Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20196. 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 01-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS O pt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33345 0.86559 0. H 1.88763 -0.06216 0. H 1.96903 1.7393 0. C 0. 0.93524 0. H -0.50397 1.90658 0. C -0.90959 -0.21753 0. H -1.97151 0.04669 0. C -0.5317 -1.4982 0. H 0.49951 -1.8214 0. H -1.23362 -2.31957 0. C 1.39903 -0.24093 -1.90196 H 2.47716 -0.32887 -1.89593 H 1.05851 0.78509 -1.94018 C 0.57891 -1.28395 -1.86617 H -0.49922 -1.19601 -1.8722 H 0.91943 -2.30997 -1.82794 Add virtual bond connecting atoms C11 and H2 Dist= 3.73D+00. Add virtual bond connecting atoms H12 and H2 Dist= 3.79D+00. Add virtual bond connecting atoms H13 and C1 Dist= 3.71D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.67D+00. Add virtual bond connecting atoms H15 and C8 Dist= 3.58D+00. The following ModRedundant input section has been read: B 8 14 F B 1 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(1,11) 2.2014 Frozen ! ! R5 R(1,13) 1.9612 estimate D2E/DX2 ! ! R6 R(2,11) 1.9718 estimate D2E/DX2 ! ! R7 R(2,12) 2.0033 estimate D2E/DX2 ! ! R8 R(4,5) 1.0943 estimate D2E/DX2 ! ! R9 R(4,6) 1.4684 estimate D2E/DX2 ! ! R10 R(6,7) 1.0943 estimate D2E/DX2 ! ! R11 R(6,8) 1.3353 estimate D2E/DX2 ! ! R12 R(8,9) 1.0807 estimate D2E/DX2 ! ! R13 R(8,10) 1.0804 estimate D2E/DX2 ! ! R14 R(8,14) 2.1822 Frozen ! ! R15 R(8,15) 1.8967 estimate D2E/DX2 ! ! R16 R(9,14) 1.9436 estimate D2E/DX2 ! ! R17 R(11,12) 1.0817 estimate D2E/DX2 ! ! R18 R(11,13) 1.0817 estimate D2E/DX2 ! ! R19 R(11,14) 1.3273 estimate D2E/DX2 ! ! R20 R(14,15) 1.0817 estimate D2E/DX2 ! ! R21 R(14,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1143 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8422 estimate D2E/DX2 ! ! A3 A(2,1,13) 92.1005 estimate D2E/DX2 ! ! A4 A(3,1,4) 123.0435 estimate D2E/DX2 ! ! A5 A(3,1,13) 96.6416 estimate D2E/DX2 ! ! A6 A(4,1,13) 82.0764 estimate D2E/DX2 ! ! A7 A(1,2,11) 87.1776 estimate D2E/DX2 ! ! A8 A(1,2,12) 105.3793 estimate D2E/DX2 ! ! A9 A(1,4,5) 120.4124 estimate D2E/DX2 ! ! A10 A(1,4,6) 125.2849 estimate D2E/DX2 ! ! A11 A(5,4,6) 114.3027 estimate D2E/DX2 ! ! A12 A(4,6,7) 114.3028 estimate D2E/DX2 ! ! A13 A(4,6,8) 125.2847 estimate D2E/DX2 ! ! A14 A(7,6,8) 120.4125 estimate D2E/DX2 ! ! A15 A(6,8,9) 123.8421 estimate D2E/DX2 ! ! A16 A(6,8,10) 123.0436 estimate D2E/DX2 ! ! A17 A(6,8,15) 81.491 estimate D2E/DX2 ! ! A18 A(9,8,10) 113.1143 estimate D2E/DX2 ! ! A19 A(9,8,15) 91.7943 estimate D2E/DX2 ! ! A20 A(10,8,15) 97.5993 estimate D2E/DX2 ! ! A21 A(8,9,14) 87.4945 estimate D2E/DX2 ! ! A22 A(2,11,13) 91.4952 estimate D2E/DX2 ! ! A23 A(2,11,14) 101.4398 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.0199 estimate D2E/DX2 ! ! A25 A(12,11,14) 123.4898 estimate D2E/DX2 ! ! A26 A(13,11,14) 123.4903 estimate D2E/DX2 ! ! A27 A(1,13,11) 87.6987 estimate D2E/DX2 ! ! A28 A(9,14,11) 105.5705 estimate D2E/DX2 ! ! A29 A(9,14,15) 89.2619 estimate D2E/DX2 ! ! A30 A(9,14,16) 73.5401 estimate D2E/DX2 ! ! A31 A(11,14,15) 123.4898 estimate D2E/DX2 ! ! A32 A(11,14,16) 123.4903 estimate D2E/DX2 ! ! A33 A(15,14,16) 113.0199 estimate D2E/DX2 ! ! A34 A(8,15,14) 89.9202 estimate D2E/DX2 ! ! D1 D(3,1,2,11) -105.0425 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -78.9766 estimate D2E/DX2 ! ! D3 D(4,1,2,11) 74.9575 estimate D2E/DX2 ! ! D4 D(4,1,2,12) 101.0234 estimate D2E/DX2 ! ! D5 D(13,1,2,11) -6.9083 estimate D2E/DX2 ! ! D6 D(13,1,2,12) 19.1576 estimate D2E/DX2 ! ! D7 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D11 D(13,1,4,5) -92.7953 estimate D2E/DX2 ! ! D12 D(13,1,4,6) 87.2047 estimate D2E/DX2 ! ! D13 D(2,1,13,11) 12.6601 estimate D2E/DX2 ! ! D14 D(3,1,13,11) 126.2229 estimate D2E/DX2 ! ! D15 D(4,1,13,11) -111.2264 estimate D2E/DX2 ! ! D16 D(1,2,11,13) 12.5918 estimate D2E/DX2 ! ! D17 D(1,2,11,14) -112.0507 estimate D2E/DX2 ! ! D18 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D19 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D20 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D22 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D23 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D24 D(4,6,8,15) -86.4341 estimate D2E/DX2 ! ! D25 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(7,6,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(7,6,8,15) 93.5659 estimate D2E/DX2 ! ! D28 D(6,8,9,14) -73.9579 estimate D2E/DX2 ! ! D29 D(10,8,9,14) 106.0421 estimate D2E/DX2 ! ! D30 D(15,8,9,14) 6.996 estimate D2E/DX2 ! ! D31 D(6,8,15,14) 111.3364 estimate D2E/DX2 ! ! D32 D(9,8,15,14) -12.6291 estimate D2E/DX2 ! ! D33 D(10,8,15,14) -126.2335 estimate D2E/DX2 ! ! D34 D(8,9,14,11) 112.373 estimate D2E/DX2 ! ! D35 D(8,9,14,15) -12.3262 estimate D2E/DX2 ! ! D36 D(8,9,14,16) -126.6317 estimate D2E/DX2 ! ! D37 D(2,11,13,1) -6.8964 estimate D2E/DX2 ! ! D38 D(12,11,13,1) -82.1126 estimate D2E/DX2 ! ! D39 D(14,11,13,1) 97.8874 estimate D2E/DX2 ! ! D40 D(2,11,14,9) -0.1462 estimate D2E/DX2 ! ! D41 D(2,11,14,15) 99.5444 estimate D2E/DX2 ! ! D42 D(2,11,14,16) -80.4557 estimate D2E/DX2 ! ! D43 D(12,11,14,9) 80.3094 estimate D2E/DX2 ! ! D44 D(12,11,14,15) -180.0 estimate D2E/DX2 ! ! D45 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D46 D(13,11,14,9) -99.6906 estimate D2E/DX2 ! ! D47 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D48 D(13,11,14,16) 180.0 estimate D2E/DX2 ! ! D49 D(9,14,15,8) 6.9795 estimate D2E/DX2 ! ! D50 D(11,14,15,8) -101.2823 estimate D2E/DX2 ! ! D51 D(16,14,15,8) 78.7177 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333445 0.865585 0.000000 2 1 0 1.887633 -0.062162 0.000000 3 1 0 1.969025 1.739301 0.000000 4 6 0 0.000000 0.935241 0.000000 5 1 0 -0.503970 1.906581 0.000000 6 6 0 -0.909593 -0.217530 0.000000 7 1 0 -1.971512 0.046693 0.000000 8 6 0 -0.531696 -1.498202 0.000000 9 1 0 0.499508 -1.821401 0.000000 10 1 0 -1.233617 -2.319572 0.000000 11 6 0 1.399029 -0.240932 -1.901960 12 1 0 2.477162 -0.328872 -1.895927 13 1 0 1.058511 0.785085 -1.940184 14 6 0 0.578912 -1.283952 -1.866168 15 1 0 -0.499221 -1.196011 -1.872202 16 1 0 0.919430 -2.309969 -1.827944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080666 0.000000 3 H 1.080436 1.803301 0.000000 4 C 1.335263 2.134941 2.126869 0.000000 5 H 2.111816 3.097695 2.478646 1.094298 0.000000 6 C 2.490855 2.801538 3.480751 1.468414 2.162493 7 H 3.404897 3.860680 4.288677 2.162493 2.369148 8 C 3.011020 2.813426 4.090847 2.490852 3.404896 9 H 2.813422 2.240940 3.852023 2.801532 3.860676 10 H 4.090847 3.852026 5.170238 3.480750 4.288677 11 C 2.201393 1.971838 2.804223 2.637824 3.442480 12 H 2.515821 2.003301 2.851330 3.365836 4.180782 13 H 1.961220 2.273672 2.346034 2.215244 2.731925 14 C 2.944896 2.586137 3.815109 2.956779 3.851586 15 H 3.333764 3.238491 4.267720 2.880381 3.623705 16 H 3.687401 3.054739 4.565043 3.836420 4.811105 6 7 8 9 10 6 C 0.000000 7 H 1.094297 0.000000 8 C 1.335263 2.111817 0.000000 9 H 2.134940 3.097695 1.080666 0.000000 10 H 2.126869 2.478649 1.080436 1.803302 0.000000 11 C 2.991276 3.880815 2.987621 2.631439 3.856037 12 H 3.882917 4.850391 3.743674 3.119823 4.618150 13 H 2.939895 3.672952 3.392119 3.297054 4.319382 14 C 2.614476 3.428974 2.182186 1.943641 2.800063 15 H 2.151969 2.686465 1.896711 2.212173 2.303663 16 H 3.326410 4.153646 2.471054 1.938147 2.824373 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.125186 3.100218 2.521090 1.081731 0.000000 16 H 2.125184 2.521090 3.100209 1.081722 1.804281 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 -1.390201 -0.692362 0.524517 2 1 0 -1.145661 0.080914 1.238719 3 1 0 -2.443938 -0.929878 0.500700 4 6 0 -0.489552 -1.298100 -0.253197 5 1 0 -0.799833 -2.075380 -0.958214 6 6 0 0.951256 -1.014831 -0.261579 7 1 0 1.524776 -1.618352 -0.971736 8 6 0 1.564212 -0.111511 0.507332 9 1 0 1.053150 0.513209 1.225929 10 1 0 2.629101 0.067506 0.471194 11 6 0 -0.942807 1.300110 -0.297691 12 1 0 -1.648389 1.804022 0.349124 13 1 0 -1.412397 0.586981 -0.961811 14 6 0 0.363821 1.532740 -0.278439 15 1 0 1.069403 1.028829 -0.925253 16 1 0 0.833411 2.245869 0.385681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2079164 4.1080641 2.4232392 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 145.1531375825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.149743448113 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0071 ********************************************************************** 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 -- -1.09000 -0.96600 -0.95405 -0.80512 -0.75901 Alpha occ. eigenvalues -- -0.66096 -0.62223 -0.59802 -0.55369 -0.52184 Alpha occ. eigenvalues -- -0.51892 -0.46343 -0.44784 -0.43488 -0.42572 Alpha occ. eigenvalues -- -0.34330 -0.33373 Alpha virt. eigenvalues -- 0.01352 0.04642 0.08500 0.16495 0.19158 Alpha virt. eigenvalues -- 0.20787 0.21496 0.21506 0.21700 0.21889 Alpha virt. eigenvalues -- 0.22849 0.23060 0.23514 0.24098 0.24416 Alpha virt. eigenvalues -- 0.24719 0.24768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.303625 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.831682 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135605 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863623 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137985 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863244 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.303197 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830347 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854909 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311558 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863157 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.835197 0.000000 0.000000 0.000000 14 C 0.000000 4.316812 0.000000 0.000000 15 H 0.000000 0.000000 0.830605 0.000000 16 H 0.000000 0.000000 0.000000 0.862948 Mulliken charges: 1 1 C -0.303625 2 H 0.168318 3 H 0.144496 4 C -0.135605 5 H 0.136377 6 C -0.137985 7 H 0.136756 8 C -0.303197 9 H 0.169653 10 H 0.145091 11 C -0.311558 12 H 0.136843 13 H 0.164803 14 C -0.316812 15 H 0.169395 16 H 0.137052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009188 4 C 0.000772 6 C -0.001229 8 C 0.011546 11 C -0.009912 14 C -0.010365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0366 Y= -0.0756 Z= 0.2030 Tot= 0.2197 N-N= 1.451531375825D+02 E-N=-2.479261143816D+02 KE=-2.108325920961D+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 0.007263839 0.011459852 0.027644646 2 1 0.006450852 -0.001977284 0.019649214 3 1 0.000426291 0.001233586 0.000717849 4 6 -0.024279207 0.001881898 0.019103605 5 1 -0.000122709 -0.000159930 0.000029208 6 6 -0.008402588 0.025009805 0.021410958 7 1 0.000069845 0.000185211 0.000071569 8 6 -0.011025005 -0.010086491 0.032328322 9 1 0.004082908 -0.006311083 0.021178623 10 1 -0.001200668 -0.000874025 0.000744402 11 6 0.015922451 -0.002274045 -0.034503236 12 1 0.001630606 -0.001777407 -0.004161177 13 1 0.000262990 0.002019478 -0.027234617 14 6 0.008779002 -0.015694220 -0.039424793 15 1 -0.002515568 -0.001085397 -0.032521221 16 1 0.002656962 -0.001549949 -0.005033353 ------------------------------------------------------------------- Cartesian Forces: Max 0.039424793 RMS 0.014766750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031784430 RMS 0.007942195 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01577 0.01979 0.02051 0.02518 0.02544 Eigenvalues --- 0.02658 0.03731 0.03938 0.04145 0.04603 Eigenvalues --- 0.05064 0.05584 0.07525 0.07758 0.08068 Eigenvalues --- 0.08548 0.08981 0.09484 0.10806 0.11773 Eigenvalues --- 0.11993 0.12551 0.14842 0.16000 0.16000 Eigenvalues --- 0.19425 0.30067 0.30809 0.31097 0.31941 Eigenvalues --- 0.32961 0.33743 0.34321 0.34321 0.35787 Eigenvalues --- 0.35942 0.35942 0.53516 0.54004 0.59153 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.54035511D-02 EMin= 1.57671565D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.05097170 RMS(Int)= 0.00203932 Iteration 2 RMS(Cart)= 0.00152610 RMS(Int)= 0.00115938 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00115938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115938 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00001612 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00002045 Iteration 4 RMS(Cart)= 0.00000263 RMS(Int)= 0.00002227 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002344 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00823 0.00000 -0.00161 -0.00142 2.04074 R2 2.04173 0.00125 0.00000 0.00296 0.00296 2.04469 R3 2.52328 0.02106 0.00000 0.02740 0.02777 2.55105 R4 4.16003 0.02507 0.00000 0.00000 0.00001 4.16004 R5 3.70617 0.02669 0.00000 0.11361 0.11351 3.81968 R6 3.72623 0.01280 0.00000 0.03675 0.03676 3.76299 R7 3.78569 0.00731 0.00000 0.03099 0.03052 3.81621 R8 2.06792 -0.00009 0.00000 -0.00021 -0.00021 2.06771 R9 2.77490 -0.00697 0.00000 -0.02643 -0.02567 2.74923 R10 2.06792 -0.00002 0.00000 -0.00006 -0.00006 2.06786 R11 2.52328 0.02187 0.00000 0.02977 0.03024 2.55352 R12 2.04216 0.00760 0.00000 -0.00129 -0.00097 2.04120 R13 2.04173 0.00144 0.00000 0.00343 0.00343 2.04515 R14 4.12373 0.02829 0.00000 0.00000 0.00000 4.12373 R15 3.58426 0.03178 0.00000 0.13407 0.13417 3.71844 R16 3.67295 0.01668 0.00000 0.05408 0.05388 3.72683 R17 2.04418 -0.00229 0.00000 0.00214 0.00212 2.04630 R18 2.04416 0.00644 0.00000 -0.00074 -0.00159 2.04257 R19 2.50826 0.01975 0.00000 0.03484 0.03409 2.54235 R20 2.04418 0.00720 0.00000 -0.00367 -0.00427 2.03991 R21 2.04416 0.00213 0.00000 0.00507 0.00507 2.04923 A1 1.97422 -0.00187 0.00000 -0.01725 -0.01825 1.95596 A2 2.16145 0.00511 0.00000 0.03766 0.03340 2.19485 A3 1.60746 -0.00654 0.00000 0.01515 0.01407 1.62152 A4 2.14751 -0.00324 0.00000 -0.02041 -0.02200 2.12551 A5 1.68671 -0.00112 0.00000 -0.01211 -0.01170 1.67501 A6 1.43250 0.01291 0.00000 0.10265 0.10143 1.53393 A7 1.52154 0.00560 0.00000 -0.01714 -0.01712 1.50441 A8 1.83922 0.00550 0.00000 -0.01122 -0.01062 1.82859 A9 2.10159 0.00118 0.00000 0.01395 0.01380 2.11539 A10 2.18663 -0.00198 0.00000 -0.02605 -0.02672 2.15991 A11 1.99496 0.00080 0.00000 0.01209 0.01198 2.00694 A12 1.99496 0.00150 0.00000 0.01306 0.01280 2.00776 A13 2.18663 -0.00341 0.00000 -0.02812 -0.02874 2.15789 A14 2.10160 0.00191 0.00000 0.01506 0.01475 2.11635 A15 2.16145 0.00356 0.00000 0.03558 0.02956 2.19102 A16 2.14752 -0.00238 0.00000 -0.01856 -0.02103 2.12648 A17 1.42229 0.01464 0.00000 0.11894 0.11791 1.54020 A18 1.97422 -0.00117 0.00000 -0.01702 -0.01826 1.95596 A19 1.60211 -0.00613 0.00000 0.02353 0.02206 1.62417 A20 1.70343 -0.00185 0.00000 -0.01695 -0.01645 1.68698 A21 1.52707 0.00568 0.00000 -0.02554 -0.02538 1.50169 A22 1.59689 0.00095 0.00000 0.05296 0.05288 1.64977 A23 1.77046 -0.00062 0.00000 -0.00453 -0.00387 1.76659 A24 1.97257 0.00072 0.00000 0.01060 0.01072 1.98329 A25 2.15530 -0.00034 0.00000 -0.01252 -0.01229 2.14301 A26 2.15531 -0.00039 0.00000 0.00192 0.00025 2.15556 A27 1.53063 -0.00061 0.00000 -0.05420 -0.05329 1.47734 A28 1.84255 -0.00478 0.00000 -0.03009 -0.02929 1.81326 A29 1.55791 0.00163 0.00000 0.06241 0.06240 1.62032 A30 1.28352 0.00370 0.00000 0.02032 0.01994 1.30346 A31 2.15530 -0.00118 0.00000 -0.00352 -0.00424 2.15106 A32 2.15531 0.00008 0.00000 -0.00658 -0.00595 2.14937 A33 1.97257 0.00110 0.00000 0.01010 0.00877 1.98134 A34 1.56940 -0.00162 0.00000 -0.06451 -0.06344 1.50597 D1 -1.83334 0.00313 0.00000 0.00238 0.00262 -1.83071 D2 -1.37840 0.00088 0.00000 -0.00803 -0.00817 -1.38657 D3 1.30825 0.00974 0.00000 0.12578 0.12708 1.43533 D4 1.76319 0.00749 0.00000 0.11538 0.11629 1.87948 D5 -0.12057 -0.00114 0.00000 -0.00592 -0.00597 -0.12655 D6 0.33436 -0.00338 0.00000 -0.01633 -0.01676 0.31760 D7 3.14159 -0.00314 0.00000 -0.08445 -0.08538 3.05621 D8 0.00000 -0.00549 0.00000 -0.13433 -0.13448 -0.13448 D9 0.00000 0.00411 0.00000 0.05094 0.05037 0.05037 D10 3.14159 0.00176 0.00000 0.00106 0.00127 -3.14033 D11 -1.61958 -0.00321 0.00000 -0.00290 -0.00061 -1.62020 D12 1.52201 -0.00557 0.00000 -0.05279 -0.04972 1.47229 D13 0.22096 0.00224 0.00000 0.01358 0.01422 0.23518 D14 2.20301 -0.00069 0.00000 -0.00280 -0.00338 2.19962 D15 -1.94127 -0.00323 0.00000 -0.01727 -0.01752 -1.95879 D16 0.21977 0.00306 0.00000 0.01803 0.01894 0.23871 D17 -1.95565 0.00331 0.00000 0.00284 0.00458 -1.95107 D18 3.14159 0.00242 0.00000 0.04587 0.04497 -3.09662 D19 0.00000 -0.00028 0.00000 -0.00679 -0.00679 -0.00679 D20 0.00000 0.00019 0.00000 -0.00134 -0.00136 -0.00136 D21 3.14159 -0.00251 0.00000 -0.05399 -0.05313 3.08847 D22 0.00000 0.00742 0.00000 0.15386 0.15400 0.15400 D23 3.14159 -0.00185 0.00000 -0.00716 -0.00753 3.13406 D24 -1.50856 0.00560 0.00000 0.05098 0.04801 -1.46054 D25 3.14159 0.00456 0.00000 0.09821 0.09913 -3.04247 D26 0.00000 -0.00471 0.00000 -0.06281 -0.06240 -0.06240 D27 1.63303 0.00275 0.00000 -0.00467 -0.00685 1.62618 D28 -1.29081 -0.01251 0.00000 -0.14895 -0.15078 -1.44159 D29 1.85078 -0.00406 0.00000 -0.00219 -0.00282 1.84797 D30 0.12210 0.00076 0.00000 0.00772 0.00761 0.12971 D31 1.94319 0.00199 0.00000 0.00723 0.00867 1.95186 D32 -0.22042 -0.00167 0.00000 -0.01757 -0.01808 -0.23850 D33 -2.20319 0.00067 0.00000 -0.00251 -0.00135 -2.20454 D34 1.96128 -0.00411 0.00000 -0.01042 -0.01253 1.94875 D35 -0.21513 -0.00255 0.00000 -0.02198 -0.02284 -0.23798 D36 -2.21014 -0.00263 0.00000 -0.00902 -0.01096 -2.22110 D37 -0.12036 -0.00131 0.00000 -0.00612 -0.00658 -0.12694 D38 -1.43314 -0.00003 0.00000 -0.02759 -0.02799 -1.46113 D39 1.70846 -0.00148 0.00000 0.02537 0.02590 1.73436 D40 -0.00255 0.00212 0.00000 0.00724 0.00725 0.00469 D41 1.73738 0.00028 0.00000 0.06302 0.06312 1.80049 D42 -1.40422 0.00061 0.00000 0.00251 0.00233 -1.40188 D43 1.40166 -0.00009 0.00000 0.00258 0.00278 1.40445 D44 3.14159 -0.00194 0.00000 0.05837 0.05866 -3.08294 D45 0.00000 -0.00160 0.00000 -0.00214 -0.00213 -0.00213 D46 -1.73993 0.00151 0.00000 -0.05586 -0.05595 -1.79588 D47 0.00000 -0.00034 0.00000 -0.00008 -0.00008 -0.00008 D48 3.14159 -0.00001 0.00000 -0.06059 -0.06086 3.08073 D49 0.12181 0.00083 0.00000 0.00753 0.00792 0.12973 D50 -1.76771 0.00576 0.00000 0.00164 0.00099 -1.76672 D51 1.37388 0.00546 0.00000 0.05647 0.05648 1.43037 Item Value Threshold Converged? Maximum Force 0.022872 0.000450 NO RMS Force 0.005844 0.000300 NO Maximum Displacement 0.214533 0.001800 NO RMS Displacement 0.050669 0.001200 NO Predicted change in Energy=-1.570758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303891 0.855720 -0.025826 2 1 0 1.868787 -0.063842 0.013043 3 1 0 1.945157 1.727210 -0.022415 4 6 0 -0.039096 0.960804 0.062101 5 1 0 -0.530402 1.937990 0.093236 6 6 0 -0.940906 -0.180804 0.062976 7 1 0 -2.005515 0.070063 0.096007 8 6 0 -0.525313 -1.463072 -0.031867 9 1 0 0.501216 -1.795581 0.017218 10 1 0 -1.221923 -2.291255 -0.021442 11 6 0 1.430468 -0.259669 -1.919510 12 1 0 2.508343 -0.355620 -1.880106 13 1 0 1.090064 0.759862 -2.033484 14 6 0 0.603248 -1.320347 -1.894100 15 1 0 -0.469085 -1.236887 -1.985727 16 1 0 0.954110 -2.344688 -1.834486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079913 0.000000 3 H 1.082002 1.793030 0.000000 4 C 1.349959 2.166177 2.128798 0.000000 5 H 2.133100 3.125679 2.487207 1.094186 0.000000 6 C 2.474143 2.812569 3.460805 1.454830 2.158406 7 H 3.403568 3.877503 4.285788 2.159022 2.380151 8 C 2.953442 2.773369 4.034998 2.473947 3.403366 9 H 2.770476 2.206623 3.807439 2.809201 3.874218 10 H 4.035246 3.809861 5.116489 3.461496 4.286942 11 C 2.201398 1.991290 2.794918 2.752446 3.567333 12 H 2.521191 2.019451 2.847170 3.463320 4.288204 13 H 2.021287 2.339481 2.389841 2.388903 2.921786 14 C 2.952391 2.611051 3.819886 3.072943 3.981385 15 H 3.371003 3.291924 4.297562 3.034525 3.795483 16 H 3.692723 3.074451 4.565756 3.938245 4.925567 6 7 8 9 10 6 C 0.000000 7 H 1.094267 0.000000 8 C 1.351267 2.134913 0.000000 9 H 2.165482 3.125786 1.080155 0.000000 10 H 2.130751 2.490710 1.082248 1.793431 0.000000 11 C 3.091906 3.997126 2.972617 2.640729 3.842549 12 H 3.962757 4.945821 3.720955 3.114784 4.595237 13 H 3.066730 3.820101 3.399610 3.329025 4.324687 14 C 2.741006 3.563624 2.182185 1.972155 2.789402 15 H 2.352681 2.898682 1.967712 2.294648 2.353056 16 H 3.445843 4.279861 2.493065 1.983793 2.832861 11 12 13 14 15 11 C 0.000000 12 H 1.082855 0.000000 13 H 1.080883 1.810895 0.000000 14 C 1.345353 2.135481 2.140955 0.000000 15 H 2.137204 3.106906 2.533819 1.079472 0.000000 16 H 2.140432 2.524700 3.113890 1.084404 1.809857 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 0.295575 -1.496190 0.495191 2 1 0 -0.366930 -1.075124 1.236812 3 1 0 0.249766 -2.577051 0.475985 4 6 0 1.199177 -0.809717 -0.236006 5 1 0 1.889225 -1.323457 -0.912133 6 6 0 1.299814 0.641618 -0.241466 7 1 0 2.054567 1.050932 -0.919868 8 6 0 0.492975 1.450609 0.479967 9 1 0 -0.212507 1.126081 1.230774 10 1 0 0.598175 2.527534 0.459335 11 6 0 -1.542630 -0.574116 -0.290262 12 1 0 -2.194801 -1.120631 0.379491 13 1 0 -1.028645 -1.202949 -1.003492 14 6 0 -1.438150 0.767049 -0.271987 15 1 0 -0.830886 1.322921 -0.970197 16 1 0 -1.998534 1.396235 0.410675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3145660 3.8756795 2.3515281 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 144.2318114011 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.793680 0.000667 0.001960 -0.608332 Ang= 74.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132883946738 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005891689 0.015852201 0.029967337 2 1 0.002238899 -0.001991676 0.015743007 3 1 0.000063734 0.000936625 -0.001837316 4 6 -0.001722917 -0.000781969 0.008750817 5 1 0.001954531 -0.000600658 -0.000127834 6 6 0.000264024 0.001328931 0.008789695 7 1 0.001191548 -0.001849822 -0.000160295 8 6 -0.018070589 0.003364389 0.034692134 9 1 0.002767663 -0.002015955 0.016264115 10 1 -0.000921466 -0.000146099 -0.002323707 11 6 0.002222592 -0.014895593 -0.029146111 12 1 0.000331221 -0.001293772 -0.002925209 13 1 -0.000459436 0.000661608 -0.019205327 14 6 0.016382063 0.000642333 -0.032711733 15 1 -0.002213710 -0.000056876 -0.022374640 16 1 0.001863530 0.000846332 -0.003394934 ------------------------------------------------------------------- Cartesian Forces: Max 0.034692134 RMS 0.011861701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022894217 RMS 0.004894333 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.69D-02 DEPred=-1.57D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 5.0454D-01 1.4581D+00 Trust test= 1.07D+00 RLast= 4.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01611 0.02060 0.02092 0.02507 0.02542 Eigenvalues --- 0.02644 0.03292 0.04124 0.04144 0.04392 Eigenvalues --- 0.05111 0.05512 0.06662 0.07804 0.08097 Eigenvalues --- 0.08691 0.08856 0.09286 0.10669 0.11748 Eigenvalues --- 0.11895 0.12654 0.14721 0.15975 0.16116 Eigenvalues --- 0.19264 0.30179 0.30969 0.31328 0.32307 Eigenvalues --- 0.33358 0.33750 0.34321 0.34359 0.35815 Eigenvalues --- 0.35932 0.35942 0.53468 0.54334 0.64442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.16168816D-02 EMin= 1.61050718D-02 Quartic linear search produced a step of 1.33252. Iteration 1 RMS(Cart)= 0.06589937 RMS(Int)= 0.01122474 Iteration 2 RMS(Cart)= 0.01131102 RMS(Int)= 0.00409702 Iteration 3 RMS(Cart)= 0.00009027 RMS(Int)= 0.00409556 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00409556 Iteration 1 RMS(Cart)= 0.00013617 RMS(Int)= 0.00015504 Iteration 2 RMS(Cart)= 0.00007420 RMS(Int)= 0.00017319 Iteration 3 RMS(Cart)= 0.00004047 RMS(Int)= 0.00019557 Iteration 4 RMS(Cart)= 0.00002211 RMS(Int)= 0.00021031 Iteration 5 RMS(Cart)= 0.00001210 RMS(Int)= 0.00021895 Iteration 6 RMS(Cart)= 0.00000664 RMS(Int)= 0.00022382 Iteration 7 RMS(Cart)= 0.00000365 RMS(Int)= 0.00022652 Iteration 8 RMS(Cart)= 0.00000201 RMS(Int)= 0.00022801 Iteration 9 RMS(Cart)= 0.00000112 RMS(Int)= 0.00022883 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00022929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04074 0.00547 -0.00190 -0.00917 -0.01136 2.02938 R2 2.04469 0.00079 0.00394 0.00141 0.00536 2.05004 R3 2.55105 -0.00004 0.03701 -0.03604 0.00200 2.55306 R4 4.16004 0.01870 0.00001 0.00000 -0.00001 4.16003 R5 3.81968 0.01920 0.15125 0.09887 0.24999 4.06967 R6 3.76299 0.01156 0.04898 0.07383 0.12476 3.88776 R7 3.81621 0.00635 0.04066 0.05668 0.09643 3.91263 R8 2.06771 -0.00142 -0.00028 -0.00869 -0.00897 2.05874 R9 2.74923 -0.00102 -0.03421 0.01100 -0.02122 2.72801 R10 2.06786 -0.00159 -0.00008 -0.00994 -0.01001 2.05785 R11 2.55352 -0.00121 0.04030 -0.04182 -0.00045 2.55307 R12 2.04120 0.00466 -0.00129 -0.00956 -0.01063 2.03057 R13 2.04515 0.00068 0.00456 0.00026 0.00483 2.04998 R14 4.12373 0.02156 0.00000 0.00000 0.00000 4.12373 R15 3.71844 0.02289 0.17879 0.10979 0.28924 4.00767 R16 3.72683 0.01519 0.07180 0.10074 0.17591 3.90275 R17 2.04630 -0.00223 0.00283 -0.00117 0.00171 2.04801 R18 2.04257 0.00357 -0.00211 -0.01144 -0.01398 2.02860 R19 2.54235 -0.00144 0.04542 -0.03685 0.00660 2.54895 R20 2.03991 0.00483 -0.00569 -0.00968 -0.01521 2.02470 R21 2.04923 -0.00038 0.00675 -0.00801 -0.00126 2.04797 A1 1.95596 0.00036 -0.02432 0.02078 -0.00565 1.95031 A2 2.19485 0.00005 0.04450 -0.03396 -0.00773 2.18713 A3 1.62152 -0.00407 0.01874 0.03220 0.04769 1.66922 A4 2.12551 -0.00060 -0.02932 0.01160 -0.02072 2.10479 A5 1.67501 -0.00084 -0.01560 -0.03181 -0.04640 1.62861 A6 1.53393 0.00582 0.13516 0.00822 0.14335 1.67729 A7 1.50441 0.00340 -0.02282 -0.03281 -0.05605 1.44836 A8 1.82859 0.00265 -0.01416 -0.03589 -0.04872 1.77987 A9 2.11539 -0.00182 0.01838 -0.02897 -0.01065 2.10474 A10 2.15991 0.00059 -0.03561 0.01496 -0.02645 2.13346 A11 2.00694 0.00117 0.01596 0.01230 0.02818 2.03512 A12 2.00776 0.00154 0.01706 0.01319 0.03019 2.03795 A13 2.15789 -0.00009 -0.03830 0.01454 -0.02956 2.12833 A14 2.11635 -0.00152 0.01966 -0.02926 -0.00995 2.10640 A15 2.19102 -0.00091 0.03939 -0.03656 -0.02245 2.16857 A16 2.12648 -0.00026 -0.02803 0.01069 -0.02264 2.10385 A17 1.54020 0.00662 0.15712 0.00349 0.16139 1.70158 A18 1.95596 0.00086 -0.02433 0.02404 -0.00226 1.95370 A19 1.62417 -0.00353 0.02940 0.04695 0.07256 1.69674 A20 1.68698 -0.00165 -0.02192 -0.04246 -0.06291 1.62407 A21 1.50169 0.00344 -0.03382 -0.04536 -0.07968 1.42201 A22 1.64977 0.00027 0.07047 0.04635 0.11715 1.76692 A23 1.76659 0.00012 -0.00515 0.00429 0.00068 1.76727 A24 1.98329 0.00057 0.01429 0.01273 0.02628 2.00957 A25 2.14301 -0.00021 -0.01638 -0.01430 -0.03036 2.11266 A26 2.15556 -0.00030 0.00033 -0.00108 -0.00961 2.14595 A27 1.47734 0.00027 -0.07101 -0.04371 -0.11219 1.36516 A28 1.81326 -0.00236 -0.03903 -0.00887 -0.04655 1.76671 A29 1.62032 0.00032 0.08315 0.05144 0.13491 1.75523 A30 1.30346 0.00240 0.02657 0.01256 0.03789 1.34135 A31 2.15106 -0.00020 -0.00565 0.00731 -0.00313 2.14793 A32 2.14937 -0.00093 -0.00792 -0.01922 -0.02551 2.12386 A33 1.98134 0.00113 0.01169 0.00873 0.01289 1.99423 A34 1.50597 -0.00025 -0.08453 -0.04972 -0.13087 1.37510 D1 -1.83071 0.00251 0.00350 0.02504 0.02910 -1.80161 D2 -1.38657 0.00081 -0.01088 0.01340 0.00247 -1.38410 D3 1.43533 0.00419 0.16933 0.03795 0.20892 1.64426 D4 1.87948 0.00249 0.15495 0.02630 0.18229 2.06177 D5 -0.12655 -0.00006 -0.00796 0.00614 -0.00220 -0.12875 D6 0.31760 -0.00176 -0.02234 -0.00551 -0.02884 0.28876 D7 3.05621 -0.00069 -0.11377 -0.02229 -0.13671 2.91951 D8 -0.13448 -0.00234 -0.17920 -0.06627 -0.24318 -0.37767 D9 0.05037 0.00108 0.06712 -0.00837 0.05675 0.10712 D10 -3.14033 -0.00057 0.00169 -0.05235 -0.04972 3.09314 D11 -1.62020 -0.00153 -0.00082 0.02369 0.02544 -1.59476 D12 1.47229 -0.00317 -0.06625 -0.02030 -0.08104 1.39125 D13 0.23518 0.00048 0.01895 -0.00506 0.01697 0.25214 D14 2.19962 0.00021 -0.00451 0.01713 0.01161 2.21124 D15 -1.95879 0.00018 -0.02334 0.02894 0.00322 -1.95557 D16 0.23871 0.00097 0.02524 -0.00358 