16 -0.34 -0.24 16 1 -0.08 0.05 -0.22 -0.09 0.06 -0.25 -0.15 0.11 -0.42 37 38 39 A A A Frequencies -- 3085.0908 3085.1854 3086.1953 Red. masses -- 1.0487 1.0487 1.0493 Frc consts -- 5.8810 5.8810 5.8883 IR Inten -- 1.4230 0.7432 0.2811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.03 0.00 0.01 5 1 0.64 -0.02 -0.24 -0.08 0.00 0.03 -0.34 0.01 0.13 6 1 -0.01 0.00 0.44 0.00 0.00 -0.04 0.00 0.00 -0.29 7 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.15 0.00 0.05 0.61 0.02 0.23 0.34 0.01 0.13 10 1 0.00 0.00 -0.11 -0.01 0.00 -0.41 0.00 0.00 -0.28 11 6 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 12 1 0.10 0.06 -0.33 -0.03 -0.02 0.11 0.12 0.07 -0.38 13 1 0.13 0.31 0.25 -0.04 -0.10 -0.08 0.13 0.30 0.25 14 6 0.00 0.00 0.00 -0.02 0.03 -0.01 0.01 -0.03 0.01 15 1 0.01 -0.03 -0.02 0.14 -0.34 -0.28 -0.11 0.25 0.21 16 1 0.01 -0.01 0.03 0.11 -0.06 0.37 -0.10 0.06 -0.32 40 41 42 A A A Frequencies -- 3086.7897 3189.2891 3202.0251 Red. masses -- 1.0523 1.0750 1.0867 Frc consts -- 5.9076 6.4422 6.5644 IR Inten -- 0.3278 28.9730 14.0482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.03 -0.05 -0.02 3 6 0.00 0.00 0.00 0.03 0.04 0.02 -0.03 -0.05 -0.02 4 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.24 -0.01 -0.09 -0.01 0.00 0.00 -0.02 0.00 0.01 6 1 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 0.01 7 1 0.00 0.00 0.00 -0.38 0.56 0.20 -0.38 0.55 0.20 8 1 0.00 0.00 0.00 -0.38 -0.55 -0.20 0.39 0.56 0.20 9 1 0.29 0.01 0.11 -0.01 0.00 0.00 0.02 0.00 0.01 10 1 0.00 0.00 -0.25 0.00 0.00 -0.02 0.00 0.00 0.01 11 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 -0.07 0.38 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 -0.30 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.14 0.33 0.27 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.07 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 385.79787 387.23177 691.99144 X 0.99996 -0.00923 0.00001 Y 0.00923 0.99995 0.00352 Z -0.00004 -0.00352 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22451 0.22367 0.12517 Rotational constants (GHZ): 4.67794 4.66062 2.60804 1 imaginary frequencies ignored. Zero-point vibrational energy 388082.4 (Joules/Mol) 92.75391 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.01 547.86 698.27 790.81 1047.12 (Kelvin) 1106.85 1132.35 1377.83 1389.52 1414.58 1509.09 1509.54 1606.29 1617.81 1671.63 1695.54 1725.14 1737.34 1745.80 1754.96 1858.52 1951.83 1997.79 2002.61 2008.16 2010.11 2028.23 2047.35 2073.87 2115.52 2686.80 4306.10 4318.70 4335.81 4357.49 4438.75 4438.89 4440.34 4441.20 4588.67 4606.99 Zero-point correction= 0.147813 (Hartree/Particle) Thermal correction to Energy= 0.152722 Thermal correction to Enthalpy= 0.153666 Thermal correction to Gibbs Free Energy= 0.119484 Sum of electronic and zero-point Energies= 0.136817 Sum of electronic and thermal Energies= 0.141726 Sum of electronic and thermal Enthalpies= 0.142670 Sum of electronic and thermal Free Energies= 0.108488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.835 18.714 71.