0.02571 0.26441 D17 -1.95107 0.00117 0.00610 -0.01738 -0.00510 -1.95617 D18 -3.09662 0.00178 0.05993 0.04439 0.10303 -2.99359 D19 -0.00679 0.00021 -0.00905 0.01015 0.00048 -0.00631 D20 -0.00136 0.00015 -0.00182 0.00181 -0.00038 -0.00174 D21 3.08847 -0.00141 -0.07079 -0.03244 -0.10293 2.98554 D22 0.15400 0.00312 0.20520 0.06342 0.26416 0.41816 D23 3.13406 0.00057 -0.01003 0.05064 0.03998 -3.10914 D24 -1.46054 0.00273 0.06398 0.00325 0.06263 -1.39792 D25 -3.04247 0.00156 0.13209 0.02843 0.15877 -2.88370 D26 -0.06240 -0.00100 -0.08315 0.01565 -0.06541 -0.12781 D27 1.62618 0.00116 -0.00913 -0.03174 -0.04277 1.58341 D28 -1.44159 -0.00577 -0.20092 -0.04468 -0.24617 -1.68776 D29 1.84797 -0.00336 -0.00375 -0.03253 -0.03730 1.81067 D30 0.12971 -0.00019 0.01014 -0.00882 0.00108 0.13080 D31 1.95186 -0.00074 0.01155 -0.02774 -0.00770 1.94416 D32 -0.23850 -0.00011 -0.02410 0.00869 -0.01775 -0.25626 D33 -2.20454 -0.00028 -0.00180 -0.01811 -0.01651 -2.22105 D34 1.94875 -0.00127 -0.01669 0.03110 0.00558 1.95433 D35 -0.23798 -0.00061 -0.03044 0.00808 -0.02560 -0.26358 D36 -2.22110 -0.00154 -0.01461 0.01410 -0.00919 -2.23030 D37 -0.12694 -0.00023 -0.00876 0.00551 -0.00558 -0.13252 D38 -1.46113 0.00127 -0.03730 -0.01079 -0.05135 -1.51248 D39 1.73436 0.00002 0.03451 0.04362 0.07862 1.81297 D40 0.00469 0.00138 0.00966 -0.00262 0.00772 0.01241 D41 1.80049 -0.00002 0.08410 0.05878 0.14276 1.94325 D42 -1.40188 0.00009 0.00311 -0.00948 -0.00595 -1.40784 D43 1.40445 -0.00032 0.00371 -0.00494 -0.00136 1.40309 D44 -3.08294 -0.00172 0.07816 0.05646 0.13368 -2.94925 D45 -0.00213 -0.00161 -0.00283 -0.01180 -0.01503 -0.01715 D46 -1.79588 0.00106 -0.07455 -0.06337 -0.13702 -1.93290 D47 -0.00008 -0.00034 -0.00010 -0.00197 -0.00199 -0.00207 D48 3.08073 -0.00023 -0.08110 -0.07023 -0.15070 2.93003 D49 0.12973 -0.00015 0.01055 -0.00880 0.00375 0.13348 D50 -1.76672 0.00258 0.00132 -0.03636 -0.03646 -1.80318 D51 1.43037 0.00254 0.07527 0.02685 0.10339 1.53376 Item Value Threshold Converged? Maximum Force 0.011354 0.000450 NO RMS Force 0.002687 0.000300 NO Maximum Displacement 0.369124 0.001800 NO RMS Displacement 0.075972 0.001200 NO Predicted change in Energy=-8.567664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262482 0.849419 -0.054230 2 1 0 1.828890 -0.053739 0.075187 3 1 0 1.903348 1.723955 -0.090921 4 6 0 -0.064057 0.977816 0.167264 5 1 0 -0.525661 1.963559 0.213175 6 6 0 -0.958414 -0.155366 0.164961 7 1 0 -2.024624 0.061284 0.210917 8 6 0 -0.519496 -1.411943 -0.066638 9 1 0 0.490551 -1.739644 0.097778 10 1 0 -1.216086 -2.243133 -0.092779 11 6 0 1.448029 -0.281689 -1.933672 12 1 0 2.520943 -0.405744 -1.844195 13 1 0 1.123752 0.706762 -2.198593 14 6 0 0.621447 -1.347562 -1.925678 15 1 0 -0.417144 -1.283851 -2.181059 16 1 0 0.999087 -2.360239 -1.845900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073899 0.000000 3 H 1.084836 1.786989 0.000000 4 C 1.351019 2.157738 2.119921 0.000000 5 H 2.123740 3.103618 2.459668 1.089438 0.000000 6 C 2.447451 2.790601 3.433220 1.443599 2.163202 7 H 3.390653 3.857619 4.276043 2.164661 2.421889 8 C 2.879125 2.716570 3.962906 2.443989 3.387086 9 H 2.705962 2.152659 3.745414 2.774348 3.841838 10 H 3.963415 3.754136 5.046648 3.430642 4.273939 11 C 2.201393 2.057311 2.761459 2.878661 3.680427 12 H 2.522525 2.070476 2.826838 3.555620 4.373576 13 H 2.153575 2.499131 2.466725 2.661135 3.180680 14 C 2.956343 2.671209 3.800503 3.202765 4.105371 15 H 3.448968 3.412989 4.335926 3.279394 4.036063 16 H 3.685290 3.114337 4.536330 4.040510 5.025921 6 7 8 9 10 6 C 0.000000 7 H 1.088968 0.000000 8 C 1.351027 2.124346 0.000000 9 H 2.148011 3.095521 1.074531 0.000000 10 H 2.119339 2.460956 1.084803 1.789531 0.000000 11 C 3.195495 4.095877 2.938443 2.677534 3.785982 12 H 4.025584 5.010367 3.662843 3.110151 4.517614 13 H 3.265741 4.016796 3.425552 3.414552 4.314067 14 C 2.878900 3.681246 2.182183 2.065245 2.745559 15 H 2.658996 3.180397 2.120769 2.494946 2.432991 16 H 3.568871 4.386012 2.524111 2.102768 2.827391 11 12 13 14 15 11 C 0.000000 12 H 1.083762 0.000000 13 H 1.073486 1.820826 0.000000 14 C 1.348847 2.121732 2.132379 0.000000 15 H 2.131760 3.084948 2.517381 1.071424 0.000000 16 H 2.128292 2.477115 3.089730 1.083740 1.810153 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 0.425278 -1.434312 0.439009 2 1 0 -0.189013 -1.090418 1.249961 3 1 0 0.450403 -2.517520 0.385173 4 6 0 1.348213 -0.691937 -0.210854 5 1 0 2.069583 -1.163266 -0.877450 6 6 0 1.313947 0.751256 -0.211819 7 1 0 2.011939 1.257937 -0.876600 8 6 0 0.349808 1.443818 0.433214 9 1 0 -0.217199 1.062021 1.262281 10 1 0 0.328736 2.527656 0.392631 11 6 0 -1.529965 -0.705054 -0.261950 12 1 0 -2.092773 -1.285563 0.459713 13 1 0 -1.103530 -1.270212 -1.068872 14 6 0 -1.562707 0.643318 -0.247531 15 1 0 -1.164311 1.246253 -1.038544 16 1 0 -2.161279 1.190578 0.471294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4979301 3.6377797 2.2797631 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 143.5160377370 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998967 -0.002133 -0.004621 -0.045156 Ang= -5.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119788533144 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001397106 0.018088494 0.032700058 2 1 0.002275056 -0.004656136 0.008579074 3 1 0.000125660 -0.000129063 -0.004397126 4 6 -0.000108244 -0.000450201 -0.003600229 5 1 -0.000531812 0.000739013 0.000734617 6 6 0.000196607 0.001399991 -0.004531748 7 1 -0.000915974 0.000546461 0.000438276 8 6 -0.016820512 -0.006421508 0.037148709 9 1 0.005316769 -0.001803116 0.007132342 10 1 0.000262849 -0.000244757 -0.005408228 11 6 0.002354975 -0.013056932 -0.024981100 12 1 0.000405877 0.001687074 -0.000000160 13 1 -0.000678652 0.004018027 -0.008745437 14 6 0.012758898 0.000376280 -0.025744021 15 1 -0.005525348 0.000183005 -0.010352632 16 1 -0.000513255 -0.000276632 0.001027607 ------------------------------------------------------------------- Cartesian Forces: Max 0.037148709 RMS 0.010441939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014023691 RMS 0.003293437 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.31D-02 DEPred=-8.57D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 8.4853D-01 2.7015D+00 Trust test= 1.53D+00 RLast= 9.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01617 0.01985 0.02071 0.02284 0.02547 Eigenvalues --- 0.02584 0.02616 0.04028 0.04369 0.04510 Eigenvalues --- 0.05261 0.05497 0.06465 0.07658 0.08407 Eigenvalues --- 0.08855 0.09132 0.09544 0.10627 0.11568 Eigenvalues --- 0.11805 0.12599 0.14570 0.15765 0.16007 Eigenvalues --- 0.18516 0.30429 0.30970 0.31677 0.33084 Eigenvalues --- 0.33832 0.34321 0.34326 0.34510 0.35817 Eigenvalues --- 0.35932 0.35942 0.52542 0.54791 0.64769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.33942166D-03 EMin= 1.61665643D-02 Quartic linear search produced a step of 0.25393. Iteration 1 RMS(Cart)= 0.02747514 RMS(Int)= 0.00124607 Iteration 2 RMS(Cart)= 0.00092622 RMS(Int)= 0.00098202 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00098202 Iteration 1 RMS(Cart)= 0.00008253 RMS(Int)= 0.00009338 Iteration 2 RMS(Cart)= 0.00004462 RMS(Int)= 0.00010433 Iteration 3 RMS(Cart)= 0.00002413 RMS(Int)= 0.00011773 Iteration 4 RMS(Cart)= 0.00001304 RMS(Int)= 0.00012647 Iteration 5 RMS(Cart)= 0.00000705 RMS(Int)= 0.00013155 Iteration 6 RMS(Cart)= 0.00000381 RMS(Int)= 0.00013438 Iteration 7 RMS(Cart)= 0.00000206 RMS(Int)= 0.00013593 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00013678 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00013724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02938 0.00621 -0.00289 0.00664 0.00350 2.03288 R2 2.05004 0.00012 0.00136 0.00074 0.00210 2.05214 R3 2.55306 0.00239 0.00051 0.00930 0.00988 2.56294 R4 4.16003 0.01258 0.00000 0.00000 0.00000 4.16003 R5 4.06967 0.01020 0.06348 0.07207 0.13549 4.20516 R6 3.88776 0.00930 0.03168 0.05910 0.09192 3.97967 R7 3.91263 0.00410 0.02449 0.00175 0.02643 3.93907 R8 2.05874 0.00092 -0.00228 0.00368 0.00140 2.06014 R9 2.72801 0.00423 -0.00539 0.00739 0.00210 2.73011 R10 2.05785 0.00102 -0.00254 0.00411 0.00157 2.05942 R11 2.55307 0.00364 -0.00012 0.01280 0.01273 2.56580 R12 2.03057 0.00542 -0.00270 0.00794 0.00518 2.03575 R13 2.04998 0.00015 0.00123 0.00096 0.00218 2.05216 R14 4.12373 0.01402 0.00000 0.00000 0.00000 4.12373 R15 4.00767 0.01218 0.07345 0.08476 0.15840 4.16607 R16 3.90275 0.01125 0.04467 0.06788 0.11455 4.01730 R17 2.04801 -0.00071 0.00044 0.00335 0.00361 2.05162 R18 2.02860 0.00467 -0.00355 0.00569 0.00274 2.03134 R19 2.54895 0.00391 0.00168 0.01591 0.01748 2.56643 R20 2.02470 0.00572 -0.00386 0.00741 0.00423 2.02893 R21 2.04797 0.00016 -0.00032 0.00159 0.00127 2.04925 A1 1.95031 0.00058 -0.00143 0.00451 0.00321 1.95353 A2 2.18713 -0.00115 -0.00196 -0.00544 -0.01093 2.17620 A3 1.66922 -0.00148 0.01211 0.02524 0.03640 1.70562 A4 2.10479 0.00150 -0.00526 0.01220 0.00665 2.11144 A5 1.62861 -0.00107 -0.01178 -0.03730 -0.04880 1.57981 A6 1.67729 -0.00047 0.03640 -0.02486 0.01264 1.68993 A7 1.44836 0.00113 -0.01423 -0.02879 -0.04300 1.40536 A8 1.77987 -0.00043 -0.01237 -0.03069 -0.04311 1.73677 A9 2.10474 -0.00058 -0.00270 0.00129 -0.00107 2.10367 A10 2.13346 0.00163 -0.00672 0.00467 -0.00406 2.12941 A11 2.03512 -0.00103 0.00716 -0.00507 0.00239 2.03751 A12 2.03795 -0.00127 0.00767 -0.00667 0.00136 2.03931 A13 2.12833 0.00167 -0.00751 0.00536 -0.00417 2.12416 A14 2.10640 -0.00034 -0.00253 0.00243 0.00022 2.10662 A15 2.16857 -0.00136 -0.00570 -0.00504 -0.01556 2.15300 A16 2.10385 0.00221 -0.00575 0.01709 0.01059 2.11444 A17 1.70158 -0.00095 0.04098 -0.03284 0.00950 1.71109 A18 1.95370 0.00061 -0.00057 0.00615 0.00618 1.95988 A19 1.69674 -0.00111 0.01843 0.03033 0.04780 1.74454 A20 1.62407 -0.00194 -0.01598 -0.04776 -0.06335 1.56072 A21 1.42201 0.00120 -0.02023 -0.03267 -0.05298 1.36903 A22 1.76692 -0.00082 0.02975 0.03390 0.06345 1.83037 A23 1.76727 0.00048 0.00017 0.00152 0.00172 1.76899 A24 2.00957 -0.00182 0.00667 -0.01139 -0.00479 2.00478 A25 2.11266 0.00193 -0.00771 0.00068 -0.00729 2.10536 A26 2.14595 0.00028 -0.00244 0.00788 0.00266 2.14861 A27 1.36516 0.00117 -0.02849 -0.03344 -0.06114 1.30402 A28 1.76671 -0.00004 -0.01182 -0.00562 -0.01767 1.74904 A29 1.75523 -0.00092 0.03426 0.04067 0.07472 1.82994 A30 1.34135 -0.00030 0.00962 -0.01760 -0.00793 1.33342 A31 2.14793 0.00015 -0.00080 0.00811 0.00570 2.15364 A32 2.12386 0.00040 -0.00648 -0.00287 -0.00952 2.11433 A33 1.99423 -0.00030 0.00327 -0.00951 -0.00835 1.98588 A34 1.37510 0.00084 -0.03323 -0.03965 -0.07175 1.30335 D1 -1.80161 0.00173 0.00739 0.02474 0.03226 -1.76935 D2 -1.38410 0.00154 0.00063 0.02159 0.02258 -1.36152 D3 1.64426 -0.00193 0.05305 -0.01839 0.03454 1.67880 D4 2.06177 -0.00212 0.04629 -0.02154 0.02487 2.08663 D5 -0.12875 0.00004 -0.00056 -0.00474 -0.00535 -0.13410 D6 0.28876 -0.00015 -0.00732 -0.00790 -0.01502 0.27374 D7 2.91951 0.00191 -0.03471 -0.00195 -0.03622 2.88329 D8 -0.37767 0.00199 -0.06175 0.00461 -0.05609 -0.43375 D9 0.10712 -0.00184 0.01441 -0.04703 -0.03282 0.07431 D10 3.09314 -0.00177 -0.01263 -0.04046 -0.05268 3.04045 D11 -1.59476 -0.00057 0.00646 0.00976 0.01573 -1.57903 D12 1.39125 -0.00050 -0.02058 0.01633 -0.00414 1.38712 D13 0.25214 -0.00008 0.00431 0.01352 0.01899 0.27114 D14 2.21124 0.00022 0.00295 0.01581 0.01845 2.22969 D15 -1.95557 0.00150 0.00082 0.01892 0.01909 -1.93648 D16 0.26441 -0.00003 0.00653 0.01510 0.02330 0.28772 D17 -1.95617 -0.00020 -0.00129 -0.00773 -0.00813 -1.96430 D18 -2.99359 0.00012 0.02616 -0.00106 0.02498 -2.96862 D19 -0.00631 0.00052 0.00012 0.00728 0.00718 0.00087 D20 -0.00174 0.00022 -0.00010 0.00575 0.00556 0.00382 D21 2.98554 0.00062 -0.02614 0.01410 -0.01224 2.97331 D22 0.41816 -0.00246 0.06708 -0.01392 0.05144 0.46959 D23 -3.10914 0.00244 0.01015 0.04680 0.05684 -3.05230 D24 -1.39792 0.00005 0.01590 -0.02609 -0.01006 -1.40798 D25 -2.88370 -0.00211 0.04032 -0.00602 0.03304 -2.85066 D26 -0.12781 0.00279 -0.01661 0.05469 0.03845 -0.08936 D27 1.58341 0.00039 -0.01086 -0.01820 -0.02845 1.55496 D28 -1.68776 0.00237 -0.06251 0.02159 -0.04019 -1.72796 D29 1.81067 -0.00252 -0.00947 -0.03699 -0.04655 1.76411 D30 0.13080 -0.00004 0.00028 0.00138 0.00159 0.13238 D31 1.94416 -0.00188 -0.00196 -0.01292 -0.01275 1.93141 D32 -0.25626 0.00006 -0.00451 -0.00713 -0.01246 -0.26871 D33 -2.22105 -0.00013 -0.00419 -0.00910 -0.01192 -2.23297 D34 1.95433 -0.00018 0.00142 0.01396 0.01349 1.96783 D35 -0.26358 0.00003 -0.00650 -0.00856 -0.01624 -0.27981 D36 -2.23030 0.00021 -0.00233 0.01022 0.00595 -2.22435 D37 -0.13252 -0.00005 -0.00142 -0.00597 -0.00821 -0.14073 D38 -1.51248 0.00261 -0.01304 0.00865 -0.00450 -1.51698 D39 1.81297 0.00007 0.01996 0.02593 0.04654 1.85951 D40 0.01241 0.00036 0.00196 -0.00339 -0.00102 0.01140 D41 1.94325 -0.00077 0.03625 0.04796 0.08414 2.02739 D42 -1.40784 0.00070 -0.00151 0.02103 0.01958 -1.38825 D43 1.40309 -0.00140 -0.00034 -0.03224 -0.03244 1.37065 D44 -2.94925 -0.00253 0.03395 0.01910 0.05271 -2.89654 D45 -0.01715 -0.00106 -0.00382 -0.00782 -0.01185 -0.02900 D46 -1.93290 0.00090 -0.03479 -0.05167 -0.08598 -2.01888 D47 -0.00207 -0.00023 -0.00050 -0.00033 -0.00082 -0.00289 D48 2.93003 0.00124 -0.03827 -0.02725 -0.06538 2.86465 D49 0.13348 -0.00006 0.00095 0.00234 0.00404 0.13752 D50 -1.80318 0.00062 -0.00926 -0.02539 -0.03558 -1.83876 D51 1.53376 -0.00082 0.02625 -0.00084 0.02499 1.55874 Item Value Threshold Converged? Maximum Force 0.005504 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.137627 0.001800 NO RMS Displacement 0.027570 0.001200 NO Predicted change in Energy=-2.750162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267315 0.847843 -0.044726 2 1 0 1.832402 -0.051878 0.123870 3 1 0 1.908967 1.719817 -0.129715 4 6 0 -0.062089 0.979567 0.189236 5 1 0 -0.522502 1.967006 0.227610 6 6 0 -0.956504 -0.154978 0.184530 7 1 0 -2.024401 0.060119 0.215947 8 6 0 -0.509850 -1.414760 -0.054150 9 1 0 0.496594 -1.736214 0.156219 10 1 0 -1.199956 -2.249137 -0.137044 11 6 0 1.435161 -0.272057 -1.932524 12 1 0 2.506578 -0.403877 -1.816897 13 1 0 1.132935 0.705695 -2.261387 14 6 0 0.601895 -1.344481 -1.930586 15 1 0 -0.420910 -1.298707 -2.253888 16 1 0 0.987411 -2.354077 -1.840880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075754 0.000000 3 H 1.085945 1.791388 0.000000 4 C 1.356247 2.158066 2.129497 0.000000 5 H 2.128412 3.103583 2.469984 1.090178 0.000000 6 C 2.450220 2.791470 3.438681 1.444712 2.166340 7 H 3.394680 3.859528 4.283160 2.167202 2.427356 8 C 2.877113 2.715747 3.960044 2.447965 3.393507 9 H 2.704023 2.149981 3.744423 2.772848 3.841548 10 H 3.960712 3.753827 5.041631 3.438856 4.285765 11 C 2.201392 2.105952 2.728035 2.882739 3.675871 12 H 2.498633 2.084465 2.777373 3.540698 4.356194 13 H 2.225275 2.598581 2.484893 2.740190 3.244454 14 C 2.967413 2.721353 3.787017 3.214922 4.109504 15 H 3.512575 3.505101 4.364851 3.359783 4.102809 16 H 3.681957 3.142351 4.513752 4.041782 5.022972 6 7 8 9 10 6 C 0.000000 7 H 1.089797 0.000000 8 C 1.357763 2.131218 0.000000 9 H 2.147697 3.096094 1.077272 0.000000 10 H 2.132647 2.477292 1.085957 1.796490 0.000000 11 C 3.196198 4.085932 2.935493 2.717997 3.751857 12 H 4.007568 4.987737 3.637031 3.115822 4.468253 13 H 3.330019 4.064815 3.473754 3.494663 4.322759 14 C 2.883963 3.671231 2.182184 2.125864 2.698493 15 H 2.746063 3.243097 2.204592 2.615691 2.447705 16 H 3.566108 4.373773 2.513266 2.147337 2.774643 11 12 13 14 15 11 C 0.000000 12 H 1.085671 0.000000 13 H 1.074938 1.820884 0.000000 14 C 1.358098 2.127318 2.143515 0.000000 15 H 2.145294 3.092228 2.536163 1.073662 0.000000 16 H 2.131592 2.472190 3.091959 1.084414 1.807692 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 0.461852 -1.426039 0.439693 2 1 0 -0.119196 -1.097259 1.283217 3 1 0 0.474898 -2.508470 0.353376 4 6 0 1.370908 -0.662481 -0.216053 5 1 0 2.089209 -1.119009 -0.897312 6 6 0 1.300653 0.780522 -0.216875 7 1 0 1.967695 1.305302 -0.900482 8 6 0 0.318373 1.447493 0.441757 9 1 0 -0.190880 1.051421 1.304488 10 1 0 0.225554 2.526970 0.368158 11 6 0 -1.510506 -0.739833 -0.256762 12 1 0 -2.034211 -1.325734 0.492327 13 1 0 -1.143941 -1.302811 -1.095914 14 6 0 -1.578494 0.616521 -0.246217 15 1 0 -1.270016 1.230099 -1.071513 16 1 0 -2.175832 1.142396 0.490394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4730900 3.6151345 2.2752235 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 143.1842355123 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.000561 -0.003407 -0.011323 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115674350276 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001159212 0.015695604 0.028179391 2 1 0.001353163 -0.003850729 0.006390112 3 1 -0.000971378 -0.000884696 -0.002977722 4 6 0.001506302 -0.003540127 -0.005146711 5 1 -0.000310083 0.000004748 0.000475986 6 6 0.003790848 -0.001105097 -0.006111392 7 1 -0.000038753 0.000292250 0.000181575 8 6 -0.014925791 -0.002059685 0.031471517 9 1 0.003895540 -0.001134007 0.004589254 10 1 0.000806203 0.001359349 -0.003476867 11 6 -0.002197457 -0.016974189 -0.022497175 12 1 -0.000835831 0.001788587 0.000517025 13 1 -0.001174020 0.002622227 -0.004997727 14 6 0.014939084 0.006237608 -0.022803560 15 1 -0.003701357 0.001306791 -0.006185434 16 1 -0.000977258 0.000241366 0.002391727 ------------------------------------------------------------------- Cartesian Forces: Max 0.031471517 RMS 0.009301746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010870541 RMS 0.002629362 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.11D-03 DEPred=-2.75D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 1.4270D+00 1.1962D+00 Trust test= 1.50D+00 RLast= 3.99D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.01610 0.02070 0.02251 0.02551 Eigenvalues --- 0.02561 0.02602 0.03891 0.04323 0.04432 Eigenvalues --- 0.04855 0.05265 0.06081 0.07593 0.08072 Eigenvalues --- 0.08883 0.09368 0.09747 0.10243 0.11547 Eigenvalues --- 0.11718 0.12338 0.14256 0.15707 0.15974 Eigenvalues --- 0.18327 0.30443 0.30740 0.31907 0.33390 Eigenvalues --- 0.33891 0.34321 0.34374 0.34847 0.35822 Eigenvalues --- 0.35942 0.36193 0.52458 0.54927 0.71641 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.36134910D-03 EMin= 1.20194908D-02 Quartic linear search produced a step of 1.49034. Iteration 1 RMS(Cart)= 0.05057357 RMS(Int)= 0.00895892 Iteration 2 RMS(Cart)= 0.00774371 RMS(Int)= 0.00175203 Iteration 3 RMS(Cart)= 0.00003331 RMS(Int)= 0.00175172 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00175172 Iteration 1 RMS(Cart)= 0.00014106 RMS(Int)= 0.00015524 Iteration 2 RMS(Cart)= 0.00007569 RMS(Int)= 0.00017347 Iteration 3 RMS(Cart)= 0.00004062 RMS(Int)= 0.00019558 Iteration 4 RMS(Cart)= 0.00002180 RMS(Int)= 0.00020989 Iteration 5 RMS(Cart)= 0.00001170 RMS(Int)= 0.00021813 Iteration 6 RMS(Cart)= 0.00000628 RMS(Int)= 0.00022269 Iteration 7 RMS(Cart)= 0.00000337 RMS(Int)= 0.00022518 Iteration 8 RMS(Cart)= 0.00000181 RMS(Int)= 0.00022652 Iteration 9 RMS(Cart)= 0.00000097 RMS(Int)= 0.00022725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00447 0.00522 0.00308 0.00772 2.04060 R2 2.05214 -0.00105 0.00312 -0.00694 -0.00382 2.04832 R3 2.56294 -0.00299 0.01472 -0.01091 0.00279 2.56573 R4 4.16003 0.00986 0.00000 0.00000 0.00000 4.16003 R5 4.20516 0.00766 0.20193 0.04775 0.24921 4.45437 R6 3.97967 0.00773 0.13699 0.05456 0.19366 4.17334 R7 3.93907 0.00323 0.03940 -0.01077 0.02997 3.96904 R8 2.06014 0.00015 0.00208 -0.00116 0.00093 2.06107 R9 2.73011 -0.00098 0.00313 -0.02645 -0.02498 2.70513 R10 2.05942 0.00010 0.00233 -0.00171 0.00063 2.06004 R11 2.56580 -0.00341 0.01897 -0.01522 0.00305 2.56885 R12 2.03575 0.00352 0.00772 0.00214 0.00980 2.04555 R13 2.05216 -0.00129 0.00325 -0.00850 -0.00525 2.04692 R14 4.12373 0.01087 0.00000 0.00000 0.00000 4.12373 R15 4.16607 0.00898 0.23607 0.05696 0.29282 4.45890 R16 4.01730 0.00892 0.17072 0.05589 0.23020 4.24750 R17 2.05162 -0.00136 0.00538 -0.00346 0.00093 2.05255 R18 2.03134 0.00270 0.00409 0.00182 0.00792 2.03926 R19 2.56643 -0.00540 0.02605 -0.01860 0.00911 2.57555 R20 2.02893 0.00332 0.00630 0.00260 0.01086 2.03978 R21 2.04925 -0.00037 0.00190 -0.00173 0.00017 2.04941 A1 1.95353 0.00080 0.00479 0.00732 0.01362 1.96715 A2 2.17620 -0.00067 -0.01629 0.00471 -0.01215 2.16404 A3 1.70562 -0.00114 0.05425 0.02455 0.07640 1.78202 A4 2.11144 0.00079 0.00991 -0.00047 0.00810 2.11954 A5 1.57981 -0.00057 -0.07272 -0.02133 -0.09288 1.48693 A6 1.68993 -0.00114 0.01884 -0.03882 -0.01864 1.67129 A7 1.40536 0.00084 -0.06408 -0.02546 -0.08827 1.31709 A8 1.73677 -0.00069 -0.06424 -0.03139 -0.09695 1.63982 A9 2.10367 -0.00030 -0.00159 0.00628 0.00605 2.10972 A10 2.12941 0.00121 -0.00605 -0.00110 -0.01025 2.11916 A11 2.03751 -0.00084 0.00356 -0.00244 0.00250 2.04001 A12 2.03931 -0.00105 0.00203 -0.00127 0.00194 2.04125 A13 2.12416 0.00156 -0.00621 -0.00124 -0.01020 2.11396 A14 2.10662 -0.00040 0.00033 0.00487 0.00642 2.11304 A15 2.15300 -0.00025 -0.02320 0.00946 -0.01432 2.13869 A16 2.11444 0.00088 0.01578 -0.00126 0.01127 2.12571 A17 1.71109 -0.00169 0.01417 -0.05089 -0.03476 1.67632 A18 1.95988 0.00070 0.00921 0.00901 0.02083 1.98070 A19 1.74454 -0.00099 0.07124 0.02638 0.09488 1.83942 A20 1.56072 -0.00093 -0.09441 -0.02161 -0.11507 1.44565 A21 1.36903 0.00104 -0.07896 -0.02551 -0.10337 1.26566 A22 1.83037 -0.00087 0.09456 0.02287 0.11588 1.94625 A23 1.76899 0.00007 0.00256 -0.01027 -0.00850 1.76049 A24 2.00478 -0.00142 -0.00714 -0.00435 -0.00956 1.99522 A25 2.10536 0.00200 -0.01087 0.00779 -0.00446 2.10090 A26 2.14861 0.00000 0.00396 0.00008 0.00006 2.14866 A27 1.30402 0.00126 -0.09112 -0.02147 -0.11059 1.19343 A28 1.74904 0.00021 -0.02634 -0.00748 -0.03518 1.71385 A29 1.82994 -0.00109 0.11136 0.02818 0.13820 1.96814 A30 1.33342 -0.00080 -0.01182 -0.03616 -0.04668 1.28675 A31 2.15364 -0.00023 0.00850 -0.00336 0.00266 2.15629 A32 2.11433 0.00070 -0.01419 0.00753 -0.00904 2.10530 A33 1.98588 0.00000 -0.01244 -0.00041 -0.01306 1.97282 A34 1.30335 0.00112 -0.10693 -0.02566 -0.12979 1.17356 D1 -1.76935 0.00118 0.04808 0.01360 0.06143 -1.70792 D2 -1.36152 0.00096 0.03366 0.01297 0.04839 -1.31312 D3 1.67880 -0.00227 0.05148 -0.02729 0.02339 1.70219 D4 2.08663 -0.00249 0.03706 -0.02792 0.01036 2.09699 D5 -0.13410 0.00022 -0.00797 0.00165 -0.00616 -0.14026 D6 0.27374 0.00000 -0.02239 0.00102 -0.01920 0.25454 D7 2.88329 0.00213 -0.05398 0.01136 -0.04129 2.84200 D8 -0.43375 0.00250 -0.08359 0.02998 -0.05237 -0.48613 D9 0.07431 -0.00158 -0.04891 -0.03437 -0.08296 -0.00865 D10 3.04045 -0.00121 -0.07852 -0.01576 -0.09404 2.94641 D11 -1.57903 -0.00035 0.02345 0.01462 0.03662 -1.54241 D12 1.38712 0.00003 -0.00616 0.03323 0.02554 1.41265 D13 0.27114 -0.00033 0.02831 0.00060 0.03136 0.30250 D14 2.22969 0.00032 0.02750 0.00640 0.03145 2.26114 D15 -1.93648 0.00094 0.02845 -0.00042 0.02932 -1.90716 D16 0.28772 -0.00035 0.03473 0.00028 0.03900 0.32672 D17 -1.96430 0.00002 -0.01211 -0.00547 -0.01876 -1.98306 D18 -2.96862 -0.00019 0.03722 -0.01187 0.02556 -2.94306 D19 0.00087 0.00049 0.01071 0.00403 0.01473 0.01560 D20 0.00382 0.00021 0.00828 0.00691 0.01530 0.01912 D21 2.97331 0.00089 -0.01824 0.02281 0.00447 2.97778 D22 0.46959 -0.00289 0.07666 -0.03614 0.03921 0.50880 D23 -3.05230 0.00166 0.08472 0.02214 0.10733 -2.94497 D24 -1.40798 -0.00032 -0.01499 -0.03504 -0.04831 -1.45628 D25 -2.85066 -0.00224 0.04925 -0.02026 0.02741 -2.82324 D26 -0.08936 0.00231 0.05731 0.03801 0.09553 0.00618 D27 1.55496 0.00033 -0.04240 -0.01917 -0.06010 1.49486 D28 -1.72796 0.00276 -0.05990 0.03400 -0.02488 -1.75284 D29 1.76411 -0.00149 -0.06938 -0.01766 -0.08674 1.67737 D30 0.13238 -0.00019 0.00236 -0.00683 -0.00426 0.12812 D31 1.93141 -0.00085 -0.01900 0.01187 -0.00817 1.92324 D32 -0.26871 0.00025 -0.01856 0.01015 -0.01008 -0.27879 D33 -2.23297 -0.00023 -0.01777 0.00337 -0.00855 -2.24152 D34 1.96783 -0.00036 0.02011 0.01547 0.03537 2.00320 D35 -0.27981 0.00029 -0.02420 0.01037 -0.01654 -0.29635 D36 -2.22435 0.00027 0.00887 0.02206 0.03195 -2.19239 D37 -0.14073 0.00014 -0.01224 0.00103 -0.01296 -0.15370 D38 -1.51698 0.00252 -0.00671 0.02427 0.02095 -1.49604 D39 1.85951 -0.00048 0.06936 0.00659 0.08003 1.93954 D40 0.01140 0.00019 -0.00151 -0.00541 -0.00590 0.00550 D41 2.02739 -0.00118 0.12540 0.02348 0.14887 2.17626 D42 -1.38825 0.00094 0.02918 0.04070 0.06920 -1.31905 D43 1.37065 -0.00144 -0.04835 -0.04402 -0.09100 1.27965 D44 -2.89654 -0.00281 0.07856 -0.01512 0.06377 -2.83278 D45 -0.02900 -0.00069 -0.01766 0.00209 -0.01590 -0.04490 D46 -2.01888 0.00126 -0.12814 -0.02700 -0.15411 -2.17300 D47 -0.00289 -0.00010 -0.00123 0.00190 0.00065 -0.00224 D48 2.86465 0.00202 -0.09744 0.01911 -0.07902 2.78563 D49 0.13752 -0.00021 0.00602 -0.00649 0.00150 0.13902 D50 -1.83876 0.00055 -0.05303 -0.01806 -0.07527 -1.91403 D51 1.55874 -0.00154 0.03724 -0.03532 -0.00133 1.55741 Item Value Threshold Converged? Maximum Force 0.004306 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.218329 0.001800 NO RMS Displacement 0.054152 0.001200 NO Predicted change in Energy=-3.631233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278864 0.822441 -0.012146 2 1 0 1.833938 -0.073418 0.223175 3 1 0 1.920296 1.679193 -0.183719 4 6 0 -0.054329 0.967097 0.200191 5 1 0 -0.515324 1.955486 0.211532 6 6 0 -0.937855 -0.159173 0.191605 7 1 0 -2.007292 0.051803 0.178442 8 6 0 -0.468713 -1.418635 -0.012277 9 1 0 0.531237 -1.720534 0.271753 10 1 0 -1.134475 -2.252267 -0.199629 11 6 0 1.392645 -0.245317 -1.933882 12 1 0 2.455690 -0.383426 -1.758917 13 1 0 1.133281 0.710634 -2.362139 14 6 0 0.550228 -1.316697 -1.939267 15 1 0 -0.439967 -1.294767 -2.368394 16 1 0 0.934820 -2.322535 -1.810710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079837 0.000000 3 H 1.083926 1.801296 0.000000 4 C 1.357724 2.156097 2.133919 0.000000 5 H 2.133760 3.104130 2.482902 1.090669 0.000000 6 C 2.432883 2.773299 3.418988 1.431494 2.156551 7 H 3.380684 3.843531 4.266790 2.156918 2.418899 8 C 2.841909 2.677172 3.915775 2.430756 3.381858 9 H 2.665758 2.100567 3.700687 2.751612 3.822570 10 H 3.913206 3.706430 4.978780 3.419192 4.272890 11 C 2.201391 2.208435 2.654284 2.849201 3.617552 12 H 2.426982 2.100326 2.649961 3.458643 4.263813 13 H 2.357152 2.790969 2.510580 2.835794 3.300203 14 C 2.969953 2.805319 3.732880 3.187238 4.058143 15 H 3.604005 3.657673 4.380420 3.444179 4.150403 16 H 3.639240 3.162851 4.430811 3.980429 4.949126 6 7 8 9 10 6 C 0.000000 7 H 1.090128 0.000000 8 C 1.359378 2.136771 0.000000 9 H 2.145344 3.097421 1.082458 0.000000 10 H 2.138403 2.492687 1.083182 1.810950 0.000000 11 C 3.155367 4.013696 2.921282 2.789823 3.663580 12 H 3.920583 4.884771 3.560132 3.100806 4.337422 13 H 3.401144 4.092897 3.552749 3.634615 4.312535 14 C 2.845148 3.591433 2.182183 2.247678 2.596123 15 H 2.844479 3.279654 2.359546 2.845153 2.470362 16 H 3.492321 4.272028 2.453833 2.204980 2.623452 11 12 13 14 15 11 C 0.000000 12 H 1.086164 0.000000 13 H 1.079128 1.819234 0.000000 14 C 1.362920 2.129391 2.151475 0.000000 15 H 2.156064 3.096262 2.548879 1.079406 0.000000 16 H 2.130635 2.464928 3.089268 1.084503 1.804815 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 0.524533 -1.395651 0.461583 2 1 0 0.015673 -1.078192 1.359540 3 1 0 0.501293 -2.470721 0.325276 4 6 0 1.376566 -0.610309 -0.246016 5 1 0 2.069034 -1.044534 -0.968162 6 6 0 1.251434 0.815705 -0.245837 7 1 0 1.843011 1.363756 -0.979360 8 6 0 0.283269 1.435943 0.479332 9 1 0 -0.116775 1.017909 1.394170 10 1 0 0.061219 2.488497 0.352428 11 6 0 -1.467213 -0.785944 -0.250685 12 1 0 -1.900651 -1.374692 0.552595 13 1 0 -1.212459 -1.355218 -1.131335 14 6 0 -1.583258 0.572026 -0.249812 15 1 0 -1.428496 1.184481 -1.125063 16 1 0 -2.143833 1.078093 0.528518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4675354 3.6393313 2.3248204 