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.139 Vibrational 94.057 12.752 6.675 Vibration 1 0.619 1.900 2.644 Vibration 2 0.751 1.511 1.036 Vibration 3 0.841 1.283 0.696 Vibration 4 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.110005D-54 -54.958586 -126.546822 Total V=0 0.107256D+14 13.030423 30.003659 Vib (Bot) 0.327005D-67 -67.485446 -155.390982 Vib (Bot) 1 0.133122D+01 0.124251 0.286097 Vib (Bot) 2 0.474571D+00 -0.323698 -0.745343 Vib (Bot) 3 0.343031D+00 -0.464667 -1.069935 Vib (Bot) 4 0.285617D+00 -0.544215 -1.253102 Vib (V=0) 0.318833D+01 0.503564 1.159499 Vib (V=0) 1 0.192202D+01 0.283759 0.653379 Vib (V=0) 2 0.118936D+01 0.075314 0.173416 Vib (V=0) 3 0.110636D+01 0.043896 0.101074 Vib (V=0) 4 0.107583D+01 0.031743 0.073090 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115097D+06 5.061062 11.653526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031885 0.000014595 0.000006123 2 6 0.000017233 0.000054660 0.000000365 3 6 0.000018976 -0.000042003 0.000023066 4 6 -0.000023518 -0.000025735 -0.000019641 5 1 -0.000004517 0.000002940 -0.000002617 6 1 -0.000004012 -0.000004625 0.000000875 7 1 0.000008444 0.000009468 0.000005188 8 1 0.000014241 -0.000008398 0.000004437 9 1 -0.000003505 -0.000006629 0.000002781 10 1 -0.000003244 -0.000001026 -0.000012507 11 6 0.000000375 0.000008939 -0.000014334 12 1 0.000006974 -0.000007055 -0.000004462 13 1 0.000003329 -0.000003225 0.000000756 14 6 -0.000004888 -0.000003201 0.000010331 15 1 0.000004435 0.000006620 0.000001271 16 1 0.000001561 0.000004676 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054660 RMS 0.000014617 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074157 RMS 0.000011079 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 --- -0.00014 0.00202 0.00816 0.01666 0.01806 Eigenvalues --- 0.03073 0.03415 0.03687 0.03844 0.03938 Eigenvalues --- 0.04158 0.04402 0.04843 0.07166 0.07993 Eigenvalues --- 0.08248 0.08486 0.08512 0.09302 0.10075 Eigenvalues --- 0.11160 0.11274 0.11376 0.17116 0.17972 Eigenvalues --- 0.18969 0.31317 0.31875 0.31876 0.31921 Eigenvalues --- 0.31934 0.31989 0.33935 0.34568 0.35929 Eigenvalues --- 0.36572 0.39702 0.40881 0.42207 0.44542 Eigenvalues --- 0.51548 0.77223 Eigenvectors required to have negative eigenvalues: D40 D39 D43 D38 D37 1 0.24376 0.23764 0.23761 0.23723 0.23721 D42 D36 D41 D35 D7 1 0.23149 0.23108 0.23107 0.23067 -0.16990 Angle between quadratic step and forces= 89.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080203 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80289 0.00003 0.00000 0.00008 0.00008 2.80297 R2 2.11990 0.00000 0.00000 -0.00001 -0.00001 2.11988 R3 2.12620 0.00000 0.00000 -0.00001 -0.00001 2.12619 R4 2.86985 -0.00001 0.00000 -0.00005 -0.00005 2.86980 R5 2.52800 0.00007 0.00000 0.00009 0.00009 2.52809 R6 2.07556 0.00001 0.00000 0.00002 0.00002 2.07557 R7 2.80288 0.00004 0.00000 0.00009 0.00009 2.80297 R8 2.07553 0.00002 0.00000 0.00004 0.00004 2.07557 R9 2.11987 0.00001 0.00000 0.00002 0.00002 2.11988 R10 2.12615 0.00001 0.00000 0.00004 0.00004 2.12619 R11 2.86978 0.00000 0.00000 0.00002 0.00002 2.86980 R12 2.12244 -0.00001 0.00000 -0.00002 -0.00002 2.12242 R13 2.12089 0.00000 0.00000 -0.00002 -0.00002 2.12086 R14 2.86940 0.00000 0.00000 0.00000 0.00000 2.86940 R15 2.12088 -0.00001 0.00000 -0.00001 -0.00001 2.12086 R16 2.12244 0.00000 0.00000 -0.00002 -0.00002 2.12242 A1 1.92715 0.00000 0.00000 0.00009 0.00010 1.92724 A2 1.89141 0.00000 0.00000 0.00005 0.00005 1.89146 A3 1.96151 0.00000 0.00000 -0.00020 -0.00020 1.96131 A4 1.86895 0.00000 0.00000 0.00005 0.00005 1.86900 A5 1.90458 0.00000 0.00000 0.00004 0.00004 1.90462 A6 1.90785 -0.00001 0.00000 -0.00002 -0.00002 1.90782 A7 2.09386 -0.00001 0.00000 -0.00010 -0.00010 2.09376 A8 2.04731 0.00000 0.00000 0.00006 0.00006 2.04736 A9 2.14193 0.00001 0.00000 0.00005 0.00005 2.14198 A10 2.09374 -0.00001 0.00000 0.00002 0.00002 2.09376 A11 2.14198 0.00000 0.00000 