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 143.2859445278 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.000404 -0.009245 -0.017051 Ang= -2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111288909384 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002478714 0.011902428 0.016775581 2 1 0.000209974 -0.001978920 0.003451928 3 1 -0.000406584 -0.000175538 0.000494378 4 6 0.002427435 0.002195031 -0.002900553 5 1 0.000348490 0.000363215 -0.000283646 6 6 -0.001500211 -0.003698484 -0.003471811 7 1 -0.000265674 -0.000474617 -0.000261508 8 6 -0.009604513 -0.004429109 0.017226456 9 1 0.001258898 -0.000657940 0.001392946 10 1 -0.000049806 0.000306593 0.001197134 11 6 -0.002161429 -0.014035332 -0.018395839 12 1 -0.000936762 0.001550381 0.000121787 13 1 -0.001754159 0.000803895 0.000239434 14 6 0.012362978 0.005642981 -0.018353133 15 1 -0.001165581 0.002627626 -0.000164185 16 1 -0.001241771 0.000057792 0.002931031 ------------------------------------------------------------------- Cartesian Forces: Max 0.018395839 RMS 0.006446174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008129033 RMS 0.001951092 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.39D-03 DEPred=-3.63D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 2.0117D+00 2.1854D+00 Trust test= 1.21D+00 RLast= 7.28D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01084 0.01564 0.02072 0.02227 0.02556 Eigenvalues --- 0.02574 0.02577 0.03607 0.04056 0.04462 Eigenvalues --- 0.04631 0.05251 0.06062 0.07549 0.07909 Eigenvalues --- 0.08998 0.09510 0.10221 0.10687 0.11509 Eigenvalues --- 0.11799 0.12388 0.14034 0.15673 0.15990 Eigenvalues --- 0.18186 0.30104 0.30189 0.32498 0.33784 Eigenvalues --- 0.34321 0.34379 0.34633 0.35181 0.35827 Eigenvalues --- 0.35942 0.36325 0.52432 0.54932 0.71387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.34844938D-03 EMin= 1.08434471D-02 Quartic linear search produced a step of 0.17391. Iteration 1 RMS(Cart)= 0.02381440 RMS(Int)= 0.00042976 Iteration 2 RMS(Cart)= 0.00040530 RMS(Int)= 0.00029582 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029582 Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00002190 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00002763 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00002975 Iteration 5 RMS(Cart)= 0.00000178 RMS(Int)= 0.00003101 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04060 0.00245 0.00134 0.00435 0.00571 2.04630 R2 2.04832 -0.00046 -0.00066 -0.00132 -0.00199 2.04634 R3 2.56573 -0.00019 0.00049 0.00275 0.00306 2.56879 R4 4.16003 0.00751 0.00000 0.00000 0.00000 4.16002 R5 4.45437 0.00377 0.04334 0.00362 0.04701 4.50138 R6 4.17334 0.00507 0.03368 0.02612 0.05989 4.23323 R7 3.96904 0.00235 0.00521 0.00003 0.00564 3.97468 R8 2.06107 0.00018 0.00016 0.00145 0.00161 2.06267 R9 2.70513 0.00572 -0.00434 0.01846 0.01390 2.71903 R10 2.06004 0.00017 0.00011 0.00155 0.00165 2.06170 R11 2.56885 -0.00064 0.00053 0.00193 0.00240 2.57126 R12 2.04555 0.00126 0.00170 0.00306 0.00480 2.05035 R13 2.04692 -0.00041 -0.00091 -0.00105 -0.00196 2.04496 R14 4.12373 0.00813 0.00000 0.00000 0.00000 4.12373 R15 4.45890 0.00424 0.05093 0.00536 0.05636 4.51526 R16 4.24750 0.00527 0.04003 0.02154 0.06190 4.30940 R17 2.05255 -0.00099 0.00016 -0.00172 -0.00172 2.05083 R18 2.03926 0.00077 0.00138 0.00421 0.00580 2.04506 R19 2.57555 -0.00511 0.00158 -0.00537 -0.00357 2.57198 R20 2.03978 0.00085 0.00189 0.00559 0.00762 2.04740 R21 2.04941 -0.00015 0.00003 0.00017 0.00020 2.04962 A1 1.96715 0.00046 0.00237 0.00416 0.00656 1.97370 A2 2.16404 -0.00021 -0.00211 -0.00147 -0.00353 2.16051 A3 1.78202 -0.00133 0.01329 0.01394 0.02682 1.80884 A4 2.11954 0.00025 0.00141 0.00239 0.00331 2.12285 A5 1.48693 0.00104 -0.01615 0.00712 -0.00884 1.47810 A6 1.67129 -0.00128 -0.00324 -0.03577 -0.03889 1.63240 A7 1.31709 0.00124 -0.01535 -0.01213 -0.02713 1.28996 A8 1.63982 -0.00006 -0.01686 -0.01813 -0.03522 1.60460 A9 2.10972 -0.00080 0.00105 -0.00561 -0.00433 2.10539 A10 2.11916 0.00048 -0.00178 0.00737 0.00509 2.12425 A11 2.04001 0.00032 0.00043 -0.00007 0.00058 2.04059 A12 2.04125 0.00008 0.00034 -0.00033 0.00017 2.04142 A13 2.11396 0.00097 -0.00177 0.00796 0.00582 2.11977 A14 2.11304 -0.00101 0.00112 -0.00617 -0.00489 2.10815 A15 2.13869 0.00060 -0.00249 0.00312 0.00073 2.13942 A16 2.12571 -0.00011 0.00196 0.00030 0.00139 2.12710 A17 1.67632 -0.00196 -0.00605 -0.04681 -0.05246 1.62387 A18 1.98070 0.00003 0.00362 0.00268 0.00628 1.98698 A19 1.83942 -0.00145 0.01650 0.01311 0.02913 1.86855 A20 1.44565 0.00179 -0.02001 0.01762 -0.00235 1.44330 A21 1.26566 0.00162 -0.01798 -0.00973 -0.02746 1.23820 A22 1.94625 -0.00174 0.02015 0.00138 0.02133 1.96758 A23 1.76049 0.00087 -0.00148 0.00043 -0.00119 1.75930 A24 1.99522 -0.00114 -0.00166 -0.00433 -0.00561 1.98962 A25 2.10090 0.00186 -0.00078 0.01125 0.01034 2.11124 A26 2.14866 -0.00011 0.00001 -0.00357 -0.00408 2.14458 A27 1.19343 0.00201 -0.01923 -0.00179 -0.02082 1.17261 A28 1.71385 0.00180 -0.00612 0.00904 0.00282 1.71668 A29 1.96814 -0.00215 0.02403 0.00286 0.02671 1.99485 A30 1.28675 -0.00116 -0.00812 -0.02867 -0.03644 1.25030 A31 2.15629 -0.00076 0.00046 -0.00752 -0.00760 2.14869 A32 2.10530 0.00103 -0.00157 0.01205 0.01007 2.11536 A33 1.97282 0.00030 -0.00227 0.00129 -0.00049 1.97233 A34 1.17356 0.00211 -0.02257 -0.00255 -0.02485 1.14871 D1 -1.70792 -0.00037 0.01068 -0.01277 -0.00229 -1.71021 D2 -1.31312 -0.00036 0.00842 -0.01083 -0.00220 -1.31532 D3 1.70219 -0.00239 0.00407 -0.03379 -0.03003 1.67217 D4 2.09699 -0.00238 0.00180 -0.03185 -0.02993 2.06706 D5 -0.14026 0.00033 -0.00107 0.00180 0.00072 -0.13954 D6 0.25454 0.00034 -0.00334 0.00374 0.00081 0.25535 D7 2.84200 0.00186 -0.00718 0.01706 0.01000 2.85200 D8 -0.48613 0.00187 -0.00911 0.02805 0.01897 -0.46716 D9 -0.00865 -0.00036 -0.01443 -0.00589 -0.02035 -0.02901 D10 2.94641 -0.00036 -0.01636 0.00509 -0.01139 2.93502 D11 -1.54241 -0.00083 0.00637 0.00732 0.01359 -1.52881 D12 1.41265 -0.00082 0.00444 0.01830 0.02256 1.43521 D13 0.30250 -0.00062 0.00545 -0.00343 0.00232 0.30482 D14 2.26114 0.00006 0.00547 0.00218 0.00714 2.26828 D15 -1.90716 0.00042 0.00510 0.00640 0.01221 -1.89496 D16 0.32672 -0.00077 0.00678 -0.00557 0.00174 0.32846 D17 -1.98306 -0.00017 -0.00326 -0.00230 -0.00579 -1.98886 D18 -2.94306 0.00019 0.00444 -0.00945 -0.00497 -2.94803 D19 0.01560 0.00030 0.00256 -0.00128 0.00129 0.01690 D20 0.01912 0.00009 0.00266 0.00050 0.00315 0.02227 D21 2.97778 0.00019 0.00078 0.00867 0.00942 2.98719 D22 0.50880 -0.00196 0.00682 -0.02809 -0.02123 0.48757 D23 -2.94497 0.00016 0.01867 -0.00325 0.01553 -2.92944 D24 -1.45628 0.00106 -0.00840 -0.01119 -0.01954 -1.47582 D25 -2.82324 -0.00172 0.00477 -0.01889 -0.01415 -2.83739 D26 0.00618 0.00040 0.01661 0.00595 0.02261 0.02879 D27 1.49486 0.00129 -0.01045 -0.00199 -0.01245 1.48240 D28 -1.75284 0.00306 -0.00433 0.04275 0.03860 -1.71423 D29 1.67737 0.00113 -0.01509 0.02019 0.00525 1.68262 D30 0.12812 -0.00026 -0.00074 -0.00591 -0.00652 0.12160 D31 1.92324 -0.00020 -0.00142 0.00122 -0.00101 1.92222 D32 -0.27879 0.00044 -0.00175 0.01304 0.01106 -0.26773 D33 -2.24152 -0.00006 -0.00149 0.00623 0.00562 -2.23590 D34 2.00320 -0.00030 0.00615 0.01389 0.02024 2.02343 D35 -0.29635 0.00060 -0.00288 0.01522 0.01194 -0.28442 D36 -2.19239 0.00031 0.00556 0.02416 0.03043 -2.16197 D37 -0.15370 0.00037 -0.00225 0.00272 0.00024 -0.15346 D38 -1.49604 0.00244 0.00364 0.01615 0.02034 -1.47570 D39 1.93954 -0.00016 0.01392 0.00174 0.01615 1.95570 D40 0.00550 0.00005 -0.00103 -0.00622 -0.00711 -0.00161 D41 2.17626 -0.00171 0.02589 0.00109 0.02686 2.20312 D42 -1.31905 0.00037 0.01204 0.02191 0.03386 -1.28519 D43 1.27965 -0.00053 -0.01583 -0.01862 -0.03432 1.24533 D44 -2.83278 -0.00229 0.01109 -0.01131 -0.00035 -2.83312 D45 -0.04490 -0.00022 -0.00277 0.00951 0.00665 -0.03825 D46 -2.17300 0.00172 -0.02680 -0.00606 -0.03263 -2.20563 D47 -0.00224 -0.00004 0.00011 0.00124 0.00134 -0.00090 D48 2.78563 0.00204 -0.01374 0.02206 0.00834 2.79398 D49 0.13902 -0.00038 0.00026 -0.00721 -0.00662 0.13241 D50 -1.91403 -0.00029 -0.01309 -0.01696 -0.03052 -1.94455 D51 1.55741 -0.00238 -0.00023 -0.03851 -0.03909 1.51832 Item Value Threshold Converged? Maximum Force 0.004722 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.082370 0.001800 NO RMS Displacement 0.024038 0.001200 NO Predicted change in Energy=-8.099625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298014 0.820468 0.001334 2 1 0 1.848894 -0.077145 0.253136 3 1 0 1.938354 1.674355 -0.181588 4 6 0 -0.042416 0.959727 0.179307 5 1 0 -0.505132 1.948256 0.168379 6 6 0 -0.928131 -0.174181 0.172259 7 1 0 -1.998379 0.034288 0.134853 8 6 0 -0.459009 -1.440537 0.006028 9 1 0 0.541690 -1.736554 0.303006 10 1 0 -1.120530 -2.273398 -0.193394 11 6 0 1.376325 -0.230909 -1.931174 12 1 0 2.437526 -0.362414 -1.745878 13 1 0 1.121573 0.723953 -2.372187 14 6 0 0.528778 -1.295831 -1.934401 15 1 0 -0.459702 -1.264185 -2.376827 16 1 0 0.895190 -2.306011 -1.787238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082858 0.000000 3 H 1.082875 1.806859 0.000000 4 C 1.359346 2.158150 2.136443 0.000000 5 H 2.133342 3.106585 2.483570 1.091520 0.000000 6 C 2.444231 2.779897 3.429144 1.438849 2.164182 7 H 3.391477 3.850704 4.276426 2.164302 2.427794 8 C 2.863442 2.691899 3.935112 2.442303 3.392994 9 H 2.683541 2.113033 3.717499 2.761596 3.832987 10 H 3.931829 3.720268 4.994162 3.428459 4.281584 11 C 2.201389 2.240128 2.647065 2.807948 3.563252 12 H 2.398008 2.103312 2.616219 3.406539 4.202715 13 H 2.382026 2.839555 2.523711 2.814353 3.255697 14 C 2.969430 2.830763 3.725756 3.143496 4.001844 15 H 3.618148 3.695320 4.382324 3.413757 4.098771 16 H 3.624379 3.168678 4.416969 3.925742 4.887139 6 7 8 9 10 6 C 0.000000 7 H 1.091004 0.000000 8 C 1.360650 2.135736 0.000000 9 H 2.149064 3.100985 1.084997 0.000000 10 H 2.139493 2.490739 1.082144 1.815926 0.000000 11 C 3.120604 3.965782 2.929916 2.820486 3.664141 12 H 3.878443 4.834436 3.552666 3.111330 4.326872 13 H 3.388530 4.061402 3.583178 3.680626 4.331082 14 C 2.796194 3.526692 2.182185 2.280437 2.589780 15 H 2.811650 3.219021 2.389372 2.899555 2.494511 16 H 3.421816 4.188577 2.408050 2.195077 2.569928 11 12 13 14 15 11 C 0.000000 12 H 1.085253 0.000000 13 H 1.082197 1.817742 0.000000 14 C 1.361031 2.133102 2.150020 0.000000 15 H 2.153431 3.099228 2.540304 1.083437 0.000000 16 H 2.135007 2.481547 3.094203 1.084610 1.807968 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 0.543456 -1.400046 0.479282 2 1 0 0.054966 -1.079480 1.390981 3 1 0 0.518827 -2.473546 0.339244 4 6 0 1.355788 -0.602637 -0.263737 5 1 0 2.028365 -1.033151 -1.007856 6 6 0 1.216637 0.829467 -0.262580 7 1 0 1.776402 1.381508 -1.019023 8 6 0 0.275942 1.450802 0.499262 9 1 0 -0.098372 1.027698 1.425594 10 1 0 0.032629 2.496820 0.366299 11 6 0 -1.445235 -0.799156 -0.248833 12 1 0 -1.853074 -1.392549 0.563156 13 1 0 -1.207161 -1.371618 -1.135828 14 6 0 -1.566188 0.556476 -0.254840 15 1 0 -1.432405 1.158662 -1.145520 16 1 0 -2.102575 1.076222 0.531628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3868304 3.7084069 2.3539414 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 143.3543448625 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000869 -0.003461 -0.004526 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110212690896 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001436611 0.009110539 0.015156601 2 1 -0.000468461 -0.000430174 0.002742087 3 1 -0.000241602 0.000065316 0.001322099 4 6 0.000997693 -0.001605498 -0.001176606 5 1 0.000138817 -0.000592756 -0.000479055 6 6 0.001880168 -0.000998173 -0.001527506 7 1 0.000569232 -0.000023599 -0.000317309 8 6 -0.008123808 0.000046638 0.015195021 9 1 -0.000267232 -0.000278772 0.000868380 10 1 -0.000286981 -0.000084583 0.002165740 11 6 -0.000891803 -0.011720492 -0.018649030 12 1 -0.000677980 0.000726785 -0.000257259 13 1 -0.001476589 -0.000326596 0.001073553 14 6 0.010416010 0.003367381 -0.018941163 15 1 0.000405213 0.002310261 0.001058840 16 1 -0.000536065 0.000433722 0.001765606 ------------------------------------------------------------------- Cartesian Forces: Max 0.018941163 RMS 0.005808042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008428062 RMS 0.001821719 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.08D-03 DEPred=-8.10D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 3.3833D+00 6.1782D-01 Trust test= 1.33D+00 RLast= 2.06D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01131 0.01536 0.02064 0.02105 0.02538 Eigenvalues --- 0.02565 0.02579 0.02858 0.03548 0.04420 Eigenvalues --- 0.04529 0.05172 0.05851 0.07093 0.07780 Eigenvalues --- 0.09018 0.09704 0.10212 0.10339 0.11551 Eigenvalues --- 0.11870 0.12409 0.13929 0.15704 0.16068 Eigenvalues --- 0.18295 0.29898 0.30086 0.32623 0.33844 Eigenvalues --- 0.34321 0.34367 0.34746 0.35806 0.35937 Eigenvalues --- 0.35998 0.39324 0.52704 0.54794 0.72016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.13810906D-04 EMin= 1.13089460D-02 Quartic linear search produced a step of 0.59716. Iteration 1 RMS(Cart)= 0.02459708 RMS(Int)= 0.00034238 Iteration 2 RMS(Cart)= 0.00038026 RMS(Int)= 0.00017333 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017333 Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00002189 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00002442 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00002767 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00002990 Iteration 5 RMS(Cart)= 0.00000195 RMS(Int)= 0.00003128 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003209 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04630 0.00115 0.00341 -0.00046 0.00309 2.04940 R2 2.04634 -0.00031 -0.00119 -0.00071 -0.00190 2.04444 R3 2.56879 -0.00234 0.00183 -0.00613 -0.00431 2.56448 R4 4.16002 0.00760 0.00000 0.00000 0.00000 4.16002 R5 4.50138 0.00397 0.02807 -0.01065 0.01767 4.51905 R6 4.23323 0.00432 0.03577 0.01289 0.04847 4.28170 R7 3.97468 0.00272 0.00337 0.01945 0.02320 3.99789 R8 2.06267 -0.00059 0.00096 -0.00212 -0.00116 2.06151 R9 2.71903 -0.00126 0.00830 -0.01184 -0.00347 2.71556 R10 2.06170 -0.00055 0.00099 -0.00182 -0.00083 2.06087 R11 2.57126 -0.00257 0.00144 -0.00578 -0.00426 2.56699 R12 2.05035 0.00004 0.00287 -0.00135 0.00160 2.05195 R13 2.04496 -0.00016 -0.00117 0.00011 -0.00106 2.04389 R14 4.12373 0.00843 0.00000 0.00000 0.00000 4.12373 R15 4.51526 0.00443 0.03366 -0.01154 0.02249 4.53775 R16 4.30940 0.00472 0.03697 0.00778 0.04474 4.35414 R17 2.05083 -0.00098 -0.00103 -0.00162 -0.00268 2.04815 R18 2.04506 -0.00064 0.00346 -0.00046 0.00293 2.04798 R19 2.57198 -0.00500 -0.00213 -0.00516 -0.00736 2.56462 R20 2.04740 -0.00101 0.00455 -0.00076 0.00364 2.05104 R21 2.04962 -0.00035 0.00012 -0.00103 -0.00091 2.04870 A1 1.97370 0.00034 0.00392 0.00139 0.00507 1.97878 A2 2.16051 -0.00008 -0.00211 -0.00099 -0.00301 2.15750 A3 1.80884 -0.00195 0.01601 0.00961 0.02541 1.83425 A4 2.12285 -0.00005 0.00198 -0.00174 0.00014 2.12299 A5 1.47810 0.00104 -0.00528 0.01562 0.01033 1.48842 A6 1.63240 0.00013 -0.02322 -0.01754 -0.04076 1.59164 A7 1.28996 0.00178 -0.01620 -0.00563 -0.02160 1.26836 A8 1.60460 0.00089 -0.02103 -0.01162 -0.03256 1.57204 A9 2.10539 -0.00030 -0.00259 0.00298 0.00050 2.10589 A10 2.12425 0.00066 0.00304 -0.00123 0.00154 2.12580 A11 2.04059 -0.00034 0.00035 -0.00120 -0.00076 2.03984 A12 2.04142 -0.00045 0.00010 -0.00177 -0.00161 2.03981 A13 2.11977 0.00090 0.00347 0.00023 0.00353 2.12331 A14 2.10815 -0.00040 -0.00292 0.00234 -0.00053 2.10763 A15 2.13942 0.00030 0.00044 0.00403 0.00459 2.14401 A16 2.12710 -0.00016 0.00083 -0.00425 -0.00341 2.12370 A17 1.62387 -0.00014 -0.03133 -0.02322 -0.05431 1.56956 A18 1.98698 0.00000 0.00375 -0.00253 0.00073 1.98771 A19 1.86855 -0.00214 0.01740 0.00729 0.02441 1.89295 A20 1.44330 0.00175 -0.00140 0.02847 0.02691 1.47021 A21 1.23820 0.00210 -0.01640 -0.00329 -0.01959 1.21861 A22 1.96758 -0.00169 0.01274 -0.00395 0.00872 1.97630 A23 1.75930 0.00018 -0.00071 -0.00766 -0.00845 1.75085 A24 1.98962 -0.00049 -0.00335 0.00229 -0.00105 1.98856 A25 2.11124 0.00124 0.00617 0.00781 0.01403 2.12527 A26 2.14458 -0.00007 -0.00244 -0.00606 -0.00861 2.13597 A27 1.17261 0.00202 -0.01243 0.00467 -0.00781 1.16480 A28 1.71668 0.00068 0.00169 -0.00068 0.00117 1.71785 A29 1.99485 -0.00207 0.01595 -0.00451 0.01130 2.00615 A30 1.25030 -0.00019 -0.02176 -0.01199 -0.03345 1.21685 A31 2.14869 -0.00048 -0.00454 -0.00851 -0.01334 2.13535 A32 2.11536 0.00074 0.00601 0.00784 0.01362 2.12899 A33 1.97233 0.00037 -0.00030 0.00777 0.00770 1.98003 A34 1.14871 0.00221 -0.01484 0.00505 -0.00987 1.13884 D1 -1.71021 -0.00005 -0.00137 -0.01509 -0.01670 -1.72691 D2 -1.31532 -0.00036 -0.00131 -0.01272 -0.01412 -1.32944 D3 1.67217 -0.00098 -0.01793 -0.00878 -0.02704 1.64512 D4 2.06706 -0.00129 -0.01787 -0.00642 -0.02446 2.04260 D5 -0.13954 0.00035 0.00043 0.00675 0.00717 -0.13237 D6 0.25535 0.00004 0.00049 0.00911 0.00975 0.26511 D7 2.85200 0.00150 0.00597 0.01218 0.01808 2.87008 D8 -0.46716 0.00162 0.01133 0.01589 0.02704 -0.44012 D9 -0.02901 0.00046 -0.01215 0.01858 0.00632 -0.02269 D10 2.93502 0.00057 -0.00680 0.02229 0.01527 2.95029 D11 -1.52881 -0.00084 0.00812 0.01102 0.01924 -1.50957 D12 1.43521 -0.00073 0.01347 0.01472 0.02820 1.46341 D13 0.30482 -0.00047 0.00138 -0.01522 -0.01401 0.29081 D14 2.26828 0.00011 0.00426 -0.01029 -0.00597 2.26230 D15 -1.89496 0.00006 0.00729 -0.01055 -0.00272 -1.89768 D16 0.32846 -0.00052 0.00104 -0.01846 -0.01746 0.31099 D17 -1.98886 0.00052 -0.00346 -0.00253 -0.00590 -1.99475 D18 -2.94803 -0.00011 -0.00297 -0.00844 -0.01135 -2.95938 D19 0.01690 0.00019 0.00077 -0.00318 -0.00238 0.01451 D20 0.02227 0.00000 0.00188 -0.00445 -0.00260 0.01966 D21 2.98719 0.00030 0.00562 0.00081 0.00636 2.99356 D22 0.48757 -0.00163 -0.01268 -0.01405 -0.02656 0.46101 D23 -2.92944 -0.00097 0.00927 -0.02696 -0.01763 -2.94707 D24 -1.47582 0.00101 -0.01167 -0.00774 -0.01949 -1.49532 D25 -2.83739 -0.00132 -0.00845 -0.00901 -0.01733 -2.85473 D26 0.02879 -0.00066 0.01350 -0.02192 -0.00840 0.02038 D27 1.48240 0.00132 -0.00744 -0.00270 -0.01027 1.47214 D28 -1.71423 0.00131 0.02305 0.01464 0.03781 -1.67642 D29 1.68262 0.00072 0.00314 0.02696 0.03018 1.71279 D30 0.12160 -0.00032 -0.00389 -0.00778 -0.01166 0.10995 D31 1.92222 0.00002 -0.00060 0.01460 0.01356 1.93579 D32 -0.26773 0.00036 0.00661 0.01779 0.02459 -0.24314 D33 -2.23590 -0.00015 0.00336 0.01257 0.01549 -2.22042 D34 2.02343 -0.00093 0.01209 0.00656 0.01863 2.04207 D35 -0.28442 0.00042 0.00713 0.02049 0.02765 -0.25677 D36 -2.16197 -0.00035 0.01817 0.01531 0.03392 -2.12805 D37 -0.15346 0.00034 0.00014 0.00860 0.00876 -0.14470 D38 -1.47570 0.00162 0.01214 0.00458 0.01674 -1.45896 D39 1.95570 -0.00115 0.00965 -0.01197 -0.00251 1.95319 D40 -0.00161 0.00022 -0.00425 -0.00465 -0.00882 -0.01043 D41 2.20312 -0.00230 0.01604 -0.01706 -0.00120 2.20192 D42 -1.28519 0.00007 0.02022 0.00997 0.03032 -1.25487 D43 1.24533 -0.00022 -0.02049 -0.00422 -0.02487 1.22046 D44 -2.83312 -0.00274 -0.00021 -0.01664 -0.01725 -2.85038 D45 -0.03825 -0.00037 0.00397 0.01040 0.01427 -0.02398 D46 -2.20563 0.00244 -0.01948 0.01235 -0.00695 -2.21258 D47 -0.00090 -0.00008 0.00080 -0.00007 0.00067 -0.00023 D48 2.79398 0.00229 0.00498 0.02697 0.03219 2.82617 D49 0.13241 -0.00035 -0.00395 -0.00954 -0.01344 0.11897 D50 -1.94455 0.00112 -0.01823 0.00344 -0.01459 -1.95914 D51 1.51832 -0.00115 -0.02334 -0.02195 -0.04517 1.47314 Item Value Threshold Converged? Maximum Force 0.003957 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.100220 0.001800 NO RMS Displacement 0.024767 0.001200 NO Predicted change in Energy=-4.999773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309239 0.810938 0.011683 2 1 0 1.851485 -0.090190 0.276384 3 1 0 1.952121 1.664053 -0.159604 4 6 0 -0.033580 0.948224 0.151734 5 1 0 -0.498739 1.934314 0.115345 6 6 0 -0.915299 -0.186480 0.147398 7 1 0 -1.984487 0.020279 0.088939 8 6 0 -0.444891 -1.454373 0.019347 9 1 0 0.556592 -1.744362 0.322661 10 1 0 -1.106945 -2.290256 -0.161768 11 6 0 1.365454 -0.219432 -1.932872 12 1 0 2.425758 -0.341329 -1.744225 13 1 0 1.103700 0.737212 -2.369705 14 6 0 0.513618 -1.275937 -1.932922 15 1 0 -0.478198 -1.222187 -2.370442 16 1 0 0.857220 -2.290590 -1.766339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084495 0.000000 3 H 1.081870 1.810410 0.000000 4 C 1.357065 2.155763 2.133624 0.000000 5 H 2.131080 3.106139 2.480997 1.090903 0.000000 6 C 2.441686 2.771462 3.426488 1.437011 2.161555 7 H 3.388177 3.842137 4.273248 2.161265 2.423155 8 C 2.865077 2.683357 3.937293 2.441143 3.390475 9 H 2.681929 2.101232 3.714482 2.761801 3.832671 10 H 3.935153 3.712758 4.999445 3.426099 4.277114 11 C 2.201390 2.265776 2.652578 2.768808 3.508423 12 H 2.378560 2.115590 2.599406 3.362433 4.145990 13 H 2.391378 2.871509 2.542321 2.774092 3.190037 14 C 2.961342 2.841991 3.722564 3.097113 3.940302 15 H 3.605974 3.703313 4.373172 3.357043 4.017843 16 H 3.603493 3.162758 4.406768 3.868132 4.819665 6 7 8 9 10 6 C 0.000000 7 H 1.090564 0.000000 8 C 1.358394 2.133026 0.000000 9 H 2.150390 3.102526 1.085846 0.000000 10 H 2.134991 2.484252 1.081581 1.816597 0.000000 11 C 3.087141 3.920113 2.934892 2.840264 3.679385 12 H 3.842510 4.789731 3.548195 3.119985 4.333876 13 H 3.356392 4.011960 3.592875 3.702212 4.350575 14 C 2.748900 3.465347 2.182186 2.304111 2.606158 15 H 2.757401 3.140252 2.401273 2.931938 2.532654 16 H 3.351341 4.105785 2.362928 2.180061 2.536255 11 12 13 14 15 11 C 0.000000 12 H 1.083833 0.000000 13 H 1.083746 1.817227 0.000000 14 C 1.357138 2.136675 2.142835 0.000000 15 H 2.143837 3.098552 2.518263 1.085363 0.000000 16 H 2.139095 2.502084 3.097157 1.084127 1.813771 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 0.536605 -1.403043 0.496405 2 1 0 0.072063 -1.065693 1.416473 3 1 0 0.507335 -2.477042 0.369470 4 6 0 1.321133 -0.615362 -0.281861 5 1 0 1.963018 -1.052992 -1.047717 6 6 0 1.196048 0.816192 -0.279455 7 1 0 1.736822 1.359571 -1.055104 8 6 0 0.296469 1.451889 0.515456 9 1 0 -0.066006 1.030755 1.448366 10 1 0 0.075019 2.503613 0.394409 11 6 0 -1.442132 -0.786716 -0.245793 12 1 0 -1.840734 -1.379927 0.569014 13 1 0 -1.210926 -1.360749 -1.135476 14 6 0 -1.541436 0.566715 -0.259469 15 1 0 -1.394631 1.150659 -1.162504 16 1 0 -2.042086 1.113758 0.531369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3492620 3.7769754 2.3932060 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 143.6369344404 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001273 -0.003441 0.004638 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109615662616 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095617 0.008192784 0.014897101 2 1 -0.000423575 0.000376280 0.002208944 3 1 0.000324693 0.000206460 0.001141784 4 6 0.000032788 0.000781704 0.000785071 5 1 -0.000022513 -0.000093192 -0.000432199 6 6 -0.000576907 -0.000579432 0.000625054 7 1 0.000043435 -0.000013131 -0.000310889 8 6 -0.007799356 -0.000859361 0.015409808 9 1 -0.000733338 -0.000127271 0.000605091 10 1 -0.000168931 -0.000620873 0.001724826 11 6 0.001283971 -0.008461403 -0.018719697 12 1 -0.000227643 -0.000037093 -0.000671351 13 1 -0.000705352 -0.000615746 0.000791111 14 6 0.007808836 0.000290668 -0.019084803 15 1 0.000992751 0.001100873 0.000998526 16 1 0.000266758 0.000458734 0.000031623 ------------------------------------------------------------------- Cartesian Forces: Max 0.019084803 RMS 0.005507713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009705081 RMS 0.001872960 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.97D-04 DEPred=-5.00D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 3.3833D+00 5.6637D-01 Trust test= 1.19D+00 RLast= 1.89D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01208 0.01465 0.01819 0.02063 0.02472 Eigenvalues --- 0.02561 0.02574 0.02705 0.03522 0.04428 Eigenvalues --- 0.04495 0.05191 0.05937 0.06940 0.07876 Eigenvalues --- 0.09040 0.09761 0.10323 0.10660 0.11596 Eigenvalues --- 0.11953 0.12452 0.14058 0.15737 0.16089 Eigenvalues --- 0.18430 0.29782 0.30052 0.32693 0.33885 Eigenvalues --- 0.34320 0.34356 0.35016 0.35801 0.35941 Eigenvalues --- 0.36053 0.39421 0.52904 0.54712 0.72447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.24984001D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29204 -0.29204 Iteration 1 RMS(Cart)= 0.01027152 RMS(Int)= 0.00008848 Iteration 2 RMS(Cart)= 0.00007466 RMS(Int)= 0.00006215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006215 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000783 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04940 0.00084 0.00090 -0.00104 -0.00010 2.04930 R2 2.04444 0.00017 -0.00055 0.00068 0.00013 2.04457 R3 2.56448 0.00091 -0.00126 0.00110 -0.00017 2.56431 R4 4.16002 0.00852 0.00000 0.00000 0.00000 4.16002 R5 4.51905 0.00430 0.00516 -0.00987 -0.00465 4.51440 R6 4.28170 0.00397 0.01415 0.00451 0.01861 4.30031 R7 3.99789 0.00289 0.00678 0.02091 0.02779 4.02568 R8 2.06151 -0.00006 -0.00034 0.00027 -0.00007 2.06144 R9 2.71556 0.00150 -0.00101 0.00494 0.00392 2.71948 R10 2.06087 -0.00003 -0.00024 0.00036 0.00011 2.06098 R11 2.56699 0.00042 -0.00124 0.00044 -0.00080 2.56619 R12 2.05195 -0.00001 0.00047 -0.00119 -0.00069 2.05126 R13 2.04389 0.00029 -0.00031 0.00102 0.00071 2.04460 R14 4.12373 0.00971 0.00000 0.00000 0.00000 4.12373 R15 4.53775 0.00482 0.00657 -0.01149 -0.00482 4.53292 R16 4.35414 0.00450 0.01307 -0.00062 0.01244 4.36658 R17 2.04815 -0.00074 -0.00078 -0.00078 -0.00157 2.04657 R18 2.04798 -0.00073 0.00085 -0.00155 -0.00071 2.04728 R19 2.56462 -0.00112 -0.00215 0.00030 -0.00184 2.56278 R20 2.05104 -0.00129 0.00106 -0.00245 -0.00141 2.04963 R21 2.04870 -0.00034 -0.00027 -0.00105 -0.00131 2.04739 A1 1.97878 0.00002 0.00148 -0.00136 -0.00001 1.97877 A2 2.15750 -0.00008 -0.00088 -0.00221 -0.00305 2.15445 A3 1.83425 -0.00262 0.00742 0.00435 0.01170 1.84595 A4 2.12299 0.00015 0.00004 0.00105 0.00114 2.12413 A5 1.48842 0.00095 0.00302 0.01032 0.01333 1.50175 A6 1.59164 0.00128 -0.01190 -0.00284 -0.01477 1.57687 A7 1.26836 0.00241 -0.00631 -0.00187 -0.00814 1.26021 A8 1.57204 0.00185 -0.00951 -0.00443 -0.01389 1.55815 A9 2.10589 -0.00018 0.00015 0.00079 0.00099 2.10688 A10 2.12580 0.00035 0.00045 -0.00286 -0.00252 2.12328 A11 2.03984 -0.00018 -0.00022 0.00151 0.00133 2.04117 A12 2.03981 -0.00011 -0.00047 0.00158 0.00113 2.04095 A13 2.12331 0.00032 0.00103 -0.00189 -0.00094 2.12237 A14 2.10763 -0.00020 -0.00015 -0.00008 -0.00020 2.10742 A15 2.14401 -0.00016 0.00134 0.00072 0.00208 2.14609 A16 2.12370 0.00033 -0.00099 -0.00020 -0.00110 2.12260 A17 1.56956 0.00146 -0.01586 -0.00222 -0.01805 1.55151 A18 1.98771 -0.00013 0.00021 -0.00422 -0.00423 1.98348 A19 1.89295 -0.00298 0.00713 0.00123 0.00828 1.90124 A20 1.47021 0.00140 0.00786 0.01638 0.02422 1.49443 A21 1.21861 0.00281 -0.00572 0.00035 -0.00537 1.21325 A22 1.97630 -0.00205 0.00255 -0.00391 -0.00145 1.97485 A23 1.75085 0.00032 -0.00247 -0.00296 -0.00547 1.74538 A24 1.98856 -0.00019 -0.00031 0.00281 0.00247 1.99103 A25 2.12527 0.00041 0.00410 0.00053 0.00464 2.12991 A26 2.13597 0.00035 -0.00251 -0.00296 -0.00550 2.13047 A27 1.16480 0.00232 -0.00228 0.00436 0.00205 1.16685 A28 1.71785 0.00027 0.00034 -0.00053 -0.00016 1.71769 A29 2.00615 -0.00245 0.00330 -0.00495 -0.00173 2.00442 A30 1.21685 0.00072 -0.00977 0.00327 -0.00642 1.21043 A31 2.13535 0.00032 -0.00390 -0.00349 -0.00744 2.12791 A32 2.12899 0.00005 0.00398 -0.00052 0.00338 2.13237 A33 1.98003 0.00009 0.00225 0.00527 0.00750 1.98754 A34 1.13884 0.00266 -0.00288 0.00505 0.00213 1.14097 D1 -1.72691 0.00032 -0.00488 -0.00864 -0.01357 -1.74049 D2 -1.32944 -0.00020 -0.00412 -0.00802 -0.01218 -1.34162 D3 1.64512 -0.00010 -0.00790 0.00316 -0.00483 1.64029 D4 2.04260 -0.00062 -0.00714 0.00378 -0.00344 