0.00000 0.00000 2.14198 A12 2.04739 0.00000 0.00000 -0.00002 -0.00002 2.04736 A13 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92724 A14 1.89149 0.00001 0.00000 -0.00004 -0.00004 1.89146 A15 1.96119 -0.00001 0.00000 0.00012 0.00012 1.96131 A16 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A17 1.90465 0.00000 0.00000 -0.00003 -0.00003 1.90462 A18 1.90787 0.00000 0.00000 -0.00005 -0.00005 1.90782 A19 1.89051 -0.00001 0.00000 -0.00004 -0.00004 1.89047 A20 1.89122 0.00000 0.00000 0.00007 0.00007 1.89129 A21 2.01354 0.00002 0.00000 -0.00007 -0.00007 2.01347 A22 1.86082 0.00000 0.00000 0.00008 0.00008 1.86090 A23 1.89407 0.00000 0.00000 -0.00002 -0.00002 1.89405 A24 1.90779 -0.00001 0.00000 0.00000 0.00000 1.90779 A25 2.01339 0.00001 0.00000 0.00007 0.00007 2.01347 A26 1.89134 0.00000 0.00000 -0.00005 -0.00005 1.89129 A27 1.89042 0.00000 0.00000 0.00004 0.00004 1.89047 A28 1.90783 -0.00001 0.00000 -0.00004 -0.00004 1.90779 A29 1.89411 0.00000 0.00000 -0.00005 -0.00005 1.89405 A30 1.86087 0.00000 0.00000 0.00003 0.00003 1.86090 D1 2.81954 -0.00001 0.00000 0.00028 0.00028 2.81982 D2 -0.33600 0.00000 0.00000 0.00045 0.00045 -0.33555 D3 -1.42172 0.00000 0.00000 0.00041 0.00041 -1.42131 D4 1.70592 0.00000 0.00000 0.00059 0.00059 1.70651 D5 0.68850 -0.00001 0.00000 0.00029 0.00029 0.68879 D6 -2.46705 0.00000 0.00000 0.00047 0.00047 -2.46658 D7 1.47239 0.00000 0.00000 -0.00155 -0.00155 1.47084 D8 -2.79853 0.00000 0.00000 -0.00144 -0.00144 -2.79998 D9 -0.65385 0.00000 0.00000 -0.00144 -0.00144 -0.65528 D10 -0.67141 0.00000 0.00000 -0.00156 -0.00156 -0.67297 D11 1.34085 0.00000 0.00000 -0.00146 -0.00146 1.33940 D12 -2.79764 0.00000 0.00000 -0.00145 -0.00145 -2.79910 D13 -2.71005 0.00000 0.00000 -0.00163 -0.00163 -2.71168 D14 -0.69779 0.00000 0.00000 -0.00152 -0.00152 -0.69931 D15 1.44690 0.00000 0.00000 -0.00152 -0.00152 1.44538 D16 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D17 3.12691 0.00000 0.00000 0.00014 0.00014 3.12704 D18 -3.12720 0.00000 0.00000 0.00016 0.00016 -3.12704 D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D20 -2.81986 0.00001 0.00000 0.00004 0.00004 -2.81982 D21 1.42124 0.00000 0.00000 0.00006 0.00006 1.42131 D22 -0.68886 0.00000 0.00000 0.00007 0.00007 -0.68879 D23 0.33532 0.00000 0.00000 0.00023 0.00023 0.33555 D24 -1.70677 0.00000 0.00000 0.00026 0.00026 -1.70651 D25 2.46631 0.00000 0.00000 0.00027 0.00027 2.46658 D26 0.65649 0.00000 0.00000 -0.00120 -0.00120 0.65529 D27 2.80122 0.00000 0.00000 -0.00124 -0.00124 2.79998 D28 -1.46962 0.00000 0.00000 -0.00121 -0.00121 -1.47083 D29 2.80026 0.00000 0.00000 -0.00115 -0.00115 2.79910 D30 -1.33819 0.00000 0.00000 -0.00120 -0.00120 -1.33939 D31 0.67415 0.00000 0.00000 -0.00117 -0.00117 0.67298 D32 -1.44417 0.00000 0.00000 -0.00120 -0.00120 -1.44537 D33 0.70056 0.00000 0.00000 -0.00124 -0.00124 0.69932 D34 2.71290 0.00000 0.00000 -0.00121 -0.00121 2.71169 D35 -0.00183 0.00000 0.00000 0.00183 0.00183 -0.00001 D36 -2.13778 0.00000 0.00000 0.00188 0.00188 -2.13590 D37 2.12229 0.00000 0.00000 0.00190 0.00190 2.12419 D38 -2.12615 0.00000 0.00000 0.00195 0.00195 -2.12420 D39 2.02109 0.00000 0.00000 0.00200 0.00200 2.02309 D40 -0.00202 0.00000 0.00000 0.00202 0.00202 -0.00001 D41 2.13402 0.00000 0.00000 0.00187 0.00187 2.13589 D42 -0.00192 0.00000 0.00000 0.00192 0.00192 -0.00001 D43 -2.02503 0.00000 0.00000 0.00194 0.00194 -2.02310 Item Value Threshold Converged? 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 17:01:17 2013.