2.03916 D5 -0.13237 0.00024 0.00209 0.00449 0.00662 -0.12575 D6 0.26511 -0.00028 0.00285 0.00512 0.00802 0.27312 D7 2.87008 0.00117 0.00528 0.00318 0.00844 2.87852 D8 -0.44012 0.00107 0.00790 -0.00068 0.00715 -0.43298 D9 -0.02269 0.00074 0.00184 0.01628 0.01809 -0.00460 D10 2.95029 0.00064 0.00446 0.01241 0.01680 2.96709 D11 -1.50957 -0.00116 0.00562 0.00594 0.01159 -1.49798 D12 1.46341 -0.00126 0.00824 0.00208 0.01030 1.47371 D13 0.29081 -0.00023 -0.00409 -0.01029 -0.01451 0.27629 D14 2.26230 -0.00003 -0.00174 -0.00894 -0.01054 2.25176 D15 -1.89768 -0.00002 -0.00079 -0.00791 -0.00862 -1.90630 D16 0.31099 -0.00021 -0.00510 -0.01222 -0.01733 0.29366 D17 -1.99475 0.00041 -0.00172 -0.00381 -0.00551 -2.00026 D18 -2.95938 0.00009 -0.00332 0.00043 -0.00285 -2.96223 D19 0.01451 0.00011 -0.00070 -0.00222 -0.00291 0.01161 D20 0.01966 -0.00001 -0.00076 -0.00334 -0.00411 0.01555 D21 2.99356 0.00001 0.00186 -0.00599 -0.00417 2.98939 D22 0.46101 -0.00113 -0.00776 0.00132 -0.00640 0.45460 D23 -2.94707 -0.00099 -0.00515 -0.01675 -0.02188 -2.96895 D24 -1.49532 0.00154 -0.00569 0.00117 -0.00448 -1.49980 D25 -2.85473 -0.00109 -0.00506 -0.00129 -0.00633 -2.86106 D26 0.02038 -0.00095 -0.00245 -0.01935 -0.02181 -0.00143 D27 1.47214 0.00158 -0.00300 -0.00143 -0.00442 1.46772 D28 -1.67642 0.00017 0.01104 -0.00162 0.00944 -1.66698 D29 1.71279 -0.00002 0.00881 0.01467 0.02345 1.73624 D30 0.10995 -0.00023 -0.00340 -0.00322 -0.00667 0.10327 D31 1.93579 -0.00013 0.00396 0.00767 0.01162 1.94741 D32 -0.24314 0.00014 0.00718 0.00751 0.01484 -0.22830 D33 -2.22042 -0.00006 0.00452 0.00668 0.01089 -2.20952 D34 2.04207 -0.00076 0.00544 0.00088 0.00629 2.04836 D35 -0.25677 0.00013 0.00807 0.00871 0.01682 -0.23995 D36 -2.12805 -0.00083 0.00991 0.00034 0.01029 -2.11775 D37 -0.14470 0.00021 0.00256 0.00565 0.00821 -0.13649 D38 -1.45896 0.00128 0.00489 -0.00347 0.00140 -1.45756 D39 1.95319 -0.00103 -0.00073 -0.00510 -0.00588 1.94731 D40 -0.01043 0.00048 -0.00258 -0.00089 -0.00343 -0.01386 D41 2.20192 -0.00239 -0.00035 -0.01037 -0.01074 2.19118 D42 -1.25487 -0.00053 0.00886 -0.00445 0.00445 -1.25042 D43 1.22046 0.00036 -0.00726 0.00719 -0.00012 1.22034 D44 -2.85038 -0.00251 -0.00504 -0.00229 -0.00743 -2.85781 D45 -0.02398 -0.00066 0.00417 0.00363 0.00776 -0.01622 D46 -2.21258 0.00275 -0.00203 0.00923 0.00723 -2.20534 D47 -0.00023 -0.00012 0.00020 -0.00025 -0.00008 -0.00030 D48 2.82617 0.00174 0.00940 0.00567 0.01512 2.84128 D49 0.11897 -0.00021 -0.00392 -0.00400 -0.00792 0.11105 D50 -1.95914 0.00152 -0.00426 0.00474 0.00051 -1.95863 D51 1.47314 -0.00018 -0.01319 0.00010 -0.01310 1.46004 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.044144 0.001800 NO RMS Displacement 0.010281 0.001200 NO Predicted change in Energy=-1.110248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312141 0.806416 0.013822 2 1 0 1.847113 -0.096950 0.285396 3 1 0 1.960365 1.658210 -0.143792 4 6 0 -0.031508 0.946755 0.141429 5 1 0 -0.495946 1.932574 0.091985 6 6 0 -0.913289 -0.190531 0.138577 7 1 0 -1.982589 0.013520 0.072087 8 6 0 -0.439742 -1.457848 0.021330 9 1 0 0.561610 -1.744767 0.326683 10 1 0 -1.102042 -2.298248 -0.139021 11 6 0 1.363544 -0.215981 -1.935069 12 1 0 2.424173 -0.335178 -1.751370 13 1 0 1.094180 0.741591 -2.364247 14 6 0 0.510383 -1.270161 -1.934167 15 1 0 -0.483436 -1.203976 -2.363517 16 1 0 0.848088 -2.285542 -1.764509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084443 0.000000 3 H 1.081938 1.810418 0.000000 4 C 1.356972 2.153895 2.134263 0.000000 5 H 2.131554 3.105849 2.482807 1.090865 0.000000 6 C 2.441722 2.765887 3.428625 1.439085 2.164237 7 H 3.389296 3.837228 4.277675 2.163898 2.427607 8 C 2.862873 2.674225 3.936699 2.441966 3.391624 9 H 2.677632 2.090340 3.709193 2.762318 3.833581 10 H 3.935807 3.704505 5.003191 3.428519 4.280254 11 C 2.201389 2.275625 2.660349 2.758617 3.490406 12 H 2.378183 2.130297 2.602503 3.355058 4.131314 13 H 2.388917 2.879352 2.553603 2.754575 3.159117 14 C 2.957981 2.844245 3.726023 3.084877 3.921161 15 H 3.594095 3.697797 4.369377 3.332362 3.983415 16 H 3.596945 3.160711 4.406480 3.854094 4.800573 6 7 8 9 10 6 C 0.000000 7 H 1.090624 0.000000 8 C 1.357972 2.132576 0.000000 9 H 2.150898 3.103118 1.085480 0.000000 10 H 2.134282 2.482781 1.081955 1.814100 0.000000 11 C 3.079711 3.908702 2.936251 2.845312 3.693337 12 H 3.838161 4.781856 3.550333 3.126401 4.345976 13 H 3.341095 3.991532 3.589071 3.702258 4.360693 14 C 2.736551 3.447869 2.182185 2.310696 2.622866 15 H 2.733554 3.108363 2.398720 2.936282 2.555090 16 H 3.333655 4.083075 2.352191 2.178897 2.538775 11 12 13 14 15 11 C 0.000000 12 H 1.082999 0.000000 13 H 1.083372 1.817672 0.000000 14 C 1.356164 2.137803 2.138442 0.000000 15 H 2.137999 3.095759 2.504817 1.084619 0.000000 16 H 2.139595 2.507615 3.095768 1.083433 1.817017 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 0.520760 -1.407085 0.502662 2 1 0 0.070134 -1.056209 1.424528 3 1 0 0.485305 -2.482526 0.389702 4 6 0 1.305420 -0.632441 -0.288292 5 1 0 1.929699 -1.079767 -1.062993 6 6 0 1.197965 0.802623 -0.285113 7 1 0 1.736306 1.340122 -1.066614 8 6 0 0.315150 1.448344 0.519728 9 1 0 -0.047321 1.030624 1.453748 10 1 0 0.120262 2.507274 0.413372 11 6 0 -1.449407 -0.770414 -0.245139 12 1 0 -1.856092 -1.360275 0.566994 13 1 0 -1.217564 -1.343594 -1.134751 14 6 0 -1.529678 0.583274 -0.261423 15 1 0 -1.365007 1.156669 -1.167238 16 1 0 -2.016975 1.141882 0.528720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383604 3.7939487 2.4046769 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 143.7091324088 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000538 -0.000919 0.005991 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109463705758 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450712 0.008484663 0.015881340 2 1 -0.000174390 0.000300683 0.001883689 3 1 0.000216889 0.000039363 0.000608128 4 6 -0.000697651 -0.000060848 0.000639826 5 1 -0.000052497 -0.000276311 -0.000175682 6 6 -0.000018705 0.000712260 0.000693232 7 1 0.000194162 0.000112322 -0.000121329 8 6 -0.008505613 -0.001089611 0.016895300 9 1 -0.000435352 -0.000020145 0.000416395 10 1 0.000044643 -0.000430381 0.000848088 11 6 0.001683851 -0.007797141 -0.018533483 12 1 0.000011876 -0.000145615 -0.000649387 13 1 -0.000260937 -0.000233962 0.000341537 14 6 0.007525303 -0.000088969 -0.018701167 15 1 0.000541448 0.000320309 0.000516636 16 1 0.000377684 0.000173384 -0.000543122 ------------------------------------------------------------------- Cartesian Forces: Max 0.018701167 RMS 0.005601561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010019080 RMS 0.001915133 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.52D-04 DEPred=-1.11D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.61D-02 DXNew= 3.3833D+00 2.8817D-01 Trust test= 1.37D+00 RLast= 9.61D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01138 0.01266 0.01611 0.02062 0.02387 Eigenvalues --- 0.02563 0.02569 0.02876 0.03537 0.04348 Eigenvalues --- 0.04480 0.04745 0.05900 0.06796 0.07950 Eigenvalues --- 0.09049 0.09650 0.10325 0.11020 0.11596 Eigenvalues --- 0.12006 0.12545 0.14130 0.15732 0.16150 Eigenvalues --- 0.18469 0.29722 0.30056 0.32702 0.33898 Eigenvalues --- 0.34316 0.34342 0.35070 0.35804 0.35940 Eigenvalues --- 0.36016 0.40646 0.52952 0.54990 0.74141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.40195090D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83881 -0.99049 0.15168 Iteration 1 RMS(Cart)= 0.00734168 RMS(Int)= 0.00005459 Iteration 2 RMS(Cart)= 0.00005148 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003378 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04930 0.00100 -0.00055 0.00006 -0.00050 2.04880 R2 2.04457 0.00007 0.00040 -0.00027 0.00013 2.04469 R3 2.56431 0.00107 0.00051 -0.00034 0.00014 2.56445 R4 4.16002 0.00871 0.00000 0.00000 0.00000 4.16002 R5 4.51440 0.00453 -0.00658 0.00431 -0.00229 4.51211 R6 4.30031 0.00384 0.00826 0.01267 0.02097 4.32128 R7 4.02568 0.00287 0.01979 0.01970 0.03947 4.06515 R8 2.06144 -0.00022 0.00012 -0.00120 -0.00109 2.06035 R9 2.71948 0.00040 0.00381 -0.00519 -0.00141 2.71806 R10 2.06098 -0.00016 0.00022 -0.00097 -0.00075 2.06023 R11 2.56619 0.00085 -0.00002 0.00008 0.00005 2.56624 R12 2.05126 0.00030 -0.00082 0.00021 -0.00063 2.05063 R13 2.04460 0.00018 0.00075 0.00006 0.00081 2.04541 R14 4.12373 0.01002 0.00000 0.00000 0.00001 4.12374 R15 4.53292 0.00511 -0.00746 0.00435 -0.00314 4.52978 R16 4.36658 0.00441 0.00365 0.00746 0.01112 4.37770 R17 2.04657 -0.00058 -0.00091 -0.00006 -0.00097 2.04560 R18 2.04728 -0.00039 -0.00104 -0.00014 -0.00115 2.04612 R19 2.56278 0.00001 -0.00043 0.00255 0.00215 2.56493 R20 2.04963 -0.00083 -0.00173 -0.00041 -0.00210 2.04753 R21 2.04739 -0.00013 -0.00096 -0.00008 -0.00104 2.04635 A1 1.97877 0.00004 -0.00078 -0.00055 -0.00142 1.97734 A2 2.15445 -0.00014 -0.00211 -0.00124 -0.00336 2.15108 A3 1.84595 -0.00278 0.00596 0.00648 0.01244 1.85839 A4 2.12413 0.00020 0.00093 0.00037 0.00126 2.12540 A5 1.50175 0.00067 0.00961 0.00076 0.01040 1.51215 A6 1.57687 0.00162 -0.00620 -0.00110 -0.00730 1.56957 A7 1.26021 0.00255 -0.00356 -0.00555 -0.00914 1.25108 A8 1.55815 0.00210 -0.00671 -0.00712 -0.01384 1.54431 A9 2.10688 -0.00017 0.00075 0.00193 0.00268 2.10956 A10 2.12328 0.00062 -0.00235 -0.00160 -0.00395 2.11933 A11 2.04117 -0.00045 0.00123 -0.00039 0.00085 2.04202 A12 2.04095 -0.00033 0.00119 -0.00052 0.00067 2.04161 A13 2.12237 0.00039 -0.00132 -0.00150 -0.00281 2.11955 A14 2.10742 -0.00005 -0.00009 0.00191 0.00182 2.10925 A15 2.14609 -0.00050 0.00105 -0.00056 0.00045 2.14654 A16 2.12260 0.00056 -0.00040 0.00112 0.00063 2.12323 A17 1.55151 0.00195 -0.00690 0.00006 -0.00685 1.54466 A18 1.98348 0.00004 -0.00366 -0.00191 -0.00567 1.97781 A19 1.90124 -0.00318 0.00324 0.00351 0.00676 1.90800 A20 1.49443 0.00086 0.01623 0.00186 0.01814 1.51257 A21 1.21325 0.00299 -0.00153 -0.00325 -0.00479 1.20845 A22 1.97485 -0.00206 -0.00254 0.00193 -0.00071 1.97415 A23 1.74538 0.00026 -0.00331 -0.00281 -0.00613 1.73924 A24 1.99103 -0.00018 0.00223 0.00059 0.00283 1.99386 A25 2.12991 0.00030 0.00176 -0.00077 0.00099 2.13090 A26 2.13047 0.00043 -0.00331 -0.00053 -0.00383 2.12664 A27 1.16685 0.00230 0.00291 -0.00187 0.00104 1.16788 A28 1.71769 0.00001 -0.00031 -0.00244 -0.00279 1.71489 A29 2.00442 -0.00249 -0.00316 0.00207 -0.00113 2.00328 A30 1.21043 0.00105 -0.00031 0.00422 0.00389 1.21431 A31 2.12791 0.00055 -0.00421 -0.00063 -0.00482 2.12308 A32 2.13237 0.00004 0.00077 -0.00161 -0.00084 2.13153 A33 1.98754 -0.00017 0.00512 0.00127 0.00639 1.99393 A34 1.14097 0.00268 0.00328 -0.00188 0.00141 1.14238 D1 -1.74049 0.00060 -0.00885 -0.00192 -0.01073 -1.75122 D2 -1.34162 0.00004 -0.00807 -0.00253 -0.01058 -1.35220 D3 1.64029 0.00010 0.00005 0.00448 0.00452 1.64481 D4 2.03916 -0.00045 0.00082 0.00387 0.00467 2.04383 D5 -0.12575 0.00014 0.00447 0.00166 0.00616 -0.11958 D6 0.27312 -0.00042 0.00525 0.00105 0.00631 0.27943 D7 2.87852 0.00107 0.00434 -0.00355 0.00080 2.87932 D8 -0.43298 0.00105 0.00189 -0.00397 -0.00206 -0.43504 D9 -0.00460 0.00056 0.01422 0.00351 0.01774 0.01314 D10 2.96709 0.00054 0.01177 0.00310 0.01487 2.98196 D11 -1.49798 -0.00122 0.00680 0.00330 0.01008 -1.48790 D12 1.47371 -0.00124 0.00436 0.00289 0.00722 1.48093 D13 0.27629 -0.00004 -0.01005 -0.00315 -0.01326 0.26303 D14 2.25176 0.00006 -0.00794 -0.00321 -0.01108 2.24068 D15 -1.90630 0.00011 -0.00682 -0.00278 -0.00966 -1.91596 D16 0.29366 0.00001 -0.01189 -0.00397 -0.01582 0.27785 D17 -2.00026 0.00054 -0.00373 -0.00244 -0.00622 -2.00648 D18 -2.96223 0.00001 -0.00067 -0.00082 -0.00148 -2.96371 D19 0.01161 0.00010 -0.00208 -0.00136 -0.00342 0.00819 D20 0.01555 0.00001 -0.00306 -0.00099 -0.00404 0.01151 D21 2.98939 0.00010 -0.00446 -0.00153 -0.00599 2.98341 D22 0.45460 -0.00116 -0.00134 0.00288 0.00154 0.45614 D23 -2.96895 -0.00070 -0.01567 -0.00342 -0.01910 -2.98805 D24 -1.49980 0.00148 -0.00080 -0.00129 -0.00206 -1.50186 D25 -2.86106 -0.00110 -0.00268 0.00208 -0.00062 -2.86168 D26 -0.00143 -0.00064 -0.01702 -0.00423 -0.02126 -0.02268 D27 1.46772 0.00154 -0.00215 -0.00210 -0.00421 1.46351 D28 -1.66698 -0.00007 0.00219 -0.00336 -0.00120 -1.66818 D29 1.73624 -0.00058 0.01509 0.00206 0.01705 1.75330 D30 0.10327 -0.00013 -0.00383 -0.00099 -0.00485 0.09842 D31 1.94741 -0.00045 0.00769 0.00203 0.00975 1.95716 D32 -0.22830 -0.00002 0.00872 0.00186 0.01061 -0.21769 D33 -2.20952 -0.00014 0.00679 0.00302 0.00978 -2.19975 D34 2.04836 -0.00085 0.00245 0.00076 0.00325 2.05161 D35 -0.23995 -0.00006 0.00992 0.00211 0.01202 -0.22792 D36 -2.11775 -0.00087 0.00349 -0.00035 0.00311 -2.11464 D37 -0.13649 0.00009 0.00556 0.00206 0.00761 -0.12888 D38 -1.45756 0.00113 -0.00136 -0.00362 -0.00495 -1.46251 D39 1.94731 -0.00114 -0.00455 -0.00061 -0.00512 1.94219 D40 -0.01386 0.00059 -0.00154 -0.00010 -0.00165 -0.01552 D41 2.19118 -0.00239 -0.00883 0.00013 -0.00867 2.18251 D42 -1.25042 -0.00067 -0.00086 -0.00370 -0.00459 -1.25501 D43 1.22034 0.00047 0.00367 0.00320 0.00687 1.22721 D44 -2.85781 -0.00251 -0.00362 0.00343 -0.00014 -2.85795 D45 -0.01622 -0.00078 0.00435 -0.00040 0.00394 -0.01228 D46 -2.20534 0.00285 0.00712 0.00016 0.00725 -2.19810 D47 -0.00030 -0.00013 -0.00017 0.00039 0.00023 -0.00007 D48 2.84128 0.00160 0.00780 -0.00344 0.00431 2.84560 D49 0.11105 -0.00010 -0.00461 -0.00110 -0.00570 0.10535 D50 -1.95863 0.00181 0.00264 0.00101 0.00359 -1.95505 D51 1.46004 0.00019 -0.00414 0.00498 0.00078 1.46082 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.034583 0.001800 NO RMS Displacement 0.007354 0.001200 NO Predicted change in Energy=-5.691055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311429 0.800994 0.014950 2 1 0 1.838996 -0.103515 0.295988 3 1 0 1.965825 1.650276 -0.130727 4 6 0 -0.032309 0.946733 0.136218 5 1 0 -0.495688 1.931914 0.077625 6 6 0 -0.913184 -0.190311 0.134806 7 1 0 -1.982084 0.012273 0.064076 8 6 0 -0.435364 -1.456411 0.021517 9 1 0 0.565436 -1.740065 0.330527 10 1 0 -1.095741 -2.302121 -0.120720 11 6 0 1.363062 -0.213731 -1.937942 12 1 0 2.424348 -0.333022 -1.761266 13 1 0 1.087819 0.743946 -2.361579 14 6 0 0.508814 -1.268497 -1.936841 15 1 0 -0.485631 -1.195039 -2.360718 16 1 0 0.847318 -2.283540 -1.770297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084179 0.000000 3 H 1.082005 1.809407 0.000000 4 C 1.357048 2.151820 2.135128 0.000000 5 H 2.132740 3.105061 2.486318 1.090290 0.000000 6 C 2.438433 2.758262 3.427384 1.438337 2.163657 7 H 3.386993 3.829862 4.278666 2.163341 2.427875 8 C 2.854331 2.660521 3.929425 2.439408 3.389326 9 H 2.667035 2.073992 3.697060 2.759337 3.830584 10 H 3.929656 3.690554 4.999472 3.428113 4.280941 11 C 2.201390 2.286723 2.665309 2.756062 3.481559 12 H 2.383175 2.151187 2.608136 3.357586 4.127719 13 H 2.387707 2.888792 2.563012 2.744959 3.141413 14 C 2.955753 2.848174 3.728829 3.081824 3.912765 15 H 3.585718 3.695051 4.367873 3.320750 3.965280 16 H 3.594003 3.163142 4.406150 3.852689 4.794636 6 7 8 9 10 6 C 0.000000 7 H 1.090225 0.000000 8 C 1.357997 2.133352 0.000000 9 H 2.150898 3.103473 1.085148 0.000000 10 H 2.135032 2.485191 1.082384 1.810811 0.000000 11 C 3.078657 3.905017 2.935655 2.848132 3.702618 12 H 3.841169 4.782023 3.552220 3.132240 4.354281 13 H 3.332985 3.980384 3.583406 3.700085 4.366681 14 C 2.734280 3.442182 2.182189 2.316580 2.634628 15 H 2.723953 3.094608 2.397058 2.940170 2.572053 16 H 3.333226 4.079363 2.353723 2.188215 2.548906 11 12 13 14 15 11 C 0.000000 12 H 1.082484 0.000000 13 H 1.082761 1.818390 0.000000 14 C 1.357304 2.138975 2.136721 0.000000 15 H 2.135269 3.093606 2.497080 1.083508 0.000000 16 H 2.139675 2.508312 3.094047 1.082882 1.819392 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 0.507094 -1.407240 0.506421 2 1 0 0.071531 -1.045237 1.430912 3 1 0 0.465666 -2.483843 0.406693 4 6 0 1.296065 -0.645362 -0.292732 5 1 0 1.906931 -1.100022 -1.073026 6 6 0 1.203949 0.790017 -0.288821 7 1 0 1.742542 1.322281 -1.073169 8 6 0 0.330404 1.441577 0.521454 9 1 0 -0.030474 1.026085 1.456697 10 1 0 0.156663 2.506016 0.430139 11 6 0 -1.457314 -0.757205 -0.245027 12 1 0 -1.874526 -1.343159 0.563901 13 1 0 -1.225505 -1.329204 -1.134663 14 6 0 -1.523477 0.598377 -0.262184 15 1 0 -1.346572 1.164706 -1.168807 16 1 0 -2.006578 1.161398 0.526649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3434021 3.7936275 2.4110837 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 143.7461399786 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000299 -0.000602 0.005001 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109378597655 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015989 0.008957038 0.016562632 2 1 0.000085700 0.000019063 0.001406085 3 1 0.000086244 -0.000058237 0.000026360 4 6 -0.000597081 0.000124821 0.000231572 5 1 -0.000004821 -0.000018015 0.000011947 6 6 -0.000264478 0.000556824 0.000346653 7 1 0.000004348 0.000007533 0.000031968 8 6 -0.009050839 -0.001919566 0.017905291 9 1 -0.000045797 0.000083764 0.000116432 10 1 0.000137044 -0.000108216 0.000005385 11 6 0.000941982 -0.008471077 -0.017920543 12 1 0.000073581 -0.000064295 -0.000471669 13 1 -0.000007457 0.000124121 0.000101271 14 6 0.008437552 0.000974606 -0.017944458 15 1 0.000016313 -0.000165965 0.000225864 16 1 0.000203698 -0.000042397 -0.000634789 ------------------------------------------------------------------- Cartesian Forces: Max 0.017944458 RMS 0.005687064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009991285 RMS 0.001895797 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.51D-05 DEPred=-5.69D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 3.3833D+00 2.5505D-01 Trust test= 1.50D+00 RLast= 8.50D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00979 0.01216 0.01563 0.02064 0.02322 Eigenvalues --- 0.02572 0.02586 0.03006 0.03473 0.03615 Eigenvalues --- 0.04520 0.04640 0.05819 0.06742 0.07916 Eigenvalues --- 0.09037 0.09997 0.10341 0.10614 0.11592 Eigenvalues --- 0.11932 0.12572 0.14089 0.15720 0.16102 Eigenvalues --- 0.18479 0.29737 0.30053 0.32706 0.33918 Eigenvalues --- 0.34317 0.34342 0.35380 0.35845 0.35940 Eigenvalues --- 0.35990 0.39598 0.52946 0.54786 0.74538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.03549076D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56401 -0.60006 -0.06505 0.10110 Iteration 1 RMS(Cart)= 0.00358437 RMS(Int)= 0.00003387 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003166 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04880 0.00122 -0.00059 0.00083 0.00022 2.04902 R2 2.04469 0.00000 0.00026 -0.00027 -0.00001 2.04468 R3 2.56445 0.00142 0.00052 0.00081 0.00133 2.56578 R4 4.16002 0.00864 0.00000 0.00000 0.00001 4.16003 R5 4.51211 0.00443 -0.00291 0.00046 -0.00247 4.50965 R6 4.32128 0.00369 0.00626 0.00854 0.01484 4.33612 R7 4.06515 0.00260 0.01892 0.01262 0.03150 4.09665 R8 2.06035 -0.00001 -0.00049 0.00000 -0.00049 2.05986 R9 2.71806 0.00123 -0.00059 0.00036 -0.00024 2.71783 R10 2.06023 0.00000 -0.00034 -0.00002 -0.00036 2.05986 R11 2.56624 0.00114 0.00049 0.00058 0.00106 2.56730 R12 2.05063 0.00062 -0.00049 0.00078 0.00027 2.05090 R13 2.04541 0.00000 0.00054 -0.00036 0.00018 2.04558 R14 4.12374 0.00999 0.00000 0.00000 0.00000 4.12374 R15 4.52978 0.00499 -0.00387 -0.00056 -0.00450 4.52528 R16 4.37770 0.00418 0.00130 0.00181 0.00311 4.38081 R17 2.04560 -0.00048 -0.00022 -0.00015 -0.00037 2.04523 R18 2.04612 0.00001 -0.00092 0.00034 -0.00057 2.04555 R19 2.56493 -0.00040 0.00203 -0.00009 0.00194 2.56687 R20 2.04753 -0.00023 -0.00150 0.00054 -0.00094 2.04659 R21 2.04635 0.00001 -0.00045 0.00002 -0.00043 2.04593 A1 1.97734 0.00012 -0.00132 -0.00011 -0.00143 1.97591 A2 2.15108 -0.00016 -0.00148 -0.00054 -0.00208 2.14901 A3 1.85839 -0.00279 0.00402 0.00445 0.00849 1.86688 A4 2.12540 0.00021 0.00066 0.00043 0.00102 2.12642 A5 1.51215 0.00050 0.00434 -0.00086 0.00349 1.51564 A6 1.56957 0.00155 0.00054 -0.00246 -0.00190 1.56767 A7 1.25108 0.00256 -0.00268 -0.00380 -0.00650 1.24458 A8 1.54431 0.00213 -0.00401 -0.00467 -0.00872 1.53559 A9 2.10956 -0.00034 0.00143 -0.00048 0.00092 2.11048 A10 2.11933 0.00070 -0.00230 0.00053 -0.00172 2.11760 A11 2.04202 -0.00036 0.00051 -0.00001 0.00049 2.04251 A12 2.04161 -0.00021 0.00050 0.00019 0.00067 2.04229 A13 2.11955 0.00038 -0.00191 0.00017 -0.00170 2.11785 A14 2.10925 -0.00016 0.00109 -0.00036 0.00071 2.10996 A15 2.14654 -0.00060 -0.00028 -0.00054 -0.00088 2.14566 A16 2.12323 0.00057 0.00074 0.00097 0.00159 2.12481 A17 1.54466 0.00193 0.00228 -0.00109 0.00118 1.54585 A18 1.97781 0.00025 -0.00312 -0.00012 -0.00320 1.97461 A19 1.90800 -0.00322 0.00105 0.00101 0.00209 1.91009 A20 1.51257 0.00051 0.00663 -0.00075 0.00590 1.51846 A21 1.20845 0.00305 -0.00053 -0.00083 -0.00137 1.20709 A22 1.97415 -0.00210 -0.00123 -0.00006 -0.00131 1.97284 A23 1.73924 0.00044 -0.00241 -0.00032 -0.00270 1.73654 A24 1.99386 -0.00027 0.00161 -0.00026 0.00137 1.99523 A25 2.13090 0.00033 -0.00103 0.00001 -0.00103 2.12987 A26 2.12664 0.00046 -0.00109 -0.00026 -0.00135 2.12529 A27 1.16788 0.00230 0.00130 -0.00021 0.00110 1.16898 A28 1.71489 0.00018 -0.00169 0.00066 -0.00105 1.71385 A29 2.00328 -0.00258 -0.00172 -0.00036 -0.00206 2.00122 A30 1.21431 0.00103 0.00581 0.00299 0.00877 1.22308 A31 2.12308 0.00063 -0.00110 -0.00050 -0.00160 2.12149 A32 2.13153 0.00013 -0.00197 -0.00017 -0.00211 2.12942 A33 1.99393 -0.00038 0.00256 -0.00022 0.00236 1.99628 A34 1.14238 0.00271 0.00172 0.00024 0.00198 1.14436 D1 -1.75122 0.00071 -0.00388 -0.00042 -0.00424 -1.75546 D2 -1.35220 0.00019 -0.00410 -0.00096 -0.00503 -1.35723 D3 1.64481 -0.00006 0.00546 0.00044 0.00592 1.65073 D4 2.04383 -0.00057 0.00523 -0.00010 0.00514 2.04896 D5 -0.11958 0.00006 0.00251 0.00056 0.00308 -0.11651 D6 0.27943 -0.00045 0.00228 0.00003 0.00229 0.28173 D7 2.87932 0.00106 -0.00168 -0.00247 -0.00413 2.87519 D8 -0.43504 0.00101 -0.00415 -0.00216 -0.00627 -0.44131 D9 0.01314 0.00025 0.00871 -0.00145 0.00729 0.02043 D10 2.98196 0.00020 0.00624 -0.00114 0.00514 2.98711 D11 -1.48790 -0.00130 0.00332 0.00111 0.00441 -1.48349 D12 1.48093 -0.00135 0.00085 0.00142 0.00226 1.48319 D13 0.26303 0.00005 -0.00554 -0.00109 -0.00661 0.25642 D14 2.24068 0.00015 -0.00527 -0.00118 -0.00648 2.23419 D15 -1.91596 0.00023 -0.00486 -0.00055 -0.00546 -1.92142 D16 0.27785 0.00011 -0.00653 -0.00174 -0.00823 0.26961 D17 -2.00648 0.00047 -0.00271 -0.00116 -0.00389 -2.01036 D18 -2.96371 0.00009 0.00042 -0.00120 -0.00080 -2.96451 D19 0.00819 0.00010 -0.00158 -0.00121 -0.00278 0.00540 D20 0.01151 0.00004 -0.00187 -0.00095 -0.00281 0.00870 D21 2.98341 0.00005 -0.00387 -0.00095 -0.00480 2.97861 D22 0.45614 -0.00117 0.00378 0.00052 0.00429 0.46043 D23 -2.98805 -0.00020 -0.00820 0.00181 -0.00642 -2.99447 D24 -1.50186 0.00155 0.00097 0.00018 0.00114 -1.50072 D25 -2.86168 -0.00116 0.00163 0.00057 0.00221 -2.85947 D26 -0.02268 -0.00019 -0.01035 0.00186 -0.00850 -0.03119 D27 1.46351 0.00156 -0.00118 0.00023 -0.00094 1.46257 D28 -1.66818 0.00011 -0.00484 0.00085 -0.00401 -1.67219 D29 1.75330 -0.00086 0.00572 -0.00053 0.00515 1.75845 D30 0.09842 -0.00005 -0.00132 -0.00008 -0.00139 0.09704 D31 1.95716 -0.00064 0.00371 -0.00057 0.00313 1.96030 D32 -0.21769 -0.00010 0.00296 0.00025 0.00316 -0.21453 D33 -2.19975 -0.00026 0.00356 0.00055 0.00425 -2.19550 D34 2.05161 -0.00073 -0.00028 0.00006 -0.00020 2.05141 D35 -0.22792 -0.00014 0.00338 0.00041 0.00376 -0.22416 D36 -2.11464 -0.00071 -0.00204 -0.00052 -0.00256 -2.11720 D37 -0.12888 0.00002 0.00311 0.00090 0.00400 -0.12489 D38 -1.46251 0.00120 -0.00454 -0.00187 -0.00640 -1.46891 D39 1.94219 -0.00094 -0.00242 0.00017 -0.00221 1.93998 D40 -0.01552 0.00062 0.00008 0.00029 0.00034 -0.01517 D41 2.18251 -0.00225 -0.00438 0.00007 -0.00429 2.17822 D42 -1.25501 -0.00070 -0.00581 -0.00366 -0.00950 -1.26450 D43 1.22721 0.00053 0.00640 0.00306 0.00947 1.23668 D44 -2.85795 -0.00235 0.00193 0.00285 0.00484 -2.85311 D45 -0.01228 -0.00079 0.00050 -0.00088 -0.00037 -0.01265 D46 -2.19810 0.00276 0.00453 0.00082 0.00532 -2.19278 D47 -0.00007 -0.00012 0.00007 0.00060 0.00068 0.00061 D48 2.84560 0.00143 -0.00137 -0.00313 -0.00453 2.84107 D49 0.10535 -0.00003 -0.00157 -0.00018 -0.00174 0.10360 D50 -1.95505 0.00160 0.00348 -0.00037 0.00306 -1.95199 D51 1.46082 0.00010 0.00548 0.00308 0.00855 1.46937 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.015235 0.001800 NO RMS Displacement 0.003583 0.001200 NO Predicted change in Energy=-2.097732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310759 0.799003 0.015259 2 1 0 1.835071 -0.105095 0.304050 3 1 0 1.968348 1.646428 -0.126771 4 6 0 -0.033445 0.947821 0.135513 5 1 0 -0.495730 1.932996 0.073152 6 6 0 -0.914661 -0.188802 0.135199 7 1 0 -1.983429 0.013345 0.064188 8 6 0 -0.435120 -1.454755 0.020821 9 1 0 0.565440 -1.737145 0.332260 10 1 0 -1.093639 -2.303091 -0.114952 11 6 0 1.363317 -0.213240 -1.938901 12 1 0 2.425455 -0.333479 -1.769324 13 1 0 1.084698 0.744335 -2.359783 14 6 0 0.509400 -1.269592 -1.937634 15 1 0 -0.485392 -1.194658 -2.359158 16 1 0 0.851974 -2.284188 -1.778305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084296 0.000000 3 H 1.082000 1.808646 0.000000 4 C 1.357753 2.151370 2.136357 0.000000 5 H 2.133705 3.104797 2.488729 1.090030 0.000000 6 C 2.437753 2.756183 3.427599 1.438212 2.163650 7 H 3.386934 3.827858 4.280182 2.163508 2.428660 8 C 2.850886 2.656232 3.926293 2.438621 3.388698 9 H 2.662336 2.067932 3.691534 2.757973 3.829250 10 H 3.926968 3.685660 4.997460 3.428582 4.282209 11 C 2.201394 2.294575 2.666128 2.757209 3.480049 12 H 2.389519 2.167855 2.612845 3.363975 4.130975 13 H 2.386402 2.894926 2.565337 2.741925 3.135258 14 C 2.955512 2.852823 3.729735 3.083755 3.912815 15 H 3.583112 3.696535 4.367626 3.319315 3.962128 16 H 3.596306 3.170351 4.407220 3.859086 4.798837 6 7 8 9 10 6 C 0.000000 7 H 1.090032 0.000000 8 C 1.358558 2.134118 0.000000 9 H 2.151023 3.103677 1.085292 0.000000 10 H 2.136546 2.487909 1.082477 1.809099 0.000000 11 C 3.080856 3.906970 2.935344 2.849046 3.705524 12 H 3.847664 4.787516 3.555949 3.137928 4.358939 13 H 3.330633 3.977862 3.579542 3.697900 4.367062 14 C 2.737279 3.444912 2.182190 2.318225 2.638187 15 H 2.723570 3.094510 2.394677 2.939774 2.575859 16 H 3.342624 4.088147 2.362503 2.199054 2.559787 11 12 13 14 15 11 C 0.000000 12 H 1.082290 0.000000 13 H 1.082460 1.818778 0.000000 14 C 1.358328 2.139136 2.136604 0.000000 15 H 2.134836 3.092340 2.494970 1.083009 0.000000 16 H 2.139180 2.506230 3.092609 1.082657 1.820168 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 0.502128 -1.406971 0.507485 2 1 0 0.075193 -1.041549 1.434788 3 1 0 0.457690 -2.483901 0.412772 4 6 0 1.294517 -0.649650 -0.293811 5 1 0 1.900667 -1.107056 -1.075814 6 6 0 1.208227 0.785965 -0.289443 7 1 0 1.748218 1.316813 -1.073523 8 6 0 0.335061 1.438984 0.521006 9 1 0 -0.024814 1.023845 1.456960 10 1 0 0.167673 2.505081 0.436308 11 6 0 -1.460332 -0.753046 -0.245689 12 1 0 -1.885826 -1.337877 0.559468 13 1 0 -1.226553 -1.323315 -1.135555 14 6 0 -1.522839 0.603750 -0.261646 15 1 0 -1.341320 1.168809 -1.167553 16 1 0 -2.011494 1.164960 0.524743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3468055 3.7874295 2.4105847 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 143.7254401061 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000015 0.000001 0.001635 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109345522047 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276692 0.008964263 0.016882489 2 1 0.000085509 -0.000078293 0.000976254 3 1 -0.000045877 -0.000072300 -0.000241861 4 6 -0.000182646 -0.000202331 -0.000116448 5 1 0.000024520 0.000059176 0.000070551 6 6 0.000079704 0.000290767 -0.000032868 7 1 -0.000033281 -0.000029187 0.000092189 8 6 -0.009021903 -0.001933840 0.018230294 9 1 0.000035554 0.000170385 -0.000101097 10 1 0.000088170 0.000116568 -0.000343534 11 6 0.000376663 -0.008961192 -0.017499847 12 1 0.000067270 0.000083330 -0.000215887 13 1 0.000056878 0.000285024 0.000086519 14 6 0.009007638 0.001733317 -0.017653006 15 1 -0.000225109 -0.000306844 0.000199459 16 1 -0.000036397 -0.000118844 -0.000333208 ------------------------------------------------------------------- Cartesian Forces: Max 0.018230294 RMS 0.005714134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009713108 RMS 0.001840437 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.31D-05 DEPred=-2.10D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 3.3833D+00 1.5950D-01 Trust test= 1.58D+00 RLast= 5.32D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00788 0.01251 0.01525 0.02066 0.02137 Eigenvalues --- 0.02526 0.02581 0.02678 0.03209 0.03603 Eigenvalues --- 0.04518 0.04704 0.05996 0.06736 0.07766 Eigenvalues --- 0.08990 0.10212 0.10376 0.10827 0.11587 Eigenvalues --- 0.11981 0.12443 0.14217 0.15713 0.16173 Eigenvalues --- 0.18435 0.29938 0.30087 0.32712 0.33934 Eigenvalues --- 0.34322 0.34373 0.35548 0.35901 0.35953 Eigenvalues --- 0.36265 0.40172 0.52933 0.54896 0.72354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.51670184D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40641 -1.83958 0.24300 0.33136 -0.14118 Iteration 1 RMS(Cart)= 0.00320044 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00003749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003749 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04902 0.00113 0.00098 -0.00030 0.00071 2.04974 R2 2.04468 -0.00005 -0.00036 0.00001 -0.00036 2.04433 R3 2.56578 0.00085 0.00124 -0.00042 0.00082 2.56660 R4 4.16003 0.00842 0.00001 0.00000 -0.00001 4.16002 R5 4.50965 0.00434 0.00090 -0.00265 -0.00172 4.50793 R6 4.33612 0.00354 0.01509 0.00352 0.01856 4.35467 R7 4.09665 0.00237 0.02519 0.00481 0.03005 4.12670 R8 2.05986 0.00004 -0.00037 0.00033 -0.00005 2.05981 R9 2.71783 0.00110 -0.00095 0.00010 -0.00084 2.71698 R10 2.05986 0.00002 -0.00033 0.00023 -0.00009 2.05977 R11 2.56730 0.00066 0.00102 -0.00029 0.00074 2.56804 R12 2.05090 0.00058 0.00101 -0.00040 0.00063 2.05153 R13 2.04558 -0.00010 -0.00039 -0.00013 -0.00052 2.04506 R14 4.12374 0.00971 0.00000 0.00000 -0.00001 4.12373 R15 4.52528 0.00486 -0.00088 -0.00443 -0.00525 4.52004 R16 4.38081 0.00401 0.00351 -0.00242 0.00107 4.38188 R17 2.04523 -0.00045 -0.00017 0.00012 -0.00007 2.04516 R18 2.04555 0.00012 0.00025 0.00008 0.00030 2.04585 R19 2.56687 -0.00098 0.00110 0.00010 0.00119 2.56806 R20 2.04659 -0.00004 0.00037 0.00010 0.00044 2.04703 R21 2.04593 0.00005 -0.00003 -0.00003 -0.00005 2.04587 A1 1.97591 0.00021 -0.00068 0.00021 -0.00046 1.97546 A2 2.14901 -0.00016 -0.00131 -0.00026 -0.00152 2.14749 A3 1.86688 -0.00273 0.00792 0.00235 0.01027 1.87715 A4 2.12642 0.00016 0.00069 0.00000 0.00075 2.12717 A5 1.51564 0.00040 -0.00067 -0.00110 -0.00178 1.51386 A6 1.56767 0.00143 -0.00246 -0.00099 -0.00347 1.56420 A7 1.24458 0.00253 -0.00669 -0.00151 -0.00817 1.23641 A8 1.53559 0.00208 -0.00823 -0.00252 -0.01069 1.52490 A9 2.11048 -0.00042 0.00002 -0.00030 -0.00025 2.11023 A10 2.11760 0.00074 -0.00002 -0.00029 -0.00035 2.11725 A11 2.04251 -0.00032 -0.00004 0.00054 0.00051 2.04302 A12 2.04229 -0.00020 0.00021 0.00057 0.00080 2.04309 A13 2.11785 0.00043 -0.00050 -0.00040 -0.00094 2.11691 A14 2.10996 -0.00022 0.00017 -0.00011 0.00009 2.11005 A15 2.14566 -0.00057 -0.00118 -0.00036 -0.00148 2.14418 A16 2.12481 0.00047 0.00169 -0.00005 0.00178 2.12659 A17 1.54585 0.00176 0.00040 0.00080 0.00120 1.54705 A18 1.97461 0.00040 -0.00114 0.00069 -0.00045 1.97415 A19 1.91009 -0.00311 0.00188 -0.00073 0.00113 1.91122 A20 1.51846 0.00034 -0.00037 -0.00110 -0.00150 1.51697 A21 1.20709 0.00299 -0.00159 0.00108 -0.00051 1.20658 A22 1.97284 -0.00206 -0.00003 -0.00150 -0.00151 1.97133 A23 1.73654 0.00045 -0.00129 -0.00072 -0.00202 1.73452 A24 1.99523 -0.00035 0.00008 -0.00045 -0.00040 1.99483 A25 2.12987 0.00045 -0.00078 0.00066 -0.00013 2.12975 A26 2.12529 0.00043 -0.00040 0.00027 -0.00013 2.12516 A27 1.16898 0.00223 -0.00040 0.00116 0.00074 1.16972 A28 1.71385 0.00025 -0.00007 -0.00011 -0.00014 1.71371 A29 2.00122 -0.00254 -0.00048 -0.00228 -0.00275 1.99847 A30 1.22308 0.00088 0.00714 0.00119 0.00837 1.23145 A31 2.12149 0.00059 -0.00063 0.00037 -0.00028 2.12120 A32 2.12942 0.00028 -0.00133 0.00102 -0.00036 2.12905 A33 1.99628 -0.00046 0.00021 -0.00096 -0.00078 1.99551 A34 1.14436 0.00263 0.00038 0.00194 0.00227 1.14664 D1 -1.75546 0.00074 -0.00110 0.00094 -0.00024 -1.75570 D2 -1.35723 0.00028 -0.00216 0.00130 -0.00088 -1.35811 D3 1.65073 -0.00018 0.00347 0.00115 0.00456 1.65529 D4 2.04896 -0.00064 0.00241 0.00151 0.00392 2.05288 D5 -0.11651 0.00005 0.00141 0.00082 0.00221 -0.11430 D6 0.28173 -0.00042 0.00035 0.00118 0.00156 0.28329 D7 2.87519 0.00110 -0.00521 -0.00098 -0.00621 2.86898 D8 -0.44131 0.00108 -0.00547 -0.00126 -0.00678 -0.44810 D9 0.02043 0.00010 0.00002 -0.00077 -0.00079 0.01964 D10 2.98711 0.00008 -0.00025 -0.00106 -0.00136 2.98575 D11 -1.48349 -0.00126 0.00234 0.00113 0.00351 -1.47998 D12 1.48319 -0.00129 0.00208 0.00085 0.00294 1.48613 D13 0.25642 0.00007 -0.00277 -0.00189 -0.00469 0.25172 D14 2.23419 0.00023 -0.00316 -0.00184 -0.00498 2.22921 D15 -1.92142 0.00028 -0.00224 -0.00173 -0.00392 -1.92534 D16 0.26961 0.00013 -0.00390 -0.00247 -0.00639 0.26322 D17 -2.01036 0.00048 -0.00256 -0.00142 -0.00394 -2.01430 D18 -2.96451 0.00008 -0.00154 -0.00127 -0.00279 -2.96730 D19 0.00540 0.00011 -0.00222 -0.00088 -0.00310 0.00230 D20 0.00870 0.00005 -0.00179 -0.00162 -0.00341 0.00529 D21 2.97861 0.00008 -0.00246 -0.00123 -0.00372 2.97489 D22 0.46043 -0.00125 0.00283 -0.00040 0.00246 0.46289 D23 -2.99447 -0.00001 0.00091 0.00082 0.00177 -2.99271 D24 -1.50072 0.00146 0.00059 0.00002 0.00062 -1.50010 D25 -2.85947 -0.00121 0.00213 0.00007 0.00221 -2.85726 D26 -0.03119 0.00003 0.00021 0.00129 0.00151 -0.02968 D27 1.46257 0.00150 -0.00011 0.00049 0.00036 1.46293 D28 -1.67219 0.00026 -0.00158 -0.00028 -0.00183 -1.67402 D29 1.75845 -0.00092 -0.00035 -0.00130 -0.00158 1.75687 D30 0.09704 -0.00003 -0.00022 0.00004 -0.00019 0.09685 D31 1.96030 -0.00068 -0.00011 -0.00007 -0.00019 1.96011 D32 -0.21453 -0.00013 0.00049 0.00014 0.00068 -0.21385 D33 -2.19550 -0.00037 0.00186 -0.00012 0.00160 -2.19390 D34 2.05141 -0.00072 -0.00025 -0.00062 -0.00091 2.05051 D35 -0.22416 -0.00017 0.00078 0.00032 0.00113 -0.22303 D36 -2.11720 -0.00055 -0.00212 0.00044 -0.00165 -2.11885 D37 -0.12489 0.00000 0.00200 0.00119 0.00320 -0.12169 D38 -1.46891 0.00127 -0.00476 0.00094 -0.00383 -1.47274 D39 1.93998 -0.00091 -0.00013 -0.00102 -0.00120 1.93877 D40 -0.01517 0.00059 0.00061 0.00062 0.00124 -0.01393 D41 2.17822 -0.00220 -0.00041 -0.00226 -0.00270 2.17552 D42 -1.26450 -0.00058 -0.00794 -0.00067 -0.00857 -1.27307 D43 1.23668 0.00044 0.00685 0.00114 0.00797 1.24465 D44 -2.85311 -0.00235 0.00584 -0.00175 0.00402 -2.84909 D45 -0.01265 -0.00072 -0.00169 -0.00015 -0.00185 -0.01449 D46 -2.19278 0.00267 0.00198 0.00308 0.00509 -2.18769 D47 0.00061 -0.00013 0.00097 0.00020 0.00115 0.00176 D48 2.84107 0.00150 -0.00656 0.00179 -0.00472 2.83635 D49 0.10360 -0.00001 -0.00037 -0.00011 -0.00049 0.10311 D50 -1.95199 0.00151 0.00059 0.00186 0.00252 -1.94947 D51 1.46937 -0.00010 0.00780 0.00008 0.00791 1.47729 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.019315 0.001800 NO RMS Displacement 0.003201 0.001200 NO Predicted change in Energy=-6.680573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311037 0.797300 0.016482 2 1 0 1.833389 -0.105467 0.314271 3 1 0 1.970217 1.642878 -0.127725 4 6 0 -0.033592 0.947996 0.134529 5 1 0 -0.494433 1.933599 0.068755 6 6 0 -0.915461 -0.187555 0.135444 7 1 0 -1.984235 0.014561 0.065183 8 6 0 -0.435737 -1.453839 0.020861 9 1 0 0.564971 -1.735083 0.334020 10 1 0 -1.092489 -2.303065 -0.115711 11 6 0 1.362613 -0.212460 -1.938983 12 1 0 2.425771 -0.331634 -1.775400 13 1 0 1.080935 0.745510 -2.357324 14 6 0 0.510109 -1.270760 -1.937144 15 1 0 -0.485854 -1.196731 -2.356652 16 1 0 0.855804 -2.285368 -1.784991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084674 0.000000 3 H 1.081812 1.808534 0.000000 4 C 1.358187 2.151212 2.137029 0.000000 5 H 2.133924 3.104324 2.489503 1.090006 0.000000 6 C 2.437496 2.755884 3.427373 1.437766 2.163564 7 H 3.387310 3.827624 4.280925 2.163589 2.429450 8 C 2.849362 2.655773 3.924328 2.437920 3.388285 9 H 2.659024 2.065169 3.687622 2.756264 3.827784 10 H 3.925134 3.684438 4.995076 3.428306 4.282641 11 C 2.201390 2.304394 2.663103 2.755994 3.476378 12 H 2.393316 2.183756 2.611716 3.366564 4.130349 13 H 2.385494 2.903062 2.562655 2.737244 3.127170 14 C 2.955505 2.859694 3.727627 3.083881 3.911605 15 H 3.582840 3.701834 4.366209 3.318190 3.960005 16 H 3.599359 3.180337 4.406764 3.863965 4.801999 6 7 8 9 10 6 C 0.000000 7 H 1.089984 0.000000 8 C 1.358948 2.134481 0.000000 9 H 2.150803 3.103543 1.085626 0.000000 10 H 2.137709 2.489844 1.082201 1.808877 0.000000 11 C 3.081151 3.907635 2.935315 2.849765 3.704386 12 H 3.851742 4.791216 3.560074 3.143549 4.361108 13 H 3.327176 3.974681 3.576758 3.696335 4.363761 14 C 2.738833 3.447190 2.182184 2.318791 2.636587 15 H 2.722782 3.094780 2.391900 2.938328 2.571730 16 H 3.350562 4.096173 2.370785 2.208529 2.565668 11 12 13 14 15 11 C 0.000000 12 H 1.082251 0.000000 13 H 1.082617 1.818643 0.000000 14 C 1.358957 2.139598 2.137227 0.000000 15 H 2.135432 3.092541 2.495422 1.083241 0.000000 16 H 2.139514 2.506386 3.092649 1.082629 1.819883 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 0.501284 -1.406290 0.508841 2 1 0 0.082876 -1.040316 1.440246 3 1 0 0.453073 -2.482875 0.414199 4 6 0 1.293439 -0.650370 -0.294744 5 1 0 1.896289 -1.109237 -1.078407 6 6 0 1.209599 0.784942 -0.290022 7 1 0 1.750454 1.315827 -1.073413 8 6 0 0.336346 1.438270 0.520737 9 1 0 -0.022030 1.022118 1.457203 10 1 0 0.167666 2.503987 0.437343 11 6 0 -1.460247 -0.752441 -0.246802 12 1 0 -1.890654 -1.339043 0.554394 13 1 0 -1.223165 -1.320764 -1.137228 14 6 0 -1.523153 0.604994 -0.260188 15 1 0 -1.339619 1.171785 -1.164882 16 1 0 -2.018506 1.163890 0.523615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3477637 3.7853721 2.4108852 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 143.7142316784 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000057 0.000297 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109324018264 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000335637 0.008688877 0.016860272 2 1 -0.000002709 -0.000045794 0.000507598 3 1 -0.000054792 0.000008860 -0.000240509 4 6 0.000063443 -0.000119954 -0.000122047 5 1 0.000007357 0.000055989 0.000033900 6 6 0.000062029 -0.000027772 -0.000076157 7 1 -0.000024245 -0.000022810 0.000058360 8 6 -0.008624665 -0.001807734 0.018018509 9 1 -0.000051784 0.000159014 -0.000213834 10 1 -0.000046862 0.000141051 -0.000310913 11 6 0.000081912 -0.009119792 -0.017150958 12 1 0.000008992 0.000103404 -0.000032631 13 1 0.000053748 0.000189741 0.000117141 14 6 0.009103991 0.002122174 -0.017697262 15 1 -0.000125044 -0.000281553 0.000256245 16 1 -0.000115733 -0.000043700 -0.000007715 ------------------------------------------------------------------- Cartesian Forces: Max 0.018018509 RMS 0.005665899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009523796 RMS 0.001806134 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.15D-05 DEPred=-6.68D-06 R= 3.22D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 3.3833D+00 1.4533D-01 Trust test= 3.22D+00 RLast= 4.84D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00620 0.01258 0.01441 0.01851 0.02073 Eigenvalues --- 0.02418 0.02578 0.02694 0.03179 0.03615 Eigenvalues --- 0.04494 0.04676 0.05931 0.06321 0.07593 Eigenvalues --- 0.08822 0.09402 0.10362 0.10783 0.11550 Eigenvalues --- 0.11938 0.12594 0.14193 0.15712 0.16113 Eigenvalues --- 0.18343 0.29967 0.30058 0.32716 0.33950 Eigenvalues --- 0.34316 0.34344 0.35361 0.35840 0.35954 Eigenvalues --- 0.36010 0.40641 0.52927 0.55165 0.75380 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.32392388D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20833 -1.65359 0.35640 0.16555 -0.07670 Iteration 1 RMS(Cart)= 0.00305071 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04974 0.00093 0.00080 -0.00038 0.00044 2.05018 R2 2.04433 0.00001 -0.00043 0.00027 -0.00015 2.04418 R3 2.56660 0.00062 0.00037 0.00004 0.00041 2.56702 R4 4.16002 0.00829 -0.00001 0.00000 0.00000 4.16002 R5 4.50793 0.00429 -0.00113 -0.00210 -0.00322 4.50471 R6 4.35467 0.00337 0.01538 0.00122 0.01660 4.37127 R7 4.12670 0.00217 0.02091 0.00140 0.02232 4.14902 R8 2.05981 0.00005 0.00025 0.00000 0.00026 2.06007 R9 2.71698 0.00114 -0.00049 0.00010 -0.00039 2.71659 R10 2.05977 0.00002 0.00013 -0.00007 0.00006 2.05983 R11 2.56804 0.00041 0.00035 -0.00003 0.00032 2.56836 R12 2.05153 0.00042 0.00064 -0.00051 0.00014 2.05167 R13 2.04506 -0.00004 -0.00072 0.00022 -0.00050 2.04456 R14 4.12373 0.00952 -0.00001 0.00000 0.00000 4.12373 R15 4.52004 0.00479 -0.00443 -0.00394 -0.00836 4.51168 R16 4.38188 0.00392 -0.00013 -0.00277 -0.00289 4.37899 R17 2.04516 -0.00047 0.00004 -0.00004 0.00000 2.04515 R18 2.04585 0.00005 0.00066 -0.00019 0.00046 2.04631 R19 2.56806 -0.00144 0.00024 -0.00058 -0.00033 2.56773 R20 2.04703 -0.00014 0.00103 -0.00033 0.00069 2.04772 R21 2.04587 0.00000 0.00012 -0.00018 -0.00006 2.04581 A1 1.97546 0.00026 0.00021 0.00038 0.00060 1.97606 A2 2.14749 -0.00015 -0.00085 -0.00034 -0.00117 2.14632 A3 1.87715 -0.00274 0.00841 0.00097 0.00939 1.88653 A4 2.12717 0.00012 0.00043 -0.00015 0.00028 2.12744 A5 1.51386 0.00041 -0.00361 -0.00056 -0.00416 1.50970 A6 1.56420 0.00141 -0.00383 0.00000 -0.00384 1.56036 A7 1.23641 0.00255 -0.00678 -0.00050 -0.00728 1.22913 A8 1.52490 0.00210 -0.00886 -0.00101 -0.00985 1.51505 A9 2.11023 -0.00037 -0.00088 0.00026 -0.00061 2.10962 A10 2.11725 0.00067 0.00050 -0.00020 0.00030 2.11755 A11 2.04302 -0.00030 0.00043 -0.00020 0.00023 2.04325 A12 2.04309 -0.00020 0.00070 -0.00014 0.00056 2.04365 A13 2.11691 0.00042 -0.00020 -0.00014 -0.00035 2.11656 A14 2.11005 -0.00021 -0.00039 0.00018 -0.00020 2.10985 A15 2.14418 -0.00049 -0.00128 -0.00007 -0.00135 2.14283 A16 2.12659 0.00034 0.00131 -0.00078 0.00054 2.12714 A17 1.54705 0.00168 0.00015 0.00186 0.00201 1.54906 A18 1.97415 0.00044 0.00106 0.00076 0.00180 1.97596 A19 1.91122 -0.00306 0.00047 -0.00118 -0.00072 1.91050 A20 1.51697 0.00036 -0.00419 -0.00068 -0.00486 1.51210 A21 1.20658 0.00295 0.00001 0.00124 0.00125 1.20783 A22 1.97133 -0.00202 -0.00129 -0.00110 -0.00241 1.96892 A23 1.73452 0.00046 -0.00112 -0.00030 -0.00142 1.73310 A24 1.99483 -0.00034 -0.00115 -0.00004 -0.00120 1.99363 A25 2.12975 0.00046 0.00057 -0.00004 0.00053 2.13028 A26 2.12516 0.00041 0.00036 0.00042 0.00079 2.12595 A27 1.16972 0.00219 0.00046 0.00093 0.00139 1.17111 A28 1.71371 0.00028 0.00053 0.00035 0.00087 1.71458 A29 1.99847 -0.00249 -0.00244 -0.00206 -0.00451 1.99396 A30 1.23145 0.00071 0.00537 -0.00015 0.00522 1.23667 A31 2.12120 0.00057 0.00023 0.00084 0.00107 2.12227 A32 2.12905 0.00029 0.00084 0.00000 0.00083 2.12989 A33 1.99551 -0.00041 -0.00198 -0.00035 -0.00232 1.99318 A34 1.14664 0.00257 0.00190 0.00173 0.00363 1.15027 D1 -1.75570 0.00073 0.00152 0.00057 0.00207 -1.75363 D2 -1.35811 0.00028 0.00118 0.00081 0.00199 -1.35612 D3 1.65529 -0.00021 0.00211 0.00106 0.00315 1.65845 D4 2.05288 -0.00066 0.00177 0.00130 0.00307 2.05596 D5 -0.11430 0.00005 0.00126 0.00051 0.00177 -0.11252 D6 0.28329 -0.00039 0.00092 0.00075 0.00169 0.28498 D7 2.86898 0.00115 -0.00510 -0.00018 -0.00528 2.86370 D8 -0.44810 0.00111 -0.00467 -0.00114 -0.00582 -0.45391 D9 0.01964 0.00011 -0.00439 0.00027 -0.00412 0.01552 D10 2.98575 0.00007 -0.00396 -0.00069 -0.00466 2.98109 D11 -1.47998 -0.00125 0.00227 0.00092 0.00320 -1.47678 D12 1.48613 -0.00129 0.00270 -0.00004 0.00266 1.48879 D13 0.25172 0.00006 -0.00266 -0.00119 -0.00386 0.24787 D14 2.22921 0.00026 -0.00295 -0.00090 -0.00388 2.22534 D15 -1.92534 0.00026 -0.00210 -0.00103 -0.00312 -1.92846 D16 0.26322 0.00013 -0.00398 -0.00150 -0.00547 0.25775 D17 -2.01430 0.00047 -0.00290 -0.00118 -0.00408 -2.01838 D18 -2.96730 0.00010 -0.00311 -0.00017 -0.00327 -2.97057 D19 0.00230 0.00013 -0.00243 -0.00075 -0.00318 -0.00088 D20 0.00529 0.00005 -0.00283 -0.00104 -0.00387 0.00142 D21 2.97489 0.00008 -0.00215 -0.00163 -0.00378 2.97111 D22 0.46289 -0.00124 0.00044 0.00049 0.00092 0.46382 D23 -2.99271 0.00000 0.00501 0.00024 0.00526 -2.98745 D24 -1.50010 0.00144 0.00008 0.00066 0.00074 -1.49936 D25 -2.85726 -0.00121 0.00125 -0.00016 0.00109 -2.85617 D26 -0.02968 0.00003 0.00583 -0.00040 0.00543 -0.02425 D27 1.46293 0.00147 0.00089 0.00002 0.00091 1.46384 D28 -1.67402 0.00029 0.00040 -0.00080 -0.00040 -1.67442 D29 1.75687 -0.00085 -0.00392 -0.00033 -0.00425 1.75262 D30 0.09685 -0.00003 0.00031 0.00070 0.00100 0.09785 D31 1.96011 -0.00063 -0.00160 -0.00095 -0.00255 1.95756 D32 -0.21385 -0.00013 -0.00039 -0.00139 -0.00177 -0.21561 D33 -2.19390 -0.00044 0.00001 -0.00184 -0.00186 -2.19576 D34 2.05051 -0.00069 -0.00082 -0.00125 -0.00206 2.04844 D35 -0.22303 -0.00017 -0.00008 -0.00135 -0.00143 -0.22446 D36 -2.11885 -0.00051 -0.00034 -0.00136 -0.00169 -2.12053 D37 -0.12169 0.00001 0.00204 0.00072 0.00275 -0.11894 D38 -1.47274 0.00129 -0.00124 0.00095 -0.00028 -1.47302 D39 1.93877 -0.00087 -0.00047 -0.00039 -0.00086 1.93792 D40 -0.01393 0.00054 0.00123 0.00063 0.00186 -0.01207 D41 2.17552 -0.00217 -0.00141 -0.00129 -0.00271 2.17281 D42 -1.27307 -0.00046 -0.00538 0.00059 -0.00479 -1.27787 D43 1.24465 0.00037 0.00479 0.00064 0.00543 1.25007 D44 -2.84909 -0.00234 0.00215 -0.00128 0.00086 -2.84823 D45 -0.01449 -0.00063 -0.00182 0.00060 -0.00123 -0.01572 D46 -2.18769 0.00257 0.00370 0.00209 0.00580 -2.18190 D47 0.00176 -0.00013 0.00106 0.00017 0.00123 0.00299 D48 2.83635 0.00157 -0.00291 0.00206 -0.00086 2.83549 D49 0.10311 -0.00001 0.00008 0.00065 0.00073 0.10384 D50 -1.94947 0.00142 0.00140 0.00137 0.00278 -1.94669 D51 1.47729 -0.00027 0.00468 -0.00042 0.00424 1.48153 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.016982 0.001800 NO RMS Displacement 0.003052 0.001200 NO Predicted change in Energy=-5.955726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311979 0.795927 0.017756 2 1 0 1.833002 -0.105309 0.323258 3 1 0 1.971674 1.640129 -0.131463 4 6 0 -0.032921 0.947757 0.133773 5 1 0 -0.492534 1.933870 0.064885 6 6 0 -0.915747 -0.186787 0.135779 7 1 0 -1.984564 0.015757 0.066930 8 6 0 -0.436868 -1.453516 0.020585 9 1 0 0.564077 -1.734191 0.333746 10 1 0 -1.093369 -2.301943 -0.119985 11 6 0 1.361442 -0.211738 -1.938843 12 1 0 2.425481 -0.328185 -1.779077 13 1 0 1.076734 0.747043 -2.353896 14 6 0 0.511529 -1.271894 -1.936322 15 1 0 -0.486243 -1.200655 -2.352951 16 1 0 0.859375 -2.286381 -1.788560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084907 0.000000 3 H 1.081731 1.809021 0.000000 4 C 1.358406 2.150935 2.137319 0.000000 5 H 2.133870 3.103728 2.489409 1.090142 0.000000 6 C 2.437707 2.756339 3.427279 1.437558 2.163636 7 H 3.387960 3.828077 4.281327 2.163793 2.430085 8 C 2.849292 2.657363 3.923625 2.437641 3.388133 9 H 2.657198 2.064833 3.685619 2.754857 3.826667 10 H 3.924470 3.685826 4.993451 3.427753 4.282206 11 C 2.201390 2.313178 2.658650 2.753981 3.472145 12 H 2.394186 2.195568 2.606691 3.366120 4.126973 13 H 2.383792 2.909570 2.556899 2.731321 3.117958 14 C 2.955508 2.865818 3.724167 3.083596 3.910230 15 H 3.583322 3.706855 4.364221 3.317374 3.958689 16 H 3.601146 3.188228 4.404619 3.866678 4.803482 6 7 8 9 10 6 C 0.000000 7 H 1.090016 0.000000 8 C 1.359116 2.134543 0.000000 9 H 2.150239 3.103076 1.085697 0.000000 10 H 2.137955 2.490160 1.081935 1.809790 0.000000 11 C 3.080628 3.907766 2.935181 2.849266 3.701796 12 H 3.853631 4.793176 3.563452 3.147332 4.362409 13 H 3.322725 3.970734 3.573739 3.693611 4.358443 14 C 2.740106 3.449862 2.182184 2.317259 2.633587 15 H 2.721430 3.095230 2.387478 2.933628 2.562728 16 H 3.355955 4.102520 2.376324 2.212758 2.568578 11 12 13 14 15 11 C 0.000000 12 H 1.082249 0.000000 13 H 1.082862 1.818145 0.000000 14 C 1.358782 2.139748 2.137740 0.000000 15 H 2.136207 3.093326 2.497284 1.083607 0.000000 16 H 2.139813 2.507451 3.093302 1.082596 1.818798 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 0.502148 -1.405684 0.510153 2 1 0 0.090538 -1.040400 1.445122 3 1 0 0.450089 -2.481764 0.412771 4 6 0 1.292906 -0.649602 -0.295024 5 1 0 1.893468 -1.108996 -1.080321 6 6 0 1.209710 0.785539 -0.290046 7 1 0 1.751541 1.316928 -1.072464 8 6 0 0.335602 1.438719 0.520193 9 1 0 -0.022427 1.021311 1.456315 10 1 0 0.163313 2.503399 0.434426 11 6 0 -1.458729 -0.753284 -0.248434 12 1 0 -1.890908 -1.343367 0.549242 13 1 0 -1.216815 -1.319573 -1.139155 14 6 0 -1.524184 0.603884 -0.258378 15 1 0 -1.339156 1.174619 -1.160725 16 1 0 -2.024364 1.160403 0.524004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3477012 3.7858445 2.4112693 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 143.7144356106 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000017 -0.000345 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109311745978 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413474 0.008522639 0.016786720 2 1 -0.000041099 -0.000018094 0.000136415 3 1 -0.000032410 0.000050857 -0.000082007 4 6 0.000137329 0.000020612 -0.000029844 5 1 -0.000010354 -0.000012527 -0.000010364 6 6 -0.000009603 -0.000145026 0.000015276 7 1 0.000013631 0.000008549 0.000003081 8 6 -0.008392907 -0.001594035 0.017741579 9 1 -0.000107577 0.000033063 -0.000183726 10 1 -0.000105742 0.000047368 -0.000107171 11 6 0.000226804 -0.008790490 -0.016912686 12 1 -0.000004300 0.000040391 0.000033980 13 1 0.000016486 0.000030238 0.000056510 14 6 0.008708717 0.001961511 -0.017845479 15 1 0.000057493 -0.000160314 0.000207408 16 1 -0.000042995 0.000005259 0.000190309 ------------------------------------------------------------------- Cartesian Forces: Max 0.017845479 RMS 0.005597844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009459456 RMS 0.001794542 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.23D-05 DEPred=-5.96D-06 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 3.3833D+00 1.2652D-01 Trust test= 2.06D+00 RLast= 4.22D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00584 0.01210 0.01363 0.01824 0.02088 Eigenvalues --- 0.02362 0.02575 0.02696 0.03149 0.03624 Eigenvalues --- 0.04208 0.04612 0.04838 0.06423 0.07503 Eigenvalues --- 0.08541 0.09147 0.10362 0.10605 0.11578 Eigenvalues --- 0.11917 0.12645 0.14103 0.15710 0.16112 Eigenvalues --- 0.18295 0.29802 0.30065 0.32728 0.33940 Eigenvalues --- 0.34314 0.34353 0.35662 0.35881 0.35971 Eigenvalues --- 0.36006 0.40499 0.52926 0.54908 0.75972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14977537D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07078 -1.94757 1.05407 -0.14217 -0.03513 Iteration 1 RMS(Cart)= 0.00161618 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 0.00079 -0.00013 0.00000 -0.00014 2.05003 R2 2.04418 0.00003 0.00015 -0.00002 0.00013 2.04431 R3 2.56702 0.00056 -0.00004 -0.00015 -0.00019 2.56683 R4 4.16002 0.00825 0.00001 0.00000 0.00001 4.16003 R5 4.50471 0.00432 -0.00246 0.00073 -0.00173 4.50298 R6 4.37127 0.00323 0.00487 0.00088 0.00575 4.37702 R7 4.14902 0.00208 0.00452 0.00053 0.00505 4.15408 R8 2.06007 -0.00001 0.00019 -0.00013 0.00005 2.06012 R9 2.71659 0.00113 0.00023 -0.00011 0.00012 2.71671 R10 2.05983 -0.00001 0.00005 -0.00007 -0.00002 2.05981 R11 2.56836 0.00037 -0.00011 -0.00003 -0.00014 2.56821 R12 2.05167 0.00035 -0.00038 -0.00010 -0.00049 2.05118 R13 2.04456 0.00004 -0.00002 0.00013 0.00010 2.04466 R14 4.12373 0.00946 0.00001 0.00000 0.00001 4.12374 R15 4.51168 0.00484 -0.00526 -0.00043 -0.00569 4.50599 R16 4.37899 0.00393 -0.00310 -0.00045 -0.00354 4.37544 R17 2.04515 -0.00046 -0.00004 0.00013 0.00009 2.04525 R18 2.04631 -0.00005 0.00010 -0.00005 0.00005 2.04636 R19 2.56773 -0.00133 -0.00098 0.00037 -0.00060 2.56712 R20 2.04772 -0.00027 0.00012 -0.00023 -0.00011 2.04761 R21 2.04581 0.00001 -0.00013 0.00019 0.00006 2.04587 A1 1.97606 0.00025 0.00074 0.00019 0.00092 1.97698 A2 2.14632 -0.00013 -0.00041 -0.00002 -0.00043 2.14588 A3 1.88653 -0.00281 0.00299 0.00038 0.00337 1.88991 A4 2.12744 0.00010 -0.00014 -0.00025 -0.00039 2.12706 A5 1.50970 0.00047 -0.00191 -0.00016 -0.00207 1.50763 A6 1.56036 0.00145 -0.00166 0.00003 -0.00163 1.55872 A7 1.22913 0.00260 -0.00211 -0.00038 -0.00249 1.22664 A8 1.51505 0.00218 -0.00321 -0.00047 -0.00369 1.51136 A9 2.10962 -0.00031 -0.00017 0.00011 -0.00006 2.10956 A10 2.11755 0.00063 0.00018 0.00005 0.00023 2.11778 A11 2.04325 -0.00031 -0.00009 -0.00019 -0.00027 2.04298 A12 2.04365 -0.00024 0.00004 -0.00023 -0.00018 2.04347 A13 2.11656 0.00043 0.00005 0.00009 0.00014 2.11670 A14 2.10985 -0.00018 -0.00010 0.00008 -0.00002 2.10983 A15 2.14283 -0.00043 -0.00028 0.00020 -0.00008 2.14275 A16 2.12714 0.00031 -0.00068 -0.00030 -0.00099 2.12615 A17 1.54906 0.00165 0.00107 0.00093 0.00200 1.55106 A18 1.97596 0.00038 0.00156 0.00006 0.00161 1.97757 A19 1.91050 -0.00305 -0.00116 -0.00039 -0.00155 1.90895 A20 1.51210 0.00046 -0.00221 -0.00056 -0.00277 1.50933 A21 1.20783 0.00291 0.00137 0.00021 0.00157 1.20940 A22 1.96892 -0.00197 -0.00151 0.00033 -0.00118 1.96774 A23 1.73310 0.00044 -0.00044 -0.00037 -0.00081 1.73230 A24 1.99363 -0.00028 -0.00059 -0.00003 -0.00062 1.99301 A25 2.13028 0.00043 0.00053 -0.00025 0.00028 2.13056 A26 2.12595 0.00037 0.00059 0.00030 0.00089 2.12684 A27 1.17111 0.00215 0.00107 -0.00031 0.00076 1.17187 A28 1.71458 0.00028 0.00077 0.00056 0.00133 1.71591 A29 1.99396 -0.00242 -0.00282 -0.00034 -0.00316 1.99080 A30 1.23667 0.00061 -0.00006 -0.00091 -0.00098 1.23569 A31 2.12227 0.00052 0.00094 0.00059 0.00153 2.12379 A32 2.12989 0.00024 0.00080 -0.00052 0.00029 2.13018 A33 1.99318 -0.00030 -0.00116 0.00002 -0.00115 1.99203 A34 1.15027 0.00252 0.00229 0.00020 0.00249 1.15275 D1 -1.75363 0.00071 0.00129 0.00000 0.00130 -1.75233 D2 -1.35612 0.00025 0.00164 0.00002 0.00166 -1.35446 D3 1.65845 -0.00019 0.00058 0.00036 0.00095 1.65939 D4 2.05596 -0.00065 0.00093 0.00039 0.00131 2.05726 D5 -0.11252 0.00007 0.00072 0.00005 0.00078 -0.11174 D6 0.28498 -0.00039 0.00107 0.00008 0.00114 0.28613 D7 2.86370 0.00119 -0.00091 -0.00022 -0.00113 2.86257 D8 -0.45391 0.00115 -0.00147 -0.00037 -0.00183 -0.45575 D9 0.01552 0.00020 -0.00181 0.00010 -0.00170 0.01382 D10 2.98109 0.00016 -0.00237 -0.00004 -0.00241 2.97868 D11 -1.47678 -0.00126 0.00148 0.00026 0.00174 -1.47505 D12 1.48879 -0.00130 0.00092 0.00011 0.00103 1.48982 D13 0.24787 0.00005 -0.00166 -0.00007 -0.00173 0.24614 D14 2.22534 0.00027 -0.00132 0.00011 -0.00120 2.22414 D15 -1.92846 0.00023 -0.00121 -0.00013 -0.00135 -1.92980 D16 0.25775 0.00013 -0.00227 -0.00007 -0.00235 0.25540 D17 -2.01838 0.00050 -0.00182 -0.00038 -0.00221 -2.02058 D18 -2.97057 0.00011 -0.00125 0.00006 -0.00118 -2.97175 D19 -0.00088 0.00014 -0.00130 -0.00028 -0.00158 -0.00247 D20 0.00142 0.00007 -0.00180 -0.00005 -0.00184 -0.00043 D21 2.97111 0.00010 -0.00185 -0.00039 -0.00225 2.96886 D22 0.46382 -0.00122 -0.00035 0.00046 0.00011 0.46393 D23 -2.98745 -0.00010 0.00228 0.00031 0.00258 -2.98487 D24 -1.49936 0.00145 0.00038 0.00025 0.00063 -1.49873 D25 -2.85617 -0.00119 -0.00040 0.00007 -0.00032 -2.85650 D26 -0.02425 -0.00007 0.00223 -0.00009 0.00215 -0.02210 D27 1.46384 0.00148 0.00034 -0.00014 0.00020 1.46404 D28 -1.67442 0.00027 0.00043 -0.00024 0.00019 -1.67423 D29 1.75262 -0.00077 -0.00165 -0.00003 -0.00169 1.75093 D30 0.09785 -0.00004 0.00082 0.00077 0.00159 0.09945 D31 1.95756 -0.00057 -0.00167 -0.00120 -0.00287 1.95469 D32 -0.21561 -0.00013 -0.00156 -0.00172 -0.00328 -0.21889 D33 -2.19576 -0.00043 -0.00230 -0.00155 -0.00386 -2.19962 D34 2.04844 -0.00071 -0.00133 -0.00087 -0.00220 2.04624 D35 -0.22446 -0.00017 -0.00143 -0.00180 -0.00323 -0.22769 D36 -2.12053 -0.00057 -0.00071 -0.00156 -0.00228 -2.12281 D37 -0.11894 0.00001 0.00112 0.00005 0.00117 -0.11777 D38 -1.47302 0.00123 0.00176 0.00009 0.00184 -1.47117 D39 1.93792 -0.00089 -0.00043 0.00008 -0.00035 1.93756 D40 -0.01207 0.00049 0.00090 0.00033 0.00124 -0.01083 D41 2.17281 -0.00215 -0.00160 0.00072 -0.00088 2.17193 D42 -1.27787 -0.00039 0.00054 0.00105 0.00159 -1.27628 D43 1.25007 0.00032 0.00075 -0.00003 0.00071 1.25078 D44 -2.84823 -0.00232 -0.00175 0.00035 -0.00140 -2.84964 D45 -0.01572 -0.00056 0.00038 0.00068 0.00106 -0.01466 D46 -2.18190 0.00250 0.00294 0.00002 0.00295 -2.17894 D47 0.00299 -0.00014 0.00044 0.00040 0.00084 0.00382 D48 2.83549 0.00162 0.00257 0.00073 0.00330 2.83880 D49 0.10384 -0.00002 0.00070 0.00082 0.00153 0.10537 D50 -1.94669 0.00139 0.00143 -0.00014 0.00129 -1.94540 D51 1.48153 -0.00032 -0.00085 -0.00035 -0.00119 1.48034 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006194 0.001800 NO RMS Displacement 0.001616 0.001200 NO Predicted change in Energy=-1.567944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312679 0.795257 0.018126 2 1 0 1.833153 -0.105440 0.325874 3 1 0 1.972128 1.639299 -0.133571 4 6 0 -0.032113 0.947483 0.133721 5 1 0 -0.491473 1.933655 0.063535 6 6 0 -0.915532 -0.186675 0.136142 7 1 0 -1.984249 0.016602 0.068069 8 6 0 -0.437600 -1.453589 0.019939 9 1 0 0.563230 -1.734900 0.332001 10 1 0 -1.095507 -2.300659 -0.122645 11 6 0 1.360676 -0.211114 -1.939182 12 1 0 2.425022 -0.325596 -1.779712 13 1 0 1.074521 0.748081 -2.352349 14 6 0 0.512585 -1.272318 -1.936138 15 1 0 -0.486091 -1.203933 -2.350927 16 1 0 0.861618 -2.286268 -1.787267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084831 0.000000 3 H 1.081801 1.809563 0.000000 4 C 1.358308 2.150532 2.137063 0.000000 5 H 2.133770 3.103324 2.488941 1.090171 0.000000 6 C 2.437835 2.756423 3.427172 1.437620 2.163538 7 H 3.387998 3.828044 4.280973 2.163720 2.429711 8 C 2.849699 2.658462 3.923813 2.437727 3.387952 9 H 2.657420 2.065885 3.686050 2.754801 3.826586 10 H 3.924776 3.687439 4.993373 3.427384 4.281230 11 C 2.201395 2.316221 2.656715 2.753023 3.470067 12 H 2.392872 2.198242 2.603018 3.364441 4.124041 13 H 2.382876 2.911512 2.554006 2.728543 3.113586 14 C 2.955362 2.867438 3.722503 3.083590 3.909614 15 H 3.583957 3.708213 4.363883 3.317855 3.959054 16 H 3.599819 3.188300 4.402047 3.866018 4.802507 6 7 8 9 10 6 C 0.000000 7 H 1.090005 0.000000 8 C 1.359041 2.134455 0.000000 9 H 2.149906 3.102752 1.085440 0.000000 10 H 2.137356 2.489163 1.081989 1.810579 0.000000 11 C 3.080371 3.907612 2.935250 2.848879 3.701194 12 H 3.853452 4.793022 3.564508 3.148291 4.363585 13 H 3.320643 3.968571 3.572339 3.692200 4.356078 14 C 2.740891 3.451426 2.182189 2.315383 2.632907 15 H 2.721166 3.096082 2.384468 2.929352 2.557233 16 H 3.356494 4.104198 2.376408 2.210054 2.569341 11 12 13 14 15 11 C 0.000000 12 H 1.082298 0.000000 13 H 1.082888 1.817841 0.000000 14 C 1.358462 2.139665 2.137993 0.000000 15 H 2.136766 3.093920 2.499173 1.083550 0.000000 16 H 2.139719 2.507693 3.093851 1.082626 1.818099 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 0.501776 -1.405711 0.510779 2 1 0 0.092436 -1.040495 1.446683 3 1 0 0.447757 -2.481596 0.411553 4 6 0 1.292398 -0.649973 -0.294688 5 1 0 1.891810 -1.109568 -1.080787 6 6 0 1.210120 0.785282 -0.289748 7 1 0 1.752858 1.316150 -1.071877 8 6 0 0.335697 1.439131 0.519483 9 1 0 -0.023421 1.022122 1.455067 10 1 0 0.163246 2.503627 0.431107 11 6 0 -1.458325 -0.753055 -0.249607 12 1 0 -1.890049 -1.344932 0.547051 13 1 0 -1.214187 -1.318527 -1.140272 14 6 0 -1.524563 0.603770 -0.257404 15 1 0 -1.338926 1.177470 -1.157675 16 1 0 -2.024144 1.159087 0.526256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3475529 3.7868341 2.4113292 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 143.7203411472 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000033 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109307953501 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383511 0.008600620 0.016798281 2 1 0.000010543 -0.000044133 0.000038305 3 1 0.000000716 0.000016190 0.000015340 4 6 0.000006199 0.000045090 0.000007112 5 1 -0.000013174 -0.000011866 -0.000010622 6 6 -0.000024935 -0.000048490 0.000042933 7 1 0.000000906 0.000011658 -0.000006140 8 6 -0.008555923 -0.001545428 0.017717021 9 1 -0.000045830 -0.000067591 -0.000091448 10 1 -0.000029987 -0.000017933 -0.000005146 11 6 0.000390591 -0.008576069 -0.016827635 12 1 -0.000002193 -0.000009491 -0.000011045 13 1 -0.000020404 -0.000034347 -0.000048968 14 6 0.008545898 0.001732999 -0.017824221 15 1 0.000085019 -0.000052730 0.000074333 16 1 0.000036087 0.000001520 0.000131899 ------------------------------------------------------------------- Cartesian Forces: Max 0.017824221 RMS 0.005583571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009512612 RMS 0.001802661 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -3.79D-06 DEPred=-1.57D-06 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 3.3833D+00 5.6870D-02 Trust test= 2.42D+00 RLast= 1.90D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00554 0.01034 0.01332 0.01939 0.02101 Eigenvalues --- 0.02450 0.02507 0.02683 0.02862 0.03222 Eigenvalues --- 0.03635 0.04430 0.04642 0.06190 0.07449 Eigenvalues --- 0.08587 0.09566 0.10282 0.10470 0.11537 Eigenvalues --- 0.11890 0.12476 0.14108 0.15707 0.16075 Eigenvalues --- 0.18239 0.29787 0.30093 0.32729 0.33824 Eigenvalues --- 0.34312 0.34338 0.35271 0.35857 0.35941 Eigenvalues --- 0.36002 0.40492 0.52951 0.54753 0.73045 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.10985991D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84374 -1.24555 0.60252 -0.20078 0.00007 Iteration 1 RMS(Cart)= 0.00108421 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05003 0.00082 -0.00015 0.00011 -0.00005 2.04999 R2 2.04431 0.00001 0.00010 -0.00001 0.00010 2.04440 R3 2.56683 0.00069 -0.00016 0.00014 -0.00002 2.56681 R4 4.16003 0.00827 0.00001 0.00000 0.00000 4.16003 R5 4.50298 0.00438 -0.00051 0.00102 0.00051 4.50349 R6 4.37702 0.00319 0.00190 0.00041 0.00231 4.37933 R7 4.15408 0.00208 0.00132 0.00044 0.00176 4.15584 R8 2.06012 0.00000 -0.00007 0.00005 -0.00002 2.06011 R9 2.71671 0.00114 0.00009 0.00003 0.00012 2.71682 R10 2.05981 0.00000 -0.00006 0.00005 0.00000 2.05981 R11 2.56821 0.00048 -0.00010 0.00004 -0.00007 2.56815 R12 2.05118 0.00045 -0.00034 0.00008 -0.00026 2.05093 R13 2.04466 0.00003 0.00019 0.00001 0.00020 2.04486 R14 4.12374 0.00951 0.00001 0.00000 0.00000 4.12374 R15 4.50599 0.00492 -0.00249 -0.00012 -0.00262 4.50337 R16 4.37544 0.00400 -0.00161 -0.00031 -0.00193 4.37351 R17 2.04525 -0.00045 0.00006 -0.00002 0.00005 2.04530 R18 2.04636 -0.00005 -0.00009 -0.00005 -0.00014 2.04622 R19 2.56712 -0.00116 -0.00014 -0.00012 -0.00025 2.56687 R20 2.04761 -0.00024 -0.00028 -0.00010 -0.00038 2.04723 R21 2.04587 0.00003 0.00006 0.00009 0.00016 2.04603 A1 1.97698 0.00021 0.00044 -0.00009 0.00035 1.97733 A2 2.14588 -0.00012 -0.00020 0.00008 -0.00012 2.14577 A3 1.88991 -0.00286 0.00113 0.00012 0.00126 1.89116 A4 2.12706 0.00012 -0.00029 0.00003 -0.00026 2.12680 A5 1.50763 0.00052 -0.00044 0.00007 -0.00036 1.50727 A6 1.55872 0.00147 -0.00053 -0.00024 -0.00078 1.55795 A7 1.22664 0.00263 -0.00082 -0.00018 -0.00100 1.22563 A8 1.51136 0.00223 -0.00130 -0.00032 -0.00163 1.50974 A9 2.10956 -0.00031 0.00014 -0.00001 0.00014 2.10969 A10 2.11778 0.00063 0.00001 0.00006 0.00006 2.11784 A11 2.04298 -0.00031 -0.00022 -0.00006 -0.00028 2.04270 A12 2.04347 -0.00025 -0.00022 -0.00004 -0.00026 2.04321 A13 2.11670 0.00044 0.00007 0.00009 0.00016 2.11685 A14 2.10983 -0.00018 0.00008 -0.00005 0.00003 2.10987 A15 2.14275 -0.00042 0.00018 0.00027 0.00045 2.14320 A16 2.12615 0.00036 -0.00069 0.00004 -0.00066 2.12550 A17 1.55106 0.00165 0.00112 0.00049 0.00161 1.55266 A18 1.97757 0.00030 0.00054 -0.00027 0.00027 1.97784 A19 1.90895 -0.00306 -0.00079 -0.00031 -0.00110 1.90785 A20 1.50933 0.00052 -0.00068 -0.00038 -0.00106 1.50827 A21 1.20940 0.00291 0.00072 0.00013 0.00085 1.21026 A22 1.96774 -0.00194 -0.00033 0.00058 0.00025 1.96799 A23 1.73230 0.00043 -0.00052 -0.00033 -0.00085 1.73145 A24 1.99301 -0.00025 -0.00013 0.00006 -0.00006 1.99295 A25 2.13056 0.00042 0.00000 -0.00017 -0.00017 2.13039 A26 2.12684 0.00034 0.00040 0.00002 0.00043 2.12727 A27 1.17187 0.00214 0.00023 -0.00044 -0.00022 1.17165 A28 1.71591 0.00029 0.00075 0.00068 0.00143 1.71734 A29 1.99080 -0.00239 -0.00141 -0.00013 -0.00154 1.98926 A30 1.23569 0.00062 -0.00124 -0.00059 -0.00183 1.23386 A31 2.12379 0.00048 0.00080 0.00006 0.00086 2.12466 A32 2.13018 0.00022 -0.00016 -0.00034 -0.00051 2.12967 A33 1.99203 -0.00025 -0.00019 0.00023 0.00003 1.99207 A34 1.15275 0.00252 0.00110 0.00006 0.00115 1.15390 D1 -1.75233 0.00069 0.00022 0.00007 0.00028 -1.75205 D2 -1.35446 0.00022 0.00042 0.00013 0.00056 -1.35391 D3 1.65939 -0.00018 0.00045 -0.00001 0.00043 1.65983 D4 2.05726 -0.00066 0.00065 0.00005 0.00070 2.05797 D5 -0.11174 0.00007 0.00039 0.00017 0.00056 -0.11118 D6 0.28613 -0.00040 0.00060 0.00023 0.00084 0.28696 D7 2.86257 0.00120 -0.00008 -0.00003 -0.00011 2.86246 D8 -0.45575 0.00116 -0.00057 -0.00012 -0.00070 -0.45644 D9 0.01382 0.00024 0.00006 -0.00010 -0.00004 0.01377 D10 2.97868 0.00020 -0.00043 -0.00019 -0.00063 2.97805 D11 -1.47505 -0.00128 0.00089 -0.00004 0.00085 -1.47419 D12 1.48982 -0.00132 0.00039 -0.00013 0.00027 1.49009 D13 0.24614 0.00005 -0.00085 -0.00033 -0.00118 0.24495 D14 2.22414 0.00023 -0.00045 -0.00039 -0.00084 2.22329 D15 -1.92980 0.00021 -0.00067 -0.00035 -0.00102 -1.93082 D16 0.25540 0.00014 -0.00107 -0.00028 -0.00135 0.25405 D17 -2.02058 0.00053 -0.00101 -0.00042 -0.00143 -2.02201 D18 -2.97175 0.00012 -0.00024 0.00007 -0.00017 -2.97193 D19 -0.00247 0.00016 -0.00068 0.00005 -0.00063 -0.00309 D20 -0.00043 0.00008 -0.00068 -0.00002 -0.00070 -0.00113 D21 2.96886 0.00012 -0.00112 -0.00003 -0.00115 2.96771 D22 0.46393 -0.00122 0.00021 0.00015 0.00037 0.46429 D23 -2.98487 -0.00015 0.00042 0.00027 0.00069 -2.98418 D24 -1.49873 0.00147 0.00036 0.00013 0.00049 -1.49824 D25 -2.85650 -0.00118 -0.00027 0.00014 -0.00013 -2.85662 D26 -0.02210 -0.00012 -0.00007 0.00026 0.00019 -0.02191 D27 1.46404 0.00151 -0.00012 0.00011 -0.00001 1.46403 D28 -1.67423 0.00026 -0.00005 0.00002 -0.00002 -1.67425 D29 1.75093 -0.00074 -0.00004 -0.00012 -0.00016 1.75076 D30 0.09945 -0.00005 0.00090 0.00056 0.00147 0.10091 D31 1.95469 -0.00055 -0.00144 -0.00083 -0.00226 1.95243 D32 -0.21889 -0.00011 -0.00192 -0.00126 -0.00317 -0.22206 D33 -2.19962 -0.00035 -0.00219 -0.00081 -0.00299 -2.20261 D34 2.04624 -0.00073 -0.00121 -0.00084 -0.00205 2.04419 D35 -0.22769 -0.00016 -0.00192 -0.00133 -0.00325 -0.23093 D36 -2.12281 -0.00062 -0.00157 -0.00140 -0.00297 -2.12578 D37 -0.11777 0.00000 0.00052 0.00014 0.00066 -0.11711 D38 -1.47117 0.00118 0.00089 -0.00014 0.00075 -1.47042 D39 1.93756 -0.00090 -0.00020 0.00022 0.00003 1.93759 D40 -0.01083 0.00049 0.00055 0.00045 0.00100 -0.00983 D41 2.17193 -0.00214 -0.00019 0.00091 0.00071 2.17265 D42 -1.27628 -0.00042 0.00155 0.00072 0.00227 -1.27400 D43 1.25078 0.00033 0.00002 0.00031 0.00032 1.25111 D44 -2.84964 -0.00229 -0.00072 0.00076 0.00004 -2.84960 D45 -0.01466 -0.00057 0.00102 0.00058 0.00160 -0.01306 D46 -2.17894 0.00248 0.00118 -0.00005 0.00113 -2.17781 D47 0.00382 -0.00014 0.00044 0.00040 0.00085 0.00467 D48 2.83880 0.00158 0.00218 0.00022 0.00241 2.84120 D49 0.10537 -0.00002 0.00090 0.00061 0.00151 0.10688 D50 -1.94540 0.00139 0.00048 -0.00029 0.00018 -1.94522 D51 1.48034 -0.00027 -0.00113 -0.00003 -0.00116 1.47917 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004440 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-5.964483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313115 0.794796 0.018237 2 1 0 1.833320 -0.105842 0.326529 3 1 0 1.972543 1.638810 -0.134071 4 6 0 -0.031615 0.947394 0.133950 5 1 0 -0.490890 1.933563 0.063306 6 6 0 -0.915454 -0.186515 0.136427 7 1 0 -1.984063 0.017406 0.068613 8 6 0 -0.438229 -1.453585 0.019447 9 1 0 0.562319 -1.736009 0.330933 10 1 0 -1.097222 -2.299850 -0.123706 11 6 0 1.360101 -0.210457 -1.939670 12 1 0 2.424617 -0.323892 -1.780409 13 1 0 1.072958 0.748579 -2.352325 14 6 0 0.513268 -1.272492 -1.936008 15 1 0 -0.485544 -1.206282 -2.350297 16 1 0 0.863821 -2.285741 -1.785340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084807 0.000000 3 H 1.081851 1.809791 0.000000 4 C 1.358299 2.150436 2.136947 0.000000 5 H 2.133836 3.103290 2.488844 1.090162 0.000000 6 C 2.437922 2.756521 3.427173 1.437681 2.163408 7 H 3.387957 3.828070 4.280743 2.163607 2.429248 8 C 2.849987 2.659068 3.924066 2.437857 3.387842 9 H 2.658278 2.067101 3.687053 2.755396 3.827091 10 H 3.925138 3.688422 4.993656 3.427316 4.280700 11 C 2.201395 2.317442 2.656137 2.752706 3.469137 12 H 2.392075 2.199174 2.601345 3.363630 4.122568 13 H 2.383144 2.912807 2.553902 2.727851 3.112087 14 C 2.955081 2.867521 3.721845 3.083749 3.909524 15 H 3.584611 3.708570 4.364446 3.319013 3.960320 16 H 3.597841 3.186200 4.399778 3.865053 4.801589 6 7 8 9 10 6 C 0.000000 7 H 1.090003 0.000000 8 C 1.359005 2.134441 0.000000 9 H 2.150018 3.102795 1.085303 0.000000 10 H 2.137029 2.488604 1.082094 1.810715 0.000000 11 C 3.080407 3.907500 2.935558 2.849456 3.701584 12 H 3.853467 4.792893 3.565330 3.149602 4.364908 13 H 3.319951 3.967484 3.571907 3.692398 4.355381 14 C 2.741456 3.452391 2.182188 2.314362 2.633169 15 H 2.721864 3.097434 2.383083 2.927050 2.554946 16 H 3.356450 4.105127 2.375936 2.207197 2.570392 11 12 13 14 15 11 C 0.000000 12 H 1.082324 0.000000 13 H 1.082814 1.817763 0.000000 14 C 1.358328 2.139464 2.138060 0.000000 15 H 2.136981 3.093932 2.500083 1.083349 0.000000 16 H 2.139372 2.506982 3.093915 1.082710 1.818019 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 0.500034 -1.406143 0.511230 2 1 0 0.091719 -1.040376 1.447338 3 1 0 0.444396 -2.481957 0.411574 4 6 0 1.291624 -0.651534 -0.294329 5 1 0 1.890101 -1.111808 -1.080731 6 6 0 1.211223 0.783890 -0.289663 7 1 0 1.754898 1.313659 -1.071883 8 6 0 0.337226 1.439180 0.518804 9 1 0 -0.023063 1.023524 1.454381 10 1 0 0.166335 2.503921 0.429080 11 6 0 -1.458914 -0.751605 -0.250510 12 1 0 -1.890986 -1.343971 0.545631 13 1 0 -1.214653 -1.316524 -1.141403 14 6 0 -1.524200 0.605139 -0.256705 15 1 0 -1.338535 1.180446 -1.155702 16 1 0 -2.022173 1.159520 0.528755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3473665 3.7870373 2.4111695 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 143.7210784814 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000014 0.000530 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109306816538 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407474 0.008653795 0.016826746 2 1 0.000022507 -0.000047106 0.000000704 3 1 0.000010015 -0.000010263 0.000039354 4 6 -0.000015866 0.000000529 -0.000008245 5 1 0.000000498 0.000002559 0.000000942 6 6 0.000014792 0.000005618 0.000021536 7 1 -0.000008865 0.000000049 -0.000000151 8 6 -0.008691848 -0.001559188 0.017756333 9 1 -0.000009942 -0.000069370 -0.000046862 10 1 0.000020555 -0.000022341 0.000011546 11 6 0.000460933 -0.008508062 -0.016779164 12 1 0.000006428 -0.000004537 -0.000025263 13 1 -0.000038694 -0.000025326 -0.000098791 14 6 0.008579385 0.001598278 -0.017756351 15 1 0.000027821 -0.000010299 0.000001151 16 1 0.000029755 -0.000004335 0.000056515 ------------------------------------------------------------------- Cartesian Forces: Max 0.017756351 RMS 0.005584726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009535055 RMS 0.001805619 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -1.14D-06 DEPred=-5.96D-07 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 3.3833D+00 3.4084D-02 Trust test= 1.91D+00 RLast= 1.14D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00476 0.00796 0.01298 0.01868 0.02055 Eigenvalues --- 0.02193 0.02526 0.02668 0.02875 0.03242 Eigenvalues --- 0.03653 0.04295 0.04725 0.05900 0.07395 Eigenvalues --- 0.08575 0.09274 0.10057 0.10378 0.11692 Eigenvalues --- 0.11987 0.12500 0.14076 0.15711 0.16094 Eigenvalues --- 0.18199 0.29666 0.30079 0.32749 0.33941 Eigenvalues --- 0.34306 0.34363 0.35247 0.35896 0.35959 Eigenvalues --- 0.36063 0.40991 0.52895 0.55375 0.73617 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.10586073D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.41048 -1.92573 0.60950 -0.11390 0.01964 Iteration 1 RMS(Cart)= 0.00129316 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04999 0.00083 0.00004 -0.00001 0.00003 2.05002 R2 2.04440 -0.00001 0.00006 -0.00004 0.00002 2.04442 R3 2.56681 0.00069 0.00009 -0.00014 -0.00005 2.56676 R4 4.16003 0.00828 0.00000 0.00000 0.00000 4.16003 R5 4.50349 0.00439 0.00134 0.00094 0.00228 4.50577 R6 4.37933 0.00317 0.00149 -0.00003 0.00146 4.38079 R7 4.15584 0.00208 0.00139 -0.00002 0.00137 4.15721 R8 2.06011 0.00000 -0.00002 0.00001 -0.00001 2.06010 R9 2.71682 0.00113 0.00008 -0.00007 0.00002 2.71684 R10 2.05981 0.00001 0.00001 0.00002 0.00004 2.05984 R11 2.56815 0.00050 -0.00001 -0.00007 -0.00008 2.56807 R12 2.05093 0.00050 -0.00011 0.00003 -0.00009 2.05084 R13 2.04486 0.00000 0.00019 -0.00004 0.00015 2.04501 R14 4.12374 0.00954 -0.00001 0.00000 0.00000 4.12374 R15 4.50337 0.00496 -0.00145 -0.00023 -0.00168 4.50169 R16 4.37351 0.00402 -0.00119 -0.00043 -0.00162 4.37189 R17 2.04530 -0.00045 0.00002 0.00005 0.00007 2.04536 R18 2.04622 -0.00002 -0.00018 0.00009 -0.00010 2.04612 R19 2.56687 -0.00106 -0.00010 0.00019 0.00009 2.56696 R20 2.04723 -0.00017 -0.00043 0.00012 -0.00030 2.04693 R21 2.04603 0.00002 0.00019 0.00003 0.00021 2.04624 A1 1.97733 0.00019 0.00008 -0.00007 0.00001 1.97733 A2 2.14577 -0.00011 -0.00002 0.00005 0.00002 2.14579 A3 1.89116 -0.00287 0.00072 -0.00002 0.00070 1.89186 A4 2.12680 0.00014 -0.00015 0.00005 -0.00010 2.12670 A5 1.50727 0.00053 0.00020 0.00028 0.00048 1.50774 A6 1.55795 0.00147 -0.00055 -0.00031 -0.00086 1.55709 A7 1.22563 0.00264 -0.00066 0.00002 -0.00064 1.22500 A8 1.50974 0.00224 -0.00111 -0.00027 -0.00138 1.50836 A9 2.10969 -0.00034 0.00017 -0.00013 0.00005 2.10974 A10 2.11784 0.00065 0.00000 0.00004 0.00003 2.11788 A11 2.04270 -0.00030 -0.00024 0.00012 -0.00012 2.04259 A12 2.04321 -0.00024 -0.00023 0.00007 -0.00016 2.04305 A13 2.11685 0.00046 0.00013 0.00007 0.00020 2.11705 A14 2.10987 -0.00020 0.00003 -0.00010 -0.00006 2.10980 A15 2.14320 -0.00043 0.00058 0.00007 0.00065 2.14385 A16 2.12550 0.00040 -0.00040 0.00014 -0.00026 2.12524 A17 1.55266 0.00165 0.00141 0.00034 0.00175 1.55441 A18 1.97784 0.00028 -0.00026 -0.00016 -0.00043 1.97741 A19 1.90785 -0.00306 -0.00084 -0.00026 -0.00110 1.90675 A20 1.50827 0.00053 -0.00050 -0.00028 -0.00078 1.50749 A21 1.21026 0.00291 0.00052 0.00019 0.00071 1.21097 A22 1.96799 -0.00193 0.00076 0.00054 0.00131 1.96930 A23 1.73145 0.00043 -0.00087 -0.00043 -0.00130 1.73015 A24 1.99295 -0.00025 0.00013 -0.00009 0.00004 1.99298 A25 2.13039 0.00043 -0.00034 0.00015 -0.00019 2.13020 A26 2.12727 0.00033 0.00022 -0.00007 0.00016 2.12743 A27 1.17165 0.00214 -0.00058 -0.00041 -0.00099 1.17066 A28 1.71734 0.00029 0.00141 0.00046 0.00187 1.71921 A29 1.98926 -0.00238 -0.00091 -0.00019 -0.00110 1.98816 A30 1.23386 0.00066 -0.00176 -0.00030 -0.00206 1.23180 A31 2.12466 0.00045 0.00054 -0.00009 0.00045 2.12510 A32 2.12967 0.00024 -0.00078 0.00011 -0.00067 2.12900 A33 1.99207 -0.00026 0.00044 -0.00002 0.00041 1.99248 A34 1.15390 0.00251 0.00064 0.00010 0.00074 1.15464 D1 -1.75205 0.00069 -0.00007 0.00001 -0.00006 -1.75211 D2 -1.35391 0.00022 0.00013 0.00025 0.00038 -1.35353 D3 1.65983 -0.00019 0.00033 -0.00010 0.00023 1.66005 D4 2.05797 -0.00066 0.00053 0.00014 0.00067 2.05864 D5 -0.11118 0.00007 0.00052 0.00029 0.00081 -0.11037 D6 0.28696 -0.00040 0.00072 0.00053 0.00125 0.28821 D7 2.86246 0.00120 0.00005 -0.00008 -0.00003 2.86243 D8 -0.45644 0.00117 -0.00045 0.00016 -0.00030 -0.45674 D9 0.01377 0.00025 0.00044 -0.00018 0.00027 0.01404 D10 2.97805 0.00022 -0.00006 0.00006 0.00000 2.97805 D11 -1.47419 -0.00130 0.00054 -0.00031 0.00023 -1.47396 D12 1.49009 -0.00132 0.00004 -0.00007 -0.00003 1.49005 D13 0.24495 0.00005 -0.00105 -0.00061 -0.00166 0.24329 D14 2.22329 0.00022 -0.00084 -0.00060 -0.00144 2.22185 D15 -1.93082 0.00020 -0.00096 -0.00054 -0.00150 -1.93232 D16 0.25405 0.00014 -0.00108 -0.00057 -0.00165 0.25240 D17 -2.02201 0.00054 -0.00119 -0.00050 -0.00169 -2.02370 D18 -2.97193 0.00012 0.00011 -0.00008 0.00002 -2.97190 D19 -0.00309 0.00017 -0.00031 0.00014 -0.00017 -0.00326 D20 -0.00113 0.00008 -0.00033 0.00012 -0.00022 -0.00135 D21 2.96771 0.00013 -0.00075 0.00034 -0.00041 2.96730 D22 0.46429 -0.00122 0.00050 -0.00012 0.00038 0.46468 D23 -2.98418 -0.00016 0.00010 0.00006 0.00016 -2.98402 D24 -1.49824 0.00146 0.00042 -0.00007 0.00035 -1.49789 D25 -2.85662 -0.00117 0.00004 0.00013 0.00017 -2.85645 D26 -0.02191 -0.00011 -0.00036 0.00031 -0.00005 -0.02196 D27 1.46403 0.00151 -0.00004 0.00018 0.00014 1.46417 D28 -1.67425 0.00027 -0.00013 0.00006 -0.00007 -1.67432 D29 1.75076 -0.00074 0.00028 -0.00016 0.00012 1.75088 D30 0.10091 -0.00006 0.00135 0.00035 0.00169 0.10261 D31 1.95243 -0.00055 -0.00195 -0.00058 -0.00253 1.94990 D32 -0.22206 -0.00010 -0.00297 -0.00075 -0.00371 -0.22577 D33 -2.20261 -0.00032 -0.00244 -0.00045 -0.00289 -2.20550 D34 2.04419 -0.00075 -0.00193 -0.00068 -0.00261 2.04158 D35 -0.23093 -0.00015 -0.00307 -0.00078 -0.00386 -0.23479 D36 -2.12578 -0.00061 -0.00315 -0.00069 -0.00384 -2.12962 D37 -0.11711 0.00000 0.00052 0.00026 0.00078 -0.11633 D38 -1.47042 0.00117 0.00016 0.00009 0.00025 -1.47017 D39 1.93759 -0.00091 0.00016 0.00010 0.00027 1.93786 D40 -0.00983 0.00049 0.00092 0.00050 0.00142 -0.00841 D41 2.17265 -0.00214 0.00126 0.00058 0.00184 2.17449 D42 -1.27400 -0.00045 0.00210 0.00057 0.00268 -1.27132 D43 1.25111 0.00035 0.00045 0.00023 0.00068 1.25179 D44 -2.84960 -0.00228 0.00078 0.00032 0.00110 -2.84850 D45 -0.01306 -0.00059 0.00163 0.00031 0.00194 -0.01113 D46 -2.17781 0.00249 0.00052 0.00018 0.00070 -2.17711 D47 0.00467 -0.00014 0.00086 0.00027 0.00112 0.00579 D48 2.84120 0.00155 0.00170 0.00026 0.00196 2.84316 D49 0.10688 -0.00003 0.00142 0.00037 0.00179 0.10867 D50 -1.94522 0.00140 -0.00020 -0.00004 -0.00024 -1.94546 D51 1.47917 -0.00024 -0.00078 -0.00006 -0.00084 1.47833 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005258 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-3.396935D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313505 0.794244 0.018361 2 1 0 1.833438 -0.106591 0.326590 3 1 0 1.973182 1.638102 -0.133802 4 6 0 -0.031123 0.947362 0.134277 5 1 0 -0.490067 1.933685 0.063717 6 6 0 -0.915473 -0.186159 0.136562 7 1 0 -1.983982 0.018433 0.068904 8 6 0 -0.439106 -1.453455 0.019004 9 1 0 0.561056 -1.737357 0.330221 10 1 0 -1.098939 -2.299118 -0.124426 11 6 0 1.359437 -0.209566 -1.940310 12 1 0 2.424210 -0.321644 -1.781560 13 1 0 1.070885 0.748896 -2.353180 14 6 0 0.514062 -1.272816 -1.935677 15 1 0 -0.484643 -1.208955 -2.350172 16 1 0 0.866603 -2.285178 -1.782893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084823 0.000000 3 H 1.081862 1.809819 0.000000 4 C 1.358273 2.150440 2.136873 0.000000 5 H 2.133836 3.103306 2.488771 1.090157 0.000000 6 C 2.437930 2.756620 3.427150 1.437690 2.163335 7 H 3.387899 3.828150 4.280604 2.163526 2.428992 8 C 2.850228 2.659532 3.924311 2.437963 3.387819 9 H 2.659405 2.068421 3.688244 2.756227 3.827850 10 H 3.925451 3.689095 4.993969 3.427360 4.280508 11 C 2.201394 2.318214 2.655943 2.752463 3.468475 12 H 2.391357 2.199899 2.599834 3.362956 4.121234 13 H 2.384351 2.914535 2.555478 2.727867 3.111541 14 C 2.954676 2.866825 3.721456 3.084012 3.909923 15 H 3.585539 3.708606 4.365655 3.320824 3.962711 16 H 3.595425 3.182912 4.397289 3.864036 4.800972 6 7 8 9 10 6 C 0.000000 7 H 1.090022 0.000000 8 C 1.358964 2.134382 0.000000 9 H 2.150315 3.102950 1.085256 0.000000 10 H 2.136907 2.488317 1.082173 1.810487 0.000000 11 C 3.080448 3.907349 2.936142 2.850766 3.702334 12 H 3.853704 4.792914 3.566737 3.152016 4.366815 13 H 3.319452 3.966394 3.571790 3.693510 4.354982 14 C 2.742000 3.453388 2.182187 2.313504 2.633571 15 H 2.723154 3.099424 2.382194 2.925269 2.553382 16 H 3.356483 4.106289 2.375600 2.204250 2.571782 11 12 13 14 15 11 C 0.000000 12 H 1.082360 0.000000 13 H 1.082762 1.817771 0.000000 14 C 1.358374 2.139427 2.138149 0.000000 15 H 2.137147 3.093876 2.500572 1.083188 0.000000 16 H 2.139119 2.506314 3.093956 1.082823 1.818221 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 0.497706 -1.406644 0.511784 2 1 0 0.089989 -1.039969 1.447816 3 1 0 0.440429 -2.482411 0.412443 4 6 0 1.290658 -0.653630 -0.293887 5 1 0 1.888378 -1.115091 -1.080160 6 6 0 1.212597 0.781933 -0.289820 7 1 0 1.757342 1.310350 -1.072236 8 6 0 0.339481 1.439182 0.517939 9 1 0 -0.022007 1.025409 1.453833 10 1 0 0.170572 2.504239 0.427268 11 6 0 -1.459803 -0.749726 -0.251601 12 1 0 -1.892582 -1.342695 0.543757 13 1 0 -1.216180 -1.313655 -1.143232 14 6 0 -1.523614 0.607143 -0.255707 15 1 0 -1.338430 1.183905 -1.153677 16 1 0 -2.019659 1.160368 0.531939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3470986 3.7869708 2.4109142 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 143.7190659886 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000002 0.000727 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109306026442 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374084 0.008651880 0.016835413 2 1 0.000013131 -0.000041428 -0.000022924 3 1 0.000015163 -0.000014302 0.000036686 4 6 -0.000039483 -0.000020898 -0.000020514 5 1 0.000004419 0.000011449 0.000007165 6 6 0.000022003 0.000032814 0.000004360 7 1 -0.000009103 -0.000006103 0.000001183 8 6 -0.008744209 -0.001623417 0.017786520 9 1 0.000003985 -0.000022338 -0.000019479 10 1 0.000032366 -0.000005911 0.000004573 11 6 0.000431112 -0.008565881 -0.016741554 12 1 -0.000005389 0.000009515 -0.000021760 13 1 -0.000046433 -0.000015977 -0.000105333 14 6 0.008721355 0.001592677 -0.017705377 15 1 -0.000020364 0.000005567 -0.000023682 16 1 -0.000004469 0.000012353 -0.000015278 ------------------------------------------------------------------- Cartesian Forces: Max 0.017786520 RMS 0.005589849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009547054 RMS 0.001806599 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -7.90D-07 DEPred=-3.40D-07 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.23D-02 DXMaxT set to 2.01D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00391 0.00682 0.01268 0.01713 0.02081 Eigenvalues --- 0.02153 0.02517 0.02670 0.02932 0.03277 Eigenvalues --- 0.03639 0.04002 0.04809 0.05613 0.07378 Eigenvalues --- 0.07999 0.08656 0.10149 0.10430 0.11673 Eigenvalues --- 0.12053 0.12473 0.14174 0.15710 0.16184 Eigenvalues --- 0.18183 0.29806 0.30095 0.32740 0.34087 Eigenvalues --- 0.34318 0.34384 0.35841 0.35926 0.35964 Eigenvalues --- 0.36079 0.41110 0.52860 0.55129 0.73348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10277774D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.25355 -1.87725 0.62545 0.02810 -0.02984 Iteration 1 RMS(Cart)= 0.00127617 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05002 0.00082 0.00008 0.00001 0.00009 2.05010 R2 2.04442 -0.00001 -0.00004 0.00002 -0.00002 2.04441 R3 2.56676 0.00071 -0.00004 0.00008 0.00005 2.56681 R4 4.16003 0.00827 0.00000 0.00000 0.00000 4.16003 R5 4.50577 0.00438 0.00244 0.00067 0.00311 4.50888 R6 4.38079 0.00315 0.00090 -0.00033 0.00056 4.38135 R7 4.15721 0.00207 0.00130 -0.00030 0.00099 4.15820 R8 2.06010 0.00001 0.00000 0.00003 0.00003 2.06013 R9 2.71684 0.00112 -0.00006 0.00001 -0.00006 2.71678 R10 2.05984 0.00001 0.00005 0.00001 0.00006 2.05990 R11 2.56807 0.00051 -0.00005 0.00002 -0.00003 2.56804 R12 2.05084 0.00051 0.00005 0.00000 0.00005 2.05089 R13 2.04501 -0.00002 0.00005 -0.00002 0.00002 2.04503 R14 4.12374 0.00955 0.00000 0.00000 0.00000 4.12374 R15 4.50169 0.00498 -0.00073 -0.00034 -0.00107 4.50063 R16 4.37189 0.00403 -0.00092 -0.00040 -0.00132 4.37056 R17 2.04536 -0.00045 0.00006 -0.00006 0.00000 2.04536 R18 2.04612 0.00000 -0.00002 0.00003 0.00001 2.04613 R19 2.56696 -0.00111 0.00026 -0.00020 0.00005 2.56701 R20 2.04693 -0.00012 -0.00012 0.00007 -0.00005 2.04688 R21 2.04624 -0.00002 0.00017 -0.00012 0.00004 2.04628 A1 1.97733 0.00019 -0.00018 -0.00003 -0.00021 1.97712 A2 2.14579 -0.00011 0.00007 0.00001 0.00008 2.14586 A3 1.89186 -0.00287 0.00038 -0.00016 0.00021 1.89208 A4 2.12670 0.00014 0.00004 0.00007 0.00011 2.12681 A5 1.50774 0.00054 0.00069 0.00036 0.00105 1.50879 A6 1.55709 0.00147 -0.00071 -0.00033 -0.00104 1.55605 A7 1.22500 0.00264 -0.00040 0.00015 -0.00025 1.22475 A8 1.50836 0.00224 -0.00101 -0.00012 -0.00113 1.50723 A9 2.10974 -0.00035 -0.00005 0.00001 -0.00003 2.10970 A10 2.11788 0.00065 0.00001 -0.00001 0.00001 2.11788 A11 2.04259 -0.00030 0.00003 0.00001 0.00005 2.04263 A12 2.04305 -0.00023 -0.00003 0.00003 0.00000 2.04305 A13 2.11705 0.00045 0.00014 -0.00002 0.00012 2.11717 A14 2.10980 -0.00021 -0.00011 0.00000 -0.00010 2.10970 A15 2.14385 -0.00044 0.00049 -0.00005 0.00044 2.14429 A16 2.12524 0.00040 0.00010 0.00004 0.00014 2.12538 A17 1.55441 0.00164 0.00125 0.00019 0.00144 1.55586 A18 1.97741 0.00029 -0.00065 0.00005 -0.00060 1.97681 A19 1.90675 -0.00305 -0.00072 -0.00019 -0.00090 1.90584 A20 1.50749 0.00053 -0.00047 -0.00016 -0.00063 1.50686 A21 1.21097 0.00291 0.00040 0.00018 0.00057 1.21154 A22 1.96930 -0.00194 0.00141 0.00044 0.00185 1.97115 A23 1.73015 0.00044 -0.00114 -0.00029 -0.00143 1.72872 A24 1.99298 -0.00026 0.00005 0.00000 0.00005 1.99303 A25 2.13020 0.00044 -0.00011 0.00015 0.00003 2.13023 A26 2.12743 0.00032 -0.00005 -0.00016 -0.00020 2.12722 A27 1.17066 0.00214 -0.00107 -0.00029 -0.00136 1.16930 A28 1.71921 0.00028 0.00148 0.00026 0.00174 1.72095 A29 1.98816 -0.00238 -0.00056 -0.00019 -0.00075 1.98741 A30 1.23180 0.00069 -0.00128 0.00003 -0.00125 1.23055 A31 2.12510 0.00045 0.00006 -0.00013 -0.00008 2.12502 A32 2.12900 0.00025 -0.00049 0.00018 -0.00032 2.12868 A33 1.99248 -0.00028 0.00043 -0.00006 0.00037 1.99285 A34 1.15464 0.00250 0.00032 0.00015 0.00047 1.15511 D1 -1.75211 0.00069 -0.00019 -0.00002 -0.00021 -1.75232 D2 -1.35353 0.00022 0.00019 0.00021 0.00040 -1.35313 D3 1.66005 -0.00020 0.00011 -0.00023 -0.00012 1.65994 D4 2.05864 -0.00067 0.00049 0.00000 0.00049 2.05912 D5 -0.11037 0.00006 0.00071 0.00031 0.00102 -0.10935 D6 0.28821 -0.00040 0.00110 0.00053 0.00163 0.28984 D7 2.86243 0.00120 -0.00013 0.00018 0.00005 2.86248 D8 -0.45674 0.00118 -0.00011 0.00029 0.00017 -0.45657 D9 0.01404 0.00024 0.00023 -0.00003 0.00020 0.01424 D10 2.97805 0.00021 0.00025 0.00008 0.00032 2.97837 D11 -1.47396 -0.00130 -0.00014 -0.00025 -0.00039 -1.47434 D12 1.49005 -0.00133 -0.00013 -0.00014 -0.00027 1.48979 D13 0.24329 0.00005 -0.00146 -0.00067 -0.00213 0.24116 D14 2.22185 0.00021 -0.00140 -0.00059 -0.00199 2.21986 D15 -1.93232 0.00020 -0.00134 -0.00052 -0.00185 -1.93417 D16 0.25240 0.00014 -0.00139 -0.00062 -0.00202 0.25039 D17 -2.02370 0.00054 -0.00135 -0.00048 -0.00183 -2.02554 D18 -2.97190 0.00012 0.00004 0.00009 0.00013 -2.97177 D19 -0.00326 0.00017 0.00008 0.00014 0.00022 -0.00304 D20 -0.00135 0.00008 0.00004 0.00020 0.00024 -0.00110 D21 2.96730 0.00013 0.00008 0.00025 0.00033 2.96763 D22 0.46468 -0.00122 0.00028 -0.00017 0.00011 0.46478 D23 -2.98402 -0.00016 -0.00006 0.00001 -0.00005 -2.98407 D24 -1.49789 0.00146 0.00016 -0.00006 0.00010 -1.49779 D25 -2.85645 -0.00117 0.00033 -0.00012 0.00021 -2.85624 D26 -0.02196 -0.00011 -0.00001 0.00006 0.00005 -0.02191 D27 1.46417 0.00151 0.00021 -0.00001 0.00020 1.46437 D28 -1.67432 0.00027 -0.00009 0.00005 -0.00004 -1.67436 D29 1.75088 -0.00074 0.00012 -0.00012 0.00000 1.75089 D30 0.10261 -0.00006 0.00124 0.00013 0.00137 0.10398 D31 1.94990 -0.00055 -0.00184 -0.00028 -0.00212 1.94777 D32 -0.22577 -0.00008 -0.00273 -0.00026 -0.00299 -0.22877 D33 -2.20550 -0.00032 -0.00182 -0.00024 -0.00206 -2.20756 D34 2.04158 -0.00074 -0.00206 -0.00036 -0.00242 2.03916 D35 -0.23479 -0.00013 -0.00286 -0.00027 -0.00313 -0.23792 D36 -2.12962 -0.00058 -0.00301 -0.00026 -0.00327 -2.13289 D37 -0.11633 0.00000 0.00065 0.00028 0.00093 -0.11539 D38 -1.47017 0.00117 -0.00016 0.00012 -0.00004 -1.47022 D39 1.93786 -0.00090 0.00029 0.00015 0.00044 1.93830 D40 -0.00841 0.00049 0.00121 0.00044 0.00166 -0.00675 D41 2.17449 -0.00215 0.00178 0.00033 0.00211 2.17660 D42 -1.27132 -0.00047 0.00180 0.00026 0.00206 -1.26927 D43 1.25179 0.00036 0.00081 0.00027 0.00108 1.25287 D44 -2.84850 -0.00228 0.00138 0.00015 0.00153 -2.84696 D45 -0.01113 -0.00060 0.00140 0.00008 0.00148 -0.00964 D46 -2.17711 0.00249 0.00035 0.00020 0.00055 -2.17656 D47 0.00579 -0.00015 0.00092 0.00008 0.00100 0.00680 D48 2.84316 0.00152 0.00094 0.00001 0.00095 2.84412 D49 0.10867 -0.00004 0.00132 0.00013 0.00146 0.11012 D50 -1.94546 0.00141 -0.00033 0.00005 -0.00028 -1.94575 D51 1.47833 -0.00022 -0.00020 0.00007 -0.00013 1.47820 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005017 0.001800 NO RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-3.052061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313846 0.793665 0.018557 2 1 0 1.833429 -0.107594 0.326299 3 1 0 1.974044 1.637208 -0.133035 4 6 0 -0.030729 0.947391 0.134567 5 1 0 -0.489163 1.934002 0.064474 6 6 0 -0.915612 -0.185677 0.136476 7 1 0 -1.984046 0.019455 0.068789 8 6 0 -0.439997 -1.453222 0.018723 9 1 0 0.559857 -1.738267 0.329977 10 1 0 -1.100206 -2.298569 -0.124931 11 6 0 1.358765 -0.208761 -1.940846 12 1 0 2.423823 -0.319164 -1.782857 13 1 0 1.068455 0.748894 -2.354365 14 6 0 0.514948 -1.273279 -1.935156 15 1 0 -0.483627 -1.211379 -2.350193 16 1 0 0.869258 -2.284819 -1.780863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084869 0.000000 3 H 1.081853 1.809723 0.000000 4 C 1.358297 2.150544 2.136954 0.000000 5 H 2.133850 3.103402 2.488872 1.090173 0.000000 6 C 2.437929 2.756693 3.427194 1.437659 2.163350 7 H 3.387922 3.828260 4.280694 2.163525 2.429030 8 C 2.850345 2.659659 3.924460 2.438003 3.387889 9 H 2.660106 2.069080 3.688921 2.756762 3.828380 10 H 3.925576 3.689200 4.994139 3.427444 4.280642 11 C 2.201394 2.318510 2.656003 2.752221 3.468079 12 H 2.390718 2.200424 2.598385 3.362366 4.120058 13 H 2.385997 2.916285 2.558026 2.728074 3.111501 14 C 2.954232 2.865552 3.721227 3.084297 3.910678 15 H 3.586376 3.708194 4.366965 3.322565 3.965358 16 H 3.593415 3.179633 4.395246 3.863422 4.800940 6 7 8 9 10 6 C 0.000000 7 H 1.090052 0.000000 8 C 1.358950 2.134331 0.000000 9 H 2.150578 3.103103 1.085283 0.000000 10 H 2.136988 2.488360 1.082185 1.810163 0.000000 11 C 3.080355 3.907058 2.936688 2.852066 3.702888 12 H 3.854021 4.792971 3.568367 3.154725 4.368700 13 H 3.318770 3.965037 3.571594 3.694636 4.354365 14 C 2.742450 3.454262 2.182187 2.312803 2.633791 15 H 2.724371 3.101239 2.381628 2.924001 2.552243 16 H 3.356835 4.107582 2.375754 2.202292 2.573147 11 12 13 14 15 11 C 0.000000 12 H 1.082358 0.000000 13 H 1.082765 1.817798 0.000000 14 C 1.358403 2.139470 2.138057 0.000000 15 H 2.137104 3.093733 2.500329 1.083162 0.000000 16 H 2.138979 2.506088 3.093865 1.082846 1.818436 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 0.495866 -1.406936 0.512365 2 1 0 0.088173 -1.039312 1.448089 3 1 0 0.437459 -2.482708 0.413823 4 6 0 1.289946 -0.655264 -0.293488 5 1 0 1.887390 -1.117886 -1.079310 6 6 0 1.213625 0.780364 -0.290155 7 1 0 1.759118 1.307745 -1.072792 8 6 0 0.341339 1.439213 0.517173 9 1 0 -0.020917 1.026883 1.453439 10 1 0 0.173744 2.504448 0.426016 11 6 0 -1.460400 -0.748286 -0.252709 12 1 0 -1.893799 -1.342298 0.541529 13 1 0 -1.217424 -1.310735 -1.145454 14 6 0 -1.523214 0.608662 -0.254558 15 1 0 -1.338747 1.186640 -1.151861 16 1 0 -2.017969 1.160702 0.534761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3469722 3.7867794 2.4107384 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 143.7168189915 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000002 0.000557 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109305444869 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371207 0.008618347 0.016823727 2 1 -0.000009727 -0.000026191 -0.000028710 3 1 0.000003379 -0.000005639 0.000024990 4 6 0.000001694 -0.000011271 -0.000021431 5 1 0.000006901 0.000002702 0.000005444 6 6 0.000008580 0.000012858 -0.000001784 7 1 0.000002107 -0.000004806 -0.000001574 8 6 -0.008723487 -0.001666220 0.017791513 9 1 -0.000003113 0.000028224 -0.000003668 10 1 0.000010793 0.000012457 -0.000005276 11 6 0.000414978 -0.008577671 -0.016735815 12 1 -0.000007649 0.000017822 -0.000005137 13 1 -0.000036738 -0.000004422 -0.000074679 14 6 0.008765570 0.001598413 -0.017718836 15 1 -0.000035582 -0.000005020 -0.000006459 16 1 -0.000026500 0.000010416 -0.000042306 ------------------------------------------------------------------- Cartesian Forces: Max 0.017791513 RMS 0.005590289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009543882 RMS 0.001805511 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.82D-07 DEPred=-3.05D-07 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.13D-02 DXMaxT set to 2.01D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00344 0.00664 0.01225 0.01682 0.02087 Eigenvalues --- 0.02219 0.02482 0.02607 0.02942 0.03022 Eigenvalues --- 0.03554 0.03749 0.04577 0.05406 0.06850 Eigenvalues --- 0.07746 0.09011 0.10197 0.10366 0.11482 Eigenvalues --- 0.11878 0.12484 0.14134 0.15708 0.16094 Eigenvalues --- 0.18174 0.29916 0.30126 0.32727 0.34087 Eigenvalues --- 0.34279 0.34325 0.35372 0.35879 0.35941 Eigenvalues --- 0.36072 0.41091 0.52851 0.55152 0.72458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.09779063D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.19573 -1.58852 0.03500 0.52569 -0.16790 Iteration 1 RMS(Cart)= 0.00101249 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05010 0.00080 0.00008 -0.00003 0.00006 2.05016 R2 2.04441 -0.00001 -0.00004 0.00000 -0.00004 2.04437 R3 2.56681 0.00067 0.00005 -0.00006 -0.00001 2.56680 R4 4.16003 0.00827 0.00000 0.00000 0.00000 4.16003 R5 4.50888 0.00436 0.00235 0.00034 0.00268 4.51156 R6 4.38135 0.00315 0.00024 -0.00035 -0.00012 4.38123 R7 4.15820 0.00207 0.00087 -0.00044 0.00043 4.15863 R8 2.06013 0.00000 0.00006 -0.00004 0.00001 2.06014 R9 2.71678 0.00113 -0.00010 0.00006 -0.00004 2.71674 R10 2.05990 0.00000 0.00005 -0.00004 0.00002 2.05992 R11 2.56804 0.00049 0.00000 -0.00001 -0.00001 2.56803 R12 2.05089 0.00049 0.00011 -0.00006 0.00005 2.05093 R13 2.04503 -0.00002 -0.00008 0.00001 -0.00007 2.04496 R14 4.12374 0.00954 0.00000 0.00000 0.00000 4.12374 R15 4.50063 0.00498 -0.00064 -0.00025 -0.00089 4.49974 R16 4.37056 0.00405 -0.00085 -0.00010 -0.00096 4.36961 R17 2.04536 -0.00045 -0.00003 -0.00001 -0.00005 2.04531 R18 2.04613 -0.00001 0.00010 0.00001 0.00012 2.04625 R19 2.56701 -0.00112 0.00002 0.00005 0.00007 2.56708 R20 2.04688 -0.00012 0.00018 -0.00001 0.00017 2.04705 R21 2.04628 -0.00002 -0.00008 -0.00003 -0.00011 2.04617 A1 1.97712 0.00020 -0.00023 0.00011 -0.00012 1.97700 A2 2.14586 -0.00011 0.00005 -0.00005 0.00000 2.14586 A3 1.89208 -0.00286 0.00010 -0.00017 -0.00007 1.89201 A4 2.12681 0.00013 0.00020 -0.00006 0.00014 2.12695 A5 1.50879 0.00053 0.00085 0.00035 0.00120 1.50999 A6 1.55605 0.00147 -0.00090 -0.00016 -0.00106 1.55499 A7 1.22475 0.00264 -0.00011 0.00016 0.00005 1.22479 A8 1.50723 0.00224 -0.00085 0.00000 -0.00085 1.50639 A9 2.10970 -0.00035 -0.00012 0.00005 -0.00007 2.10964 A10 2.11788 0.00065 0.00001 -0.00004 -0.00003 2.11785 A11 2.04263 -0.00030 0.00015 -0.00001 0.00014 2.04278 A12 2.04305 -0.00023 0.00013 -0.00003 0.00010 2.04316 A13 2.11717 0.00045 0.00003 -0.00003 0.00000 2.11717 A14 2.10970 -0.00020 -0.00012 0.00006 -0.00006 2.10964 A15 2.14429 -0.00045 0.00010 -0.00011 -0.00001 2.14428 A16 2.12538 0.00038 0.00034 -0.00012 0.00023 2.12561 A17 1.55586 0.00163 0.00080 0.00010 0.00089 1.55675 A18 1.97681 0.00031 -0.00038 0.00020 -0.00018 1.97663 A19 1.90584 -0.00304 -0.00052 -0.00003 -0.00054 1.90530 A20 1.50686 0.00052 -0.00053 0.00001 -0.00052 1.50634 A21 1.21154 0.00290 0.00037 0.00005 0.00041 1.21195 A22 1.97115 -0.00195 0.00142 0.00024 0.00165 1.97281 A23 1.72872 0.00045 -0.00103 -0.00016 -0.00119 1.72753 A24 1.99303 -0.00027 -0.00004 0.00001 -0.00003 1.99299 A25 2.13023 0.00045 0.00023 0.00007 0.00029 2.13052 A26 2.12722 0.00032 -0.00031 -0.00007 -0.00038 2.12684 A27 1.16930 0.00215 -0.00103 -0.00014 -0.00118 1.16812 A28 1.72095 0.00026 0.00107 -0.00002 0.00105 1.72200 A29 1.98741 -0.00239 -0.00045 -0.00015 -0.00059 1.98682 A30 1.23055 0.00070 -0.00019 0.00008 -0.00012 1.23043 A31 2.12502 0.00047 -0.00032 0.00004 -0.00029 2.12474 A32 2.12868 0.00026 0.00011 0.00010 0.00021 2.12889 A33 1.99285 -0.00030 0.00007 -0.00010 -0.00003 1.99282 A34 1.15511 0.00250 0.00027 0.00011 0.00038 1.15549 D1 -1.75232 0.00069 -0.00011 -0.00017 -0.00028 -1.75259 D2 -1.35313 0.00022 0.00041 -0.00001 0.00039 -1.35274 D3 1.65994 -0.00020 -0.00022 -0.00016 -0.00038 1.65955 D4 2.05912 -0.00067 0.00029 0.00000 0.00029 2.05941 D5 -0.10935 0.00006 0.00083 0.00019 0.00102 -0.10833 D6 0.28984 -0.00041 0.00135 0.00035 0.00169 0.29153 D7 2.86248 0.00120 -0.00008 0.00026 0.00018 2.86266 D8 -0.45657 0.00117 0.00026 0.00026 0.00052 -0.45605 D9 0.01424 0.00024 -0.00014 0.00025 0.00011 0.01434 D10 2.97837 0.00021 0.00020 0.00025 0.00045 2.97882 D11 -1.47434 -0.00129 -0.00057 -0.00007 -0.00063 -1.47498 D12 1.48979 -0.00132 -0.00023 -0.00007 -0.00029 1.48949 D13 0.24116 0.00005 -0.00177 -0.00042 -0.00219 0.23897 D14 2.21986 0.00022 -0.00172 -0.00020 -0.00192 2.21794 D15 -1.93417 0.00020 -0.00149 -0.00027 -0.00176 -1.93593 D16 0.25039 0.00014 -0.00168 -0.00039 -0.00207 0.24832 D17 -2.02554 0.00054 -0.00139 -0.00033 -0.00172 -2.02726 D18 -2.97177 0.00012 0.00001 0.00014 0.00015 -2.97162 D19 -0.00304 0.00017 0.00029 0.00012 0.00041 -0.00263 D20 -0.00110 0.00008 0.00032 0.00014 0.00046 -0.00064 D21 2.96763 0.00013 0.00059 0.00012 0.00071 2.96834 D22 0.46478 -0.00123 -0.00014 -0.00014 -0.00028 0.46450 D23 -2.98407 -0.00016 0.00006 -0.00023 -0.00017 -2.98424 D24 -1.49779 0.00145 -0.00009 -0.00015 -0.00024 -1.49803 D25 -2.85624 -0.00118 0.00017 -0.00017 0.00000 -2.85624 D26 -0.02191 -0.00010 0.00037 -0.00026 0.00011 -0.02180 D27 1.46437 0.00150 0.00022 -0.00018 0.00004 1.46441 D28 -1.67436 0.00028 0.00002 -0.00002 0.00000 -1.67436 D29 1.75089 -0.00074 -0.00027 0.00010 -0.00017 1.75072 D30 0.10398 -0.00007 0.00072 0.00003 0.00075 0.10473 D31 1.94777 -0.00055 -0.00122 -0.00014 -0.00136 1.94641 D32 -0.22877 -0.00007 -0.00154 -0.00006 -0.00160 -0.23037 D33 -2.20756 -0.00034 -0.00091 -0.00027 -0.00118 -2.20874 D34 2.03916 -0.00073 -0.00150 -0.00010 -0.00160 2.03756 D35 -0.23792 -0.00012 -0.00160 -0.00005 -0.00165 -0.23957 D36 -2.13289 -0.00056 -0.00172 0.00000 -0.00172 -2.13461 D37 -0.11539 0.00000 0.00077 0.00017 0.00094 -0.11445 D38 -1.47022 0.00118 -0.00011 0.00016 0.00004 -1.47017 D39 1.93830 -0.00090 0.00036 0.00011 0.00047 1.93877 D40 -0.00675 0.00049 0.00127 0.00023 0.00151 -0.00525 D41 2.17660 -0.00217 0.00140 0.00005 0.00145 2.17805 D42 -1.26927 -0.00049 0.00086 0.00016 0.00102 -1.26824 D43 1.25287 0.00036 0.00103 0.00006 0.00109 1.25396 D44 -2.84696 -0.00229 0.00115 -0.00012 0.00103 -2.84594 D45 -0.00964 -0.00061 0.00062 -0.00001 0.00060 -0.00904 D46 -2.17656 0.00250 0.00047 0.00010 0.00057 -2.17599 D47 0.00680 -0.00016 0.00060 -0.00009 0.00051 0.00730 D48 2.84412 0.00152 0.00006 0.00002 0.00008 2.84420 D49 0.11012 -0.00004 0.00075 0.00002 0.00078 0.11090 D50 -1.94575 0.00142 -0.00009 0.00015 0.00006 -1.94569 D51 1.47820 -0.00022 0.00039 0.00002 0.00041 1.47862 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004249 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-2.746498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314104 0.793159 0.018805 2 1 0 1.833211 -0.108624 0.325921 3 1 0 1.974838 1.636384 -0.132067 4 6 0 -0.030411 0.947444 0.134713 5 1 0 -0.488307 1.934350 0.065156 6 6 0 -0.915748 -0.185242 0.136198 7 1 0 -1.984111 0.020237 0.068309 8 6 0 -0.440603 -1.452972 0.018602 9 1 0 0.559114 -1.738380 0.330052 10 1 0 -1.100890 -2.298183 -0.125215 11 6 0 1.358207 -0.208209 -1.941158 12 1 0 2.423511 -0.316916 -1.783823 13 1 0 1.066222 0.748739 -2.355293 14 6 0 0.515712 -1.273817 -1.934681 15 1 0 -0.482892 -1.213250 -2.350081 16 1 0 0.871090 -2.284835 -1.779823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084899 0.000000 3 H 1.081832 1.809658 0.000000 4 C 1.358292 2.150565 2.137015 0.000000 5 H 2.133811 3.103416 2.488928 1.090179 0.000000 6 C 2.437886 2.756563 3.427211 1.437637 2.163429 7 H 3.387931 3.828175 4.280813 2.163577 2.429253 8 C 2.850281 2.659314 3.924434 2.437978 3.387978 9 H 2.659995 2.068682 3.688747 2.756691 3.828342 10 H 3.925473 3.688719 4.994093 3.427475 4.280869 11 C 2.201395 2.318447 2.656232 2.751916 3.467776 12 H 2.390087 2.200650 2.597110 3.361714 4.118933 13 H 2.387417 2.917577 2.560514 2.728043 3.111400 14 C 2.953968 2.864228 3.721254 3.084582 3.911488 15 H 3.586989 3.707496 4.368116 3.323784 3.967466 16 H 3.592405 3.177378 4.394237 3.863390 4.801399 6 7 8 9 10 6 C 0.000000 7 H 1.090060 0.000000 8 C 1.358945 2.134299 0.000000 9 H 2.150588 3.103101 1.085308 0.000000 10 H 2.137085 2.488494 1.082148 1.810045 0.000000 11 C 3.080066 3.906564 2.936973 2.852782 3.703080 12 H 3.854149 4.792828 3.569666 3.156740 4.370104 13 H 3.317838 3.963470 3.571194 3.695131 4.353545 14 C 2.742738 3.454803 2.182189 2.312297 2.633799 15 H 2.725023 3.102219 2.381158 2.923124 2.551280 16 H 3.357412 4.108664 2.376313 2.201707 2.574220 11 12 13 14 15 11 C 0.000000 12 H 1.082333 0.000000 13 H 1.082826 1.817810 0.000000 14 C 1.358440 2.139653 2.137921 0.000000 15 H 2.137048 3.093743 2.499836 1.083253 0.000000 16 H 2.139086 2.506539 3.093835 1.082789 1.818449 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 0.495771 -1.406681 0.512840 2 1 0 0.087549 -1.038463 1.448134 3 1 0 0.437594 -2.482522 0.415166 4 6 0 1.289959 -0.655375 -0.293240 5 1 0 1.887737 -1.118457 -1.078546 6 6 0 1.213600 0.780231 -0.290544 7 1 0 1.759041 1.307379 -1.073385 8 6 0 0.341511 1.439420 0.516711 9 1 0 -0.020684 1.027380 1.453157 10 1 0 0.173819 2.504590 0.425401 11 6 0 -1.460097 -0.748423 -0.253589 12 1 0 -1.893345 -1.343997 0.539527 13 1 0 -1.217047 -1.309205 -1.147436 14 6 0 -1.523509 0.608536 -0.253538 15 1 0 -1.339907 1.187608 -1.150423 16 1 0 -2.018166 1.159430 0.536565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3470305 3.7866873 2.4107382 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 143.7163693690 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000007 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109304997224 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350746 0.008582018 0.016803832 2 1 -0.000014658 -0.000014715 -0.000019132 3 1 -0.000002972 0.000004578 0.000012206 4 6 0.000007313 0.000011732 -0.000007781 5 1 -0.000000810 -0.000005897 -0.000000508 6 6 -0.000015161 -0.000006510 0.000004668 7 1 0.000008362 0.000002332 -0.000005193 8 6 -0.008686022 -0.001666814 0.017777043 9 1 -0.000007910 0.000035322 0.000008078 10 1 -0.000011231 0.000013146 -0.000008868 11 6 0.000382907 -0.008587053 -0.016760023 12 1 -0.000007558 0.000006053 0.000004500 13 1 -0.000019103 -0.000008854 -0.000029846 14 6 0.008739911 0.001647377 -0.017772776 15 1 -0.000008766 -0.000014715 0.000019914 16 1 -0.000013556 0.000002000 -0.000026116 ------------------------------------------------------------------- Cartesian Forces: Max 0.017777043 RMS 0.005590453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009541322 RMS 0.001805059 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.48D-07 DEPred=-2.75D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.49D-03 DXMaxT set to 2.01D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00660 0.01219 0.01496 0.02063 Eigenvalues --- 0.02249 0.02435 0.02480 0.02708 0.02963 Eigenvalues --- 0.03518 0.03656 0.04172 0.05359 0.06422 Eigenvalues --- 0.07782 0.08807 0.10073 0.10354 0.11433 Eigenvalues --- 0.11933 0.12430 0.13977 0.15699 0.16078 Eigenvalues --- 0.18175 0.29624 0.30029 0.32692 0.33836 Eigenvalues --- 0.34297 0.34360 0.34804 0.35855 0.35942 Eigenvalues --- 0.36002 0.41252 0.52853 0.55264 0.72006 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.09403967D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89783 -1.19291 0.10560 0.39773 -0.20826 Iteration 1 RMS(Cart)= 0.00054962 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05016 0.00080 0.00001 0.00001 0.00002 2.05018 R2 2.04437 0.00000 -0.00002 0.00000 -0.00001 2.04435 R3 2.56680 0.00068 -0.00002 0.00003 0.00001 2.56681 R4 4.16003 0.00826 0.00000 0.00000 0.00000 4.16003 R5 4.51156 0.00433 0.00117 0.00020 0.00136 4.51293 R6 4.38123 0.00315 -0.00007 -0.00018 -0.00025 4.38098 R7 4.15863 0.00207 0.00020 -0.00020 -0.00001 4.15862 R8 2.06014 0.00000 0.00000 -0.00002 -0.00002 2.06012 R9 2.71674 0.00113 0.00000 0.00002 0.00002 2.71676 R10 2.05992 -0.00001 -0.00001 -0.00002 -0.00003 2.05989 R11 2.56803 0.00049 0.00000 0.00001 0.00001 2.56805 R12 2.05093 0.00048 -0.00001 -0.00001 -0.00002 2.05091 R13 2.04496 0.00000 -0.00006 0.00002 -0.00004 2.04493 R14 4.12374 0.00954 0.00000 0.00000 0.00000 4.12374 R15 4.49974 0.00498 -0.00071 -0.00002 -0.00074 4.49900 R16 4.36961 0.00406 -0.00056 0.00016 -0.00041 4.36920 R17 2.04531 -0.00045 -0.00004 0.00000 -0.00005 2.04527 R18 2.04625 -0.00003 0.00009 -0.00003 0.00006 2.04631 R19 2.56708 -0.00115 -0.00002 -0.00001 -0.00003 2.56705 R20 2.04705 -0.00015 0.00015 -0.00006 0.00008 2.04713 R21 2.04617 -0.00001 -0.00012 0.00003 -0.00009 2.04609 A1 1.97700 0.00021 0.00003 0.00004 0.00007 1.97707 A2 2.14586 -0.00012 -0.00005 -0.00002 -0.00007 2.14579 A3 1.89201 -0.00286 0.00001 -0.00011 -0.00010 1.89191 A4 2.12695 0.00013 0.00006 -0.00003 0.00003 2.12698 A5 1.50999 0.00052 0.00060 0.00016 0.00076 1.51076 A6 1.55499 0.00147 -0.00065 -0.00003 -0.00067 1.55432 A7 1.22479 0.00264 0.00003 0.00008 0.00011 1.22490 A8 1.50639 0.00225 -0.00050 0.00007 -0.00043 1.50595 A9 2.10964 -0.00033 -0.00003 0.00007 0.00004 2.10967 A10 2.11785 0.00064 -0.00002 -0.00002 -0.00005 2.11780 A11 2.04278 -0.00031 0.00008 -0.00005 0.00004 2.04281 A12 2.04316 -0.00024 0.00007 -0.00004 0.00003 2.04319 A13 2.11717 0.00044 -0.00004 -0.00004 -0.00008 2.11709 A14 2.10964 -0.00019 0.00000 0.00006 0.00006 2.10970 A15 2.14428 -0.00044 -0.00017 -0.00005 -0.00022 2.14406 A16 2.12561 0.00037 0.00007 -0.00006 0.00002 2.12563 A17 1.55675 0.00163 0.00038 0.00002 0.00040 1.55715 A18 1.97663 0.00032 0.00015 0.00009 0.00024 1.97687 A19 1.90530 -0.00303 -0.00024 0.00007 -0.00017 1.90513 A20 1.50634 0.00052 -0.00035 -0.00002 -0.00038 1.50597 A21 1.21195 0.00289 0.00025 -0.00006 0.00018 1.21213 A22 1.97281 -0.00197 0.00074 0.00013 0.00088 1.97368 A23 1.72753 0.00046 -0.00058 -0.00004 -0.00062 1.72692 A24 1.99299 -0.00025 -0.00006 0.00007 0.00001 1.99300 A25 2.13052 0.00043 0.00025 -0.00005 0.00020 2.13072 A26 2.12684 0.00033 -0.00022 -0.00004 -0.00026 2.12658 A27 1.16812 0.00216 -0.00051 -0.00008 -0.00060 1.16753 A28 1.72200 0.00025 0.00037 -0.00005 0.00032 1.72232 A29 1.98682 -0.00238 -0.00042 -0.00002 -0.00044 1.98638 A30 1.23043 0.00070 0.00027 0.00005 0.00031 1.23075 A31 2.12474 0.00049 -0.00014 0.00008 -0.00006 2.12467 A32 2.12889 0.00024 0.00030 -0.00008 0.00022 2.12911 A33 1.99282 -0.00030 -0.00020 0.00000 -0.00020 1.99262 A34 1.15549 0.00250 0.00031 0.00002 0.00032 1.15581 D1 -1.75259 0.00069 -0.00012 -0.00010 -0.00022 -1.75281 D2 -1.35274 0.00022 0.00028 -0.00007 0.00020 -1.35253 D3 1.65955 -0.00019 -0.00026 -0.00007 -0.00034 1.65922 D4 2.05941 -0.00067 0.00013 -0.00005 0.00009 2.05950 D5 -0.10833 0.00006 0.00058 0.00005 0.00064 -0.10769 D6 0.29153 -0.00041 0.00098 0.00008 0.00106 0.29259 D7 2.86266 0.00120 0.00013 0.00016 0.00028 2.86295 D8 -0.45605 0.00117 0.00033 0.00012 0.00044 -0.45560 D9 0.01434 0.00023 -0.00002 0.00017 0.00015 0.01450 D10 2.97882 0.00020 0.00018 0.00014 0.00031 2.97913 D11 -1.47498 -0.00129 -0.00032 0.00000 -0.00032 -1.47530 D12 1.48949 -0.00132 -0.00012 -0.00004 -0.00017 1.48933 D13 0.23897 0.00005 -0.00127 -0.00011 -0.00137 0.23759 D14 2.21794 0.00023 -0.00104 -0.00002 -0.00105 2.21689 D15 -1.93593 0.00021 -0.00096 -0.00005 -0.00101 -1.93694 D16 0.24832 0.00014 -0.00123 -0.00008 -0.00131 0.24701 D17 -2.02726 0.00054 -0.00098 -0.00008 -0.00107 -2.02832 D18 -2.97162 0.00012 0.00006 0.00015 0.00020 -2.97142 D19 -0.00263 0.00016 0.00020 0.00007 0.00027 -0.00236 D20 -0.00064 0.00008 0.00024 0.00012 0.00036 -0.00029 D21 2.96834 0.00012 0.00038 0.00004 0.00042 2.96876 D22 0.46450 -0.00123 -0.00028 0.00000 -0.00027 0.46423 D23 -2.98424 -0.00015 -0.00002 -0.00007 -0.00009 -2.98433 D24 -1.49803 0.00145 -0.00021 -0.00008 -0.00029 -1.49832 D25 -2.85624 -0.00118 -0.00012 -0.00009 -0.00021 -2.85645 D26 -0.02180 -0.00011 0.00013 -0.00016 -0.00002 -0.02182 D27 1.46441 0.00150 -0.00005 -0.00017 -0.00022 1.46419 D28 -1.67436 0.00027 0.00002 -0.00005 -0.00002 -1.67439 D29 1.75072 -0.00074 -0.00021 0.00004 -0.00017 1.75055 D30 0.10473 -0.00007 0.00025 0.00000 0.00026 0.10498 D31 1.94641 -0.00055 -0.00059 -0.00005 -0.00063 1.94578 D32 -0.23037 -0.00007 -0.00051 -0.00002 -0.00052 -0.23089 D33 -2.20874 -0.00035 -0.00052 -0.00011 -0.00063 -2.20937 D34 2.03756 -0.00071 -0.00066 0.00004 -0.00061 2.03695 D35 -0.23957 -0.00012 -0.00051 -0.00001 -0.00051 -0.24008 D36 -2.13461 -0.00056 -0.00047 -0.00003 -0.00050 -2.13511 D37 -0.11445 0.00000 0.00056 0.00003 0.00059 -0.11386 D38 -1.47017 0.00118 0.00016 -0.00002 0.00014 -1.47003 D39 1.93877 -0.00090 0.00025 0.00007 0.00032 1.93908 D40 -0.00525 0.00048 0.00080 0.00007 0.00087 -0.00437 D41 2.17805 -0.00217 0.00048 0.00005 0.00053 2.17858 D42 -1.26824 -0.00049 0.00028 0.00004 0.00031 -1.26793 D43 1.25396 0.00035 0.00060 0.00002 0.00062 1.25458 D44 -2.84594 -0.00230 0.00027 0.00000 0.00028 -2.84566 D45 -0.00904 -0.00061 0.00007 -0.00001 0.00006 -0.00898 D46 -2.17599 0.00249 0.00045 -0.00005 0.00040 -2.17559 D47 0.00730 -0.00016 0.00012 -0.00007 0.00005 0.00736 D48 2.84420 0.00153 -0.00008 -0.00008 -0.00016 2.84404 D49 0.11090 -0.00005 0.00024 0.00000 0.00024 0.11114 D50 -1.94569 0.00142 0.00022 0.00002 0.00024 -1.94545 D51 1.47862 -0.00023 0.00032 0.00005 0.00037 1.47899 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-4.121742D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314272 0.792852 0.018985 2 1 0 1.832994 -0.109308 0.325682 3 1 0 1.975298 1.635923 -0.131411 4 6 0 -0.030220 0.947484 0.134774 5 1 0 -0.487858 1.934517 0.065463 6 6 0 -0.915814 -0.185016 0.135994 7 1 0 -1.984106 0.020664 0.067826 8 6 0 -0.440810 -1.452822 0.018570 9 1 0 0.558883 -1.738087 0.330188 10 1 0 -1.101151 -2.297945 -0.125368 11 6 0 1.357863 -0.207957 -1.941275 12 1 0 2.423284 -0.315706 -1.784247 13 1 0 1.064920 0.748618 -2.355687 14 6 0 0.516108 -1.274127 -1.934459 15 1 0 -0.482592 -1.214290 -2.349851 16 1 0 0.871976 -2.284917 -1.779569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084909 0.000000 3 H 1.081824 1.809701 0.000000 4 C 1.358299 2.150539 2.137032 0.000000 5 H 2.133830 3.103432 2.488987 1.090170 0.000000 6 C 2.437869 2.756385 3.427223 1.437650 2.163456 7 H 3.387913 3.828006 4.280845 2.163596 2.429320 8 C 2.850152 2.658859 3.924337 2.437941 3.387990 9 H 2.659532 2.067921 3.688258 2.756359 3.828023 10 H 3.925319 3.688195 4.993986 3.427444 4.280920 11 C 2.201395 2.318313 2.656450 2.751689 3.467546 12 H 2.389656 2.200646 2.596423 3.361245 4.118213 13 H 2.388137 2.918169 2.561933 2.727869 3.111180 14 C 2.953881 2.863430 3.721372 3.084761 3.911909 15 H 3.587300 3.706939 4.368800 3.324344 3.968469 16 H 3.592087 3.176305 4.393943 3.863558 4.801761 6 7 8 9 10 6 C 0.000000 7 H 1.090045 0.000000 8 C 1.358951 2.134327 0.000000 9 H 2.150458 3.103036 1.085296 0.000000 10 H 2.137084 2.488551 1.082128 1.810161 0.000000 11 C 3.079802 3.906086 2.936989 2.852930 3.703015 12 H 3.854086 4.792536 3.570184 3.157529 4.370674 13 H 3.317146 3.962309 3.570806 3.695091 4.352899 14 C 2.742871 3.454954 2.182188 2.312080 2.633732 15 H 2.725162 3.102389 2.380768 2.922608 2.550539 16 H 3.357850 4.109231 2.376781 2.201845 2.574835 11 12 13 14 15 11 C 0.000000 12 H 1.082308 0.000000 13 H 1.082861 1.817823 0.000000 14 C 1.358424 2.139732 2.137785 0.000000 15 H 2.137034 3.093780 2.499567 1.083297 0.000000 16 H 2.139159 2.506865 3.093780 1.082742 1.818329 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 0.496492 -1.406283 0.513100 2 1 0 0.087748 -1.037841 1.448090 3 1 0 0.439090 -2.482202 0.415909 4 6 0 1.290305 -0.654753 -0.293151 5 1 0 1.888476 -1.117693 -1.078229 6 6 0 1.213126 0.780822 -0.290775 7 1 0 1.758112 1.308122 -1.073809 8 6 0 0.340816 1.439612 0.516579 9 1 0 -0.020948 1.027216 1.453021 10 1 0 0.172486 2.504654 0.425186 11 6 0 -1.459485 -0.749206 -0.254066 12 1 0 -1.892266 -1.345900 0.538428 13 1 0 -1.216026 -1.308901 -1.148525 14 6 0 -1.524015 0.607684 -0.252997 15 1 0 -1.341007 1.187539 -1.149551 16 1 0 -2.019102 1.157754 0.537345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471794 3.7866842 2.4108405 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 143.7173726593 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000006 -0.000279 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109304915538 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365384 0.008576200 0.016797062 2 1 -0.000006848 -0.000005384 -0.000008090 3 1 -0.000003181 0.000002422 0.000004917 4 6 0.000010585 0.000010803 -0.000000333 5 1 -0.000001152 -0.000004460 -0.000001581 6 6 -0.000010936 -0.000007703 0.000003225 7 1 0.000004595 0.000002575 -0.000002898 8 6 -0.008693874 -0.001638812 0.017767580 9 1 -0.000003949 0.000011211 0.000015780 10 1 -0.000007974 0.000004420 -0.000005830 11 6 0.000380370 -0.008567287 -0.016786141 12 1 -0.000000037 -0.000002977 0.000003624 13 1 -0.000006463 -0.000006128 -0.000004472 14 6 0.008696490 0.001643577 -0.017800361 15 1 0.000004329 -0.000011040 0.000021632 16 1 0.000003429 -0.000007416 -0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.017800361 RMS 0.005590701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009539597 RMS 0.001805091 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -8.17D-08 DEPred=-4.12D-08 R= 1.98D+00 Trust test= 1.98D+00 RLast= 4.58D-03 DXMaxT set to 2.01D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00348 0.00656 0.01206 0.01261 0.01969 Eigenvalues --- 0.02128 0.02428 0.02545 0.02666 0.02966 Eigenvalues --- 0.03449 0.03597 0.04023 0.05361 0.06154 Eigenvalues --- 0.07609 0.07817 0.10044 0.10403 0.11450 Eigenvalues --- 0.11902 0.12395 0.14097 0.15700 0.16056 Eigenvalues --- 0.18152 0.29732 0.30016 0.32716 0.33805 Eigenvalues --- 0.34263 0.34316 0.34855 0.35814 0.35946 Eigenvalues --- 0.35966 0.41404 0.52849 0.55391 0.71760 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.09265567D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64650 -0.85905 0.17880 0.10767 -0.07391 Iteration 1 RMS(Cart)= 0.00020233 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 0.00080 0.00000 0.00001 0.00000 2.05019 R2 2.04435 0.00000 0.00000 -0.00001 -0.00001 2.04434 R3 2.56681 0.00068 0.00000 -0.00001 -0.00001 2.56681 R4 4.16003 0.00827 0.00000 0.00000 0.00000 4.16003 R5 4.51293 0.00431 0.00037 0.00003 0.00040 4.51333 R6 4.38098 0.00316 -0.00005 -0.00005 -0.00010 4.38087 R7 4.15862 0.00207 -0.00003 -0.00002 -0.00004 4.15857 R8 2.06012 0.00000 -0.00001 0.00000 -0.00002 2.06010 R9 2.71676 0.00114 0.00003 0.00001 0.00003 2.71680 R10 2.05989 0.00000 -0.00002 0.00000 -0.00002 2.05986 R11 2.56805 0.00049 0.00001 0.00001 0.00001 2.56806 R12 2.05091 0.00049 -0.00003 0.00001 -0.00002 2.05089 R13 2.04493 0.00000 0.00000 0.00000 0.00000 2.04493 R14 4.12374 0.00954 0.00000 0.00000 0.00000 4.12374 R15 4.49900 0.00498 -0.00038 -0.00003 -0.00041 4.49859 R16 4.36920 0.00406 -0.00014 0.00016 0.00002 4.36922 R17 2.04527 -0.00044 -0.00002 0.00001 -0.00001 2.04526 R18 2.04631 -0.00004 0.00001 0.00000 0.00001 2.04632 R19 2.56705 -0.00113 -0.00003 0.00003 0.00000 2.56705 R20 2.04713 -0.00016 0.00000 -0.00002 -0.00003 2.04711 R21 2.04609 0.00001 -0.00002 0.00003 0.00001 2.04610 A1 1.97707 0.00021 0.00008 0.00000 0.00008 1.97714 A2 2.14579 -0.00012 -0.00005 0.00000 -0.00005 2.14574 A3 1.89191 -0.00286 -0.00001 -0.00003 -0.00004 1.89187 A4 2.12698 0.00013 -0.00002 0.00000 -0.00002 2.12696 A5 1.51076 0.00051 0.00024 0.00006 0.00029 1.51105 A6 1.55432 0.00148 -0.00024 -0.00001 -0.00025 1.55407 A7 1.22490 0.00264 0.00002 0.00003 0.00004 1.22495 A8 1.50595 0.00225 -0.00016 0.00003 -0.00013 1.50582 A9 2.10967 -0.00033 0.00004 0.00000 0.00004 2.10971 A10 2.11780 0.00064 -0.00002 0.00000 -0.00003 2.11778 A11 2.04281 -0.00031 -0.00002 0.00000 -0.00001 2.04280 A12 2.04319 -0.00024 -0.00001 -0.00001 -0.00002 2.04317 A13 2.11709 0.00044 -0.00004 0.00000 -0.00004 2.11705 A14 2.10970 -0.00019 0.00005 0.00000 0.00005 2.10975 A15 2.14406 -0.00044 -0.00011 -0.00001 -0.00012 2.14394 A16 2.12563 0.00037 -0.00006 0.00001 -0.00005 2.12558 A17 1.55715 0.00163 0.00015 -0.00002 0.00013 1.55728 A18 1.97687 0.00031 0.00018 -0.00001 0.00017 1.97705 A19 1.90513 -0.00304 -0.00005 0.00007 0.00003 1.90516 A20 1.50597 0.00052 -0.00017 -0.00003 -0.00020 1.50577 A21 1.21213 0.00289 0.00006 -0.00007 -0.00001 1.21212 A22 1.97368 -0.00197 0.00025 0.00002 0.00027 1.97396 A23 1.72692 0.00046 -0.00019 -0.00001 -0.00020 1.72672 A24 1.99300 -0.00025 0.00001 0.00003 0.00005 1.99305 A25 2.13072 0.00042 0.00005 -0.00003 0.00002 2.13074 A26 2.12658 0.00033 -0.00007 -0.00001 -0.00008 2.12651 A27 1.16753 0.00217 -0.00016 -0.00001 -0.00018 1.16735 A28 1.72232 0.00025 0.00006 -0.00001 0.00005 1.72237 A29 1.98638 -0.00238 -0.00021 -0.00003 -0.00024 1.98614 A30 1.23075 0.00069 0.00012 0.00003 0.00015 1.23090 A31 2.12467 0.00049 0.00006 0.00003 0.00009 2.12476 A32 2.12911 0.00023 0.00006 -0.00005 0.00001 2.12912 A33 1.99262 -0.00029 -0.00011 0.00002 -0.00009 1.99253 A34 1.15581 0.00250 0.00016 0.00002 0.00018 1.15599 D1 -1.75281 0.00070 -0.00008 -0.00004 -0.00012 -1.75293 D2 -1.35253 0.00022 0.00006 -0.00003 0.00003 -1.35250 D3 1.65922 -0.00019 -0.00012 -0.00003 -0.00014 1.65907 D4 2.05950 -0.00067 0.00003 -0.00003 0.00000 2.05950 D5 -0.10769 0.00006 0.00022 0.00001 0.00023 -0.10746 D6 0.29259 -0.00042 0.00036 0.00002 0.00038 0.29296 D7 2.86295 0.00120 0.00014 0.00003 0.00017 2.86312 D8 -0.45560 0.00116 0.00015 0.00002 0.00017 -0.45544 D9 0.01450 0.00023 0.00009 0.00004 0.00013 0.01463 D10 2.97913 0.00020 0.00010 0.00003 0.00013 2.97925 D11 -1.47530 -0.00128 -0.00004 -0.00001 -0.00006 -1.47536 D12 1.48933 -0.00132 -0.00004 -0.00003 -0.00006 1.48926 D13 0.23759 0.00006 -0.00047 -0.00003 -0.00050 0.23709 D14 2.21689 0.00023 -0.00031 -0.00001 -0.00033 2.21656 D15 -1.93694 0.00021 -0.00033 -0.00001 -0.00034 -1.93728 D16 0.24701 0.00015 -0.00046 -0.00002 -0.00049 0.24652 D17 -2.02832 0.00054 -0.00039 -0.00002 -0.00041 -2.02873 D18 -2.97142 0.00012 0.00010 0.00005 0.00015 -2.97127 D19 -0.00236 0.00016 0.00007 0.00006 0.00013 -0.00224 D20 -0.00029 0.00008 0.00011 0.00004 0.00015 -0.00014 D21 2.96876 0.00012 0.00008 0.00005 0.00013 2.96889 D22 0.46423 -0.00122 -0.00009 0.00002 -0.00007 0.46415 D23 -2.98433 -0.00015 -0.00001 -0.00002 -0.00002 -2.98435 D24 -1.49832 0.00145 -0.00011 -0.00006 -0.00017 -1.49849 D25 -2.85645 -0.00118 -0.00013 0.00003 -0.00010 -2.85655 D26 -0.02182 -0.00011 -0.00004 -0.00001 -0.00005 -0.02187 D27 1.46419 0.00150 -0.00015 -0.00005 -0.00020 1.46399 D28 -1.67439 0.00027 -0.00002 -0.00002 -0.00004 -1.67443 D29 1.75055 -0.00074 -0.00006 0.00001 -0.00005 1.75050 D30 0.10498 -0.00007 0.00009 0.00001 0.00009 0.10507 D31 1.94578 -0.00055 -0.00024 -0.00002 -0.00026 1.94552 D32 -0.23089 -0.00007 -0.00017 -0.00002 -0.00019 -0.23108 D33 -2.20937 -0.00034 -0.00030 -0.00001 -0.00031 -2.20968 D34 2.03695 -0.00071 -0.00017 0.00000 -0.00016 2.03678 D35 -0.24008 -0.00012 -0.00016 -0.00001 -0.00017 -0.24025 D36 -2.13511 -0.00057 -0.00013 -0.00004 -0.00017 -2.13528 D37 -0.11386 0.00000 0.00021 0.00001 0.00022 -0.11364 D38 -1.47003 0.00118 0.00010 -0.00002 0.00008 -1.46995 D39 1.93908 -0.00090 0.00011 0.00001 0.00013 1.93921 D40 -0.00437 0.00047 0.00029 0.00002 0.00031 -0.00406 D41 2.17858 -0.00218 0.00010 -0.00001 0.00009 2.17867 D42 -1.26793 -0.00048 0.00011 -0.00001 0.00011 -1.26782 D43 1.25458 0.00035 0.00018 0.00003 0.00022 1.25479 D44 -2.84566 -0.00230 -0.00001 0.00000 0.00000 -2.84566 D45 -0.00898 -0.00060 0.00001 0.00000 0.00001 -0.00897 D46 -2.17559 0.00249 0.00017 0.00000 0.00017 -2.17543 D47 0.00736 -0.00016 -0.00002 -0.00003 -0.00005 0.00731 D48 2.84404 0.00154 -0.00001 -0.00003 -0.00004 2.84400 D49 0.11114 -0.00004 0.00007 0.00000 0.00008 0.11122 D50 -1.94545 0.00142 0.00013 0.00002 0.00015 -1.94529 D51 1.47899 -0.00023 0.00010 0.00003 0.00013 1.47912 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-2.568449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0008 ! ! R2 R(1,3) 1.0818 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3583 -DE/DX = 0.0007 ! ! R4 R(1,11) 2.2014 -DE/DX = 0.0083 ! ! R5 R(1,13) 2.3881 -DE/DX = 0.0043 ! ! R6 R(2,11) 2.3183 -DE/DX = 0.0032 ! ! R7 R(2,12) 2.2006 -DE/DX = 0.0021 ! ! R8 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4376 -DE/DX = 0.0011 ! ! R10 R(6,7) 1.09 -DE/DX = 0.0 ! ! R11 R(6,8) 1.359 -DE/DX = 0.0005 ! ! R12 R(8,9) 1.0853 -DE/DX = 0.0005 ! ! R13 R(8,10) 1.0821 -DE/DX = 0.0 ! ! R14 R(8,14) 2.1822 -DE/DX = 0.0095 ! ! R15 R(8,15) 2.3808 -DE/DX = 0.005 ! ! R16 R(9,14) 2.3121 -DE/DX = 0.0041 ! ! R17 R(11,12) 1.0823 -DE/DX = -0.0004 ! ! R18 R(11,13) 1.0829 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3584 -DE/DX = -0.0011 ! ! R20 R(14,15) 1.0833 -DE/DX = -0.0002 ! ! R21 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2776 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 122.9449 -DE/DX = -0.0001 ! ! A3 A(2,1,13) 108.3982 -DE/DX = -0.0029 ! ! A4 A(3,1,4) 121.8671 -DE/DX = 0.0001 ! ! A5 A(3,1,13) 86.56 -DE/DX = 0.0005 ! ! A6 A(4,1,13) 89.0558 -DE/DX = 0.0015 ! ! A7 A(1,2,11) 70.1818 -DE/DX = 0.0026 ! ! A8 A(1,2,12) 86.2847 -DE/DX = 0.0023 ! ! A9 A(1,4,5) 120.8753 -DE/DX = -0.0003 ! ! A10 A(1,4,6) 121.3412 -DE/DX = 0.0006 ! ! A11 A(5,4,6) 117.0445 -DE/DX = -0.0003 ! ! A12 A(4,6,7) 117.066 -DE/DX = -0.0002 ! ! A13 A(4,6,8) 121.3001 -DE/DX = 0.0004 ! ! A14 A(7,6,8) 120.8767 -DE/DX = -0.0002 ! ! A15 A(6,8,9) 122.8453 -DE/DX = -0.0004 ! ! A16 A(6,8,10) 121.7894 -DE/DX = 0.0004 ! ! A17 A(6,8,15) 89.2181 -DE/DX = 0.0016 ! ! A18 A(9,8,10) 113.2664 -DE/DX = 0.0003 ! ! A19 A(9,8,15) 109.1558 -DE/DX = -0.003 ! ! A20 A(10,8,15) 86.2855 -DE/DX = 0.0005 ! ! A21 A(8,9,14) 69.4501 -DE/DX = 0.0029 ! ! A22 A(2,11,13) 113.0838 -DE/DX = -0.002 ! ! A23 A(2,11,14) 98.9451 -DE/DX = 0.0005 ! ! A24 A(12,11,13) 114.1908 -DE/DX = -0.0002 ! ! A25 A(12,11,14) 122.0813 -DE/DX = 0.0004 ! ! A26 A(13,11,14) 121.8443 -DE/DX = 0.0003 ! ! A27 A(1,13,11) 66.8944 -DE/DX = 0.0022 ! ! A28 A(9,14,11) 98.6818 -DE/DX = 0.0002 ! ! A29 A(9,14,15) 113.8112 -DE/DX = -0.0024 ! ! A30 A(9,14,16) 70.5167 -DE/DX = 0.0007 ! ! A31 A(11,14,15) 121.7348 -DE/DX = 0.0005 ! ! A32 A(11,14,16) 121.989 -DE/DX = 0.0002 ! ! A33 A(15,14,16) 114.1688 -DE/DX = -0.0003 ! ! A34 A(8,15,14) 66.2232 -DE/DX = 0.0025 ! ! D1 D(3,1,2,11) -100.4288 -DE/DX = 0.0007 ! ! D2 D(3,1,2,12) -77.4944 -DE/DX = 0.0002 ! ! D3 D(4,1,2,11) 95.0661 -DE/DX = -0.0002 ! ! D4 D(4,1,2,12) 118.0005 -DE/DX = -0.0007 ! ! D5 D(13,1,2,11) -6.1703 -DE/DX = 0.0001 ! ! D6 D(13,1,2,12) 16.7641 -DE/DX = -0.0004 ! ! D7 D(2,1,4,5) 164.0349 -DE/DX = 0.0012 ! ! D8 D(2,1,4,6) -26.1042 -DE/DX = 0.0012 ! ! D9 D(3,1,4,5) 0.8306 -DE/DX = 0.0002 ! ! D10 D(3,1,4,6) 170.6915 -DE/DX = 0.0002 ! ! D11 D(13,1,4,5) -84.5287 -DE/DX = -0.0013 ! ! D12 D(13,1,4,6) 85.3322 -DE/DX = -0.0013 ! ! D13 D(2,1,13,11) 13.6132 -DE/DX = 0.0001 ! ! D14 D(3,1,13,11) 127.0184 -DE/DX = 0.0002 ! ! D15 D(4,1,13,11) -110.9784 -DE/DX = 0.0002 ! ! D16 D(1,2,11,13) 14.1526 -DE/DX = 0.0001 ! ! D17 D(1,2,11,14) -116.2143 -DE/DX = 0.0005 ! ! D18 D(1,4,6,7) -170.2496 -DE/DX = 0.0001 ! ! D19 D(1,4,6,8) -0.1354 -DE/DX = 0.0002 ! ! D20 D(5,4,6,7) -0.0166 -DE/DX = 0.0001 ! ! D21 D(5,4,6,8) 170.0976 -DE/DX = 0.0001 ! ! D22 D(4,6,8,9) 26.5982 -DE/DX = -0.0012 ! ! D23 D(4,6,8,10) -170.9894 -DE/DX = -0.0002 ! ! D24 D(4,6,8,15) -85.8473 -DE/DX = 0.0015 ! ! D25 D(7,6,8,9) -163.6626 -DE/DX = -0.0012 ! ! D26 D(7,6,8,10) -1.2502 -DE/DX = -0.0001 ! ! D27 D(7,6,8,15) 83.892 -DE/DX = 0.0015 ! ! D28 D(6,8,9,14) -95.9352 -DE/DX = 0.0003 ! ! D29 D(10,8,9,14) 100.2994 -DE/DX = -0.0007 ! ! D30 D(15,8,9,14) 6.015 -DE/DX = -0.0001 ! ! D31 D(6,8,15,14) 111.4849 -DE/DX = -0.0005 ! ! D32 D(9,8,15,14) -13.2289 -DE/DX = -0.0001 ! ! D33 D(10,8,15,14) -126.5878 -DE/DX = -0.0003 ! ! D34 D(8,9,14,11) 116.7084 -DE/DX = -0.0007 ! ! D35 D(8,9,14,15) -13.7557 -DE/DX = -0.0001 ! ! D36 D(8,9,14,16) -122.3326 -DE/DX = -0.0006 ! ! D37 D(2,11,13,1) -6.5236 -DE/DX = 0.0 ! ! D38 D(12,11,13,1) -84.2265 -DE/DX = 0.0012 ! ! D39 D(14,11,13,1) 111.1014 -DE/DX = -0.0009 ! ! D40 D(2,11,14,9) -0.2506 -DE/DX = 0.0005 ! ! D41 D(2,11,14,15) 124.8233 -DE/DX = -0.0022 ! ! D42 D(2,11,14,16) -72.6469 -DE/DX = -0.0005 ! ! D43 D(12,11,14,9) 71.8819 -DE/DX = 0.0003 ! ! D44 D(12,11,14,15) -163.0442 -DE/DX = -0.0023 ! ! D45 D(12,11,14,16) -0.5144 -DE/DX = -0.0006 ! ! D46 D(13,11,14,9) -124.6523 -DE/DX = 0.0025 ! ! D47 D(13,11,14,15) 0.4216 -DE/DX = -0.0002 ! ! D48 D(13,11,14,16) 162.9514 -DE/DX = 0.0015 ! ! D49 D(9,14,15,8) 6.3679 -DE/DX = 0.0 ! ! D50 D(11,14,15,8) -111.4659 -DE/DX = 0.0014 ! ! D51 D(16,14,15,8) 84.7398 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314272 0.792852 0.018985 2 1 0 1.832994 -0.109308 0.325682 3 1 0 1.975298 1.635923 -0.131411 4 6 0 -0.030220 0.947484 0.134774 5 1 0 -0.487858 1.934517 0.065463 6 6 0 -0.915814 -0.185016 0.135994 7 1 0 -1.984106 0.020664 0.067826 8 6 0 -0.440810 -1.452822 0.018570 9 1 0 0.558883 -1.738087 0.330188 10 1 0 -1.101151 -2.297945 -0.125368 11 6 0 1.357863 -0.207957 -1.941275 12 1 0 2.423284 -0.315706 -1.784247 13 1 0 1.064920 0.748618 -2.355687 14 6 0 0.516108 -1.274127 -1.934459 15 1 0 -0.482592 -1.214290 -2.349851 16 1 0 0.871976 -2.284917 -1.779569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084909 0.000000 3 H 1.081824 1.809701 0.000000 4 C 1.358299 2.150539 2.137032 0.000000 5 H 2.133830 3.103432 2.488987 1.090170 0.000000 6 C 2.437869 2.756385 3.427223 1.437650 2.163456 7 H 3.387913 3.828006 4.280845 2.163596 2.429320 8 C 2.850152 2.658859 3.924337 2.437941 3.387990 9 H 2.659532 2.067921 3.688258 2.756359 3.828023 10 H 3.925319 3.688195 4.993986 3.427444 4.280920 11 C 2.201395 2.318313 2.656450 2.751689 3.467546 12 H 2.389656 2.200646 2.596423 3.361245 4.118213 13 H 2.388137 2.918169 2.561933 2.727869 3.111180 14 C 2.953881 2.863430 3.721372 3.084761 3.911909 15 H 3.587300 3.706939 4.368800 3.324344 3.968469 16 H 3.592087 3.176305 4.393943 3.863558 4.801761 6 7 8 9 10 6 C 0.000000 7 H 1.090045 0.000000 8 C 1.358951 2.134327 0.000000 9 H 2.150458 3.103036 1.085296 0.000000 10 H 2.137084 2.488551 1.082128 1.810161 0.000000 11 C 3.079802 3.906086 2.936989 2.852930 3.703015 12 H 3.854086 4.792536 3.570184 3.157529 4.370674 13 H 3.317146 3.962309 3.570806 3.695091 4.352899 14 C 2.742871 3.454954 2.182188 2.312080 2.633732 15 H 2.725162 3.102389 2.380768 2.922608 2.550539 16 H 3.357850 4.109231 2.376781 2.201845 2.574835 11 12 13 14 15 11 C 0.000000 12 H 1.082308 0.000000 13 H 1.082861 1.817823 0.000000 14 C 1.358424 2.139732 2.137785 0.000000 15 H 2.137034 3.093780 2.499567 1.083297 0.000000 16 H 2.139159 2.506865 3.093780 1.082742 1.818329 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 0.496492 -1.406283 0.513100 2 1 0 0.087748 -1.037841 1.448090 3 1 0 0.439090 -2.482202 0.415909 4 6 0 1.290305 -0.654753 -0.293151 5 1 0 1.888476 -1.117693 -1.078229 6 6 0 1.213126 0.780822 -0.290775 7 1 0 1.758112 1.308122 -1.073809 8 6 0 0.340816 1.439612 0.516579 9 1 0 -0.020948 1.027216 1.453021 10 1 0 0.172486 2.504654 0.425186 11 6 0 -1.459485 -0.749206 -0.254066 12 1 0 -1.892266 -1.345900 0.538428 13 1 0 -1.216026 -1.308901 -1.148525 14 6 0 -1.524015 0.607684 -0.252997 15 1 0 -1.341007 1.187539 -1.149551 16 1 0 -2.019102 1.157754 0.537345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471794 3.7866842 2.4108405 ********************************************************************** 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 -- -1.05902 -0.95724 -0.93282 -0.80524 -0.75245 Alpha occ. eigenvalues -- -0.65985 -0.62065 -0.58883 -0.53604 -0.51482 Alpha occ. eigenvalues -- -0.50694 -0.46094 -0.45612 -0.43937 -0.42889 Alpha occ. eigenvalues -- -0.33450 -0.33216 Alpha virt. eigenvalues -- 0.01649 0.03721 0.09327 0.17759 0.19505 Alpha virt. eigenvalues -- 0.20995 0.21491 0.21686 0.21976 0.22212 Alpha virt. eigenvalues -- 0.22877 0.23626 0.23693 0.23889 0.24618 Alpha virt. eigenvalues -- 0.24625 0.24906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282200 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847466 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144831 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862798 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279103 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847585 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854530 0.000000 0.000000 0.000000 14 C 0.000000 4.286208 0.000000 0.000000 15 H 0.000000 0.000000 0.854669 0.000000 16 H 0.000000 0.000000 0.000000 0.861550 Mulliken charges: 1 1 C -0.282200 2 H 0.152534 3 H 0.137863 4 C -0.141734 5 H 0.136992 6 C -0.144831 7 H 0.137202 8 C -0.279103 9 H 0.152415 10 H 0.137604 11 C -0.288171 12 H 0.138386 13 H 0.145470 14 C -0.286208 15 H 0.145331 16 H 0.138450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008197 4 C -0.004742 6 C -0.007629 8 C 0.010916 11 C -0.004314 14 C -0.002428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3417 Y= -0.0043 Z= 0.1362 Tot= 0.3678 N-N= 1.437173726593D+02 E-N=-2.454182750701D+02 KE=-2.102609808851D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RPM6|ZDO|C6H10|BT1215|01-Mar-2018| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,1.3142719425,0.7928521944,0.0189852962| H,1.8329937802,-0.1093079038,0.3256817916|H,1.9752978359,1.6359234318, -0.1314114024|C,-0.0302195949,0.947483743,0.1347736803|H,-0.4878583851 ,1.9345166852,0.0654625003|C,-0.9158144182,-0.1850163972,0.1359944579| H,-1.9841060786,0.0206643936,0.0678264201|C,-0.4408101137,-1.452821959 8,0.0185695721|H,0.5588830714,-1.7380867041,0.3301878131|H,-1.10115072 48,-2.2979451484,-0.1253678471|C,1.357862729,-0.2079565943,-1.94127494 91|H,2.4232837669,-0.3157063459,-1.7842467187|H,1.0649198757,0.7486178 804,-2.3556865394|C,0.5161081611,-1.274126872,-1.9344593327|H,-0.48259 21408,-1.2142896009,-2.3498505705|H,0.8719757233,-2.284917172,-1.77956 85417||Version=EM64W-G09RevD.01|State=1-A|HF=0.1093049|RMSD=4.806e-009 |RMSF=5.591e-003|Dipole=0.0970351,-0.0830611,-0.0680322|PG=C01 [X(C6H1 0)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 23:25:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3142719425,0.7928521944,0.0189852962 H,0,1.8329937802,-0.1093079038,0.3256817916 H,0,1.9752978359,1.6359234318,-0.1314114024 C,0,-0.0302195949,0.947483743,0.1347736803 H,0,-0.4878583851,1.9345166852,0.0654625003 C,0,-0.9158144182,-0.1850163972,0.1359944579 H,0,-1.9841060786,0.0206643936,0.0678264201 C,0,-0.4408101137,-1.4528219598,0.0185695721 H,0,0.5588830714,-1.7380867041,0.3301878131 H,0,-1.1011507248,-2.2979451484,-0.1253678471 C,0,1.357862729,-0.2079565943,-1.9412749491 H,0,2.4232837669,-0.3157063459,-1.7842467187 H,0,1.0649198757,0.7486178804,-2.3556865394 C,0,0.5161081611,-1.274126872,-1.9344593327 H,0,-0.4825921408,-1.2142896009,-2.3498505705 H,0,0.8719757233,-2.284917172,-1.7795685417 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3583 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2014 frozen, calculate D2E/DX2 analyt! ! R5 R(1,13) 2.3881 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.3183 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.2006 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.4376 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.359 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0821 calculate D2E/DX2 analytically ! ! R14 R(8,14) 2.1822 frozen, calculate D2E/DX2 analyt! ! R15 R(8,15) 2.3808 calculate D2E/DX2 analytically ! ! R16 R(9,14) 2.3121 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0823 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.3584 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2776 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9449 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.3982 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.8671 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 86.56 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 89.0558 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 70.1818 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 86.2847 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.8753 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 121.3412 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 117.0445 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 117.066 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 121.3001 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.8767 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 122.8453 calculate D2E/DX2 analytically ! ! A16 A(6,8,10) 121.7894 calculate D2E/DX2 analytically ! ! A17 A(6,8,15) 89.2181 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 113.2664 calculate D2E/DX2 analytically ! ! A19 A(9,8,15) 109.1558 calculate D2E/DX2 analytically ! ! A20 A(10,8,15) 86.2855 calculate D2E/DX2 analytically ! ! A21 A(8,9,14) 69.4501 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 113.0838 calculate D2E/DX2 analytically ! ! A23 A(2,11,14) 98.9451 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1908 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.0813 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.8443 calculate D2E/DX2 analytically ! ! A27 A(1,13,11) 66.8944 calculate D2E/DX2 analytically ! ! A28 A(9,14,11) 98.6818 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 113.8112 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 70.5167 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.7348 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.989 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.1688 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 66.2232 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -100.4288 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,12) -77.4944 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 95.0661 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,12) 118.0005 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,11) -6.1703 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,12) 16.7641 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 164.0349 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -26.1042 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) 0.8306 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) 170.6915 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,5) -84.5287 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,6) 85.3322 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,11) 13.6132 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,11) 127.0184 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,11) -110.9784 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,13) 14.1526 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,14) -116.2143 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) -170.2496 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) -0.1354 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) -0.0166 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,8) 170.0976 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) 26.5982 calculate D2E/DX2 analytically ! ! D23 D(4,6,8,10) -170.9894 calculate D2E/DX2 analytically ! ! D24 D(4,6,8,15) -85.8473 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,9) -163.6626 calculate D2E/DX2 analytically ! ! D26 D(7,6,8,10) -1.2502 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,15) 83.892 calculate D2E/DX2 analytically ! ! D28 D(6,8,9,14) -95.9352 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,14) 100.2994 calculate D2E/DX2 analytically ! ! D30 D(15,8,9,14) 6.015 calculate D2E/DX2 analytically ! ! D31 D(6,8,15,14) 111.4849 calculate D2E/DX2 analytically ! ! D32 D(9,8,15,14) -13.2289 calculate D2E/DX2 analytically ! ! D33 D(10,8,15,14) -126.5878 calculate D2E/DX2 analytically ! ! D34 D(8,9,14,11) 116.7084 calculate D2E/DX2 analytically ! ! D35 D(8,9,14,15) -13.7557 calculate D2E/DX2 analytically ! ! D36 D(8,9,14,16) -122.3326 calculate D2E/DX2 analytically ! ! D37 D(2,11,13,1) -6.5236 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,1) -84.2265 calculate D2E/DX2 analytically ! ! D39 D(14,11,13,1) 111.1014 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,9) -0.2506 calculate D2E/DX2 analytically ! ! D41 D(2,11,14,15) 124.8233 calculate D2E/DX2 analytically ! ! D42 D(2,11,14,16) -72.6469 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,9) 71.8819 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) -163.0442 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) -0.5144 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,9) -124.6523 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 0.4216 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 162.9514 calculate D2E/DX2 analytically ! ! D49 D(9,14,15,8) 6.3679 calculate D2E/DX2 analytically ! ! D50 D(11,14,15,8) -111.4659 calculate D2E/DX2 analytically ! ! D51 D(16,14,15,8) 84.7398 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314272 0.792852 0.018985 2 1 0 1.832994 -0.109308 0.325682 3 1 0 1.975298 1.635923 -0.131411 4 6 0 -0.030220 0.947484 0.134774 5 1 0 -0.487858 1.934517 0.065463 6 6 0 -0.915814 -0.185016 0.135994 7 1 0 -1.984106 0.020664 0.067826 8 6 0 -0.440810 -1.452822 0.018570 9 1 0 0.558883 -1.738087 0.330188 10 1 0 -1.101151 -2.297945 -0.125368 11 6 0 1.357863 -0.207957 -1.941275 12 1 0 2.423284 -0.315706 -1.784247 13 1 0 1.064920 0.748618 -2.355687 14 6 0 0.516108 -1.274127 -1.934459 15 1 0 -0.482592 -1.214290 -2.349851 16 1 0 0.871976 -2.284917 -1.779569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084909 0.000000 3 H 1.081824 1.809701 0.000000 4 C 1.358299 2.150539 2.137032 0.000000 5 H 2.133830 3.103432 2.488987 1.090170 0.000000 6 C 2.437869 2.756385 3.427223 1.437650 2.163456 7 H 3.387913 3.828006 4.280845 2.163596 2.429320 8 C 2.850152 2.658859 3.924337 2.437941 3.387990 9 H 2.659532 2.067921 3.688258 2.756359 3.828023 10 H 3.925319 3.688195 4.993986 3.427444 4.280920 11 C 2.201395 2.318313 2.656450 2.751689 3.467546 12 H 2.389656 2.200646 2.596423 3.361245 4.118213 13 H 2.388137 2.918169 2.561933 2.727869 3.111180 14 C 2.953881 2.863430 3.721372 3.084761 3.911909 15 H 3.587300 3.706939 4.368800 3.324344 3.968469 16 H 3.592087 3.176305 4.393943 3.863558 4.801761 6 7 8 9 10 6 C 0.000000 7 H 1.090045 0.000000 8 C 1.358951 2.134327 0.000000 9 H 2.150458 3.103036 1.085296 0.000000 10 H 2.137084 2.488551 1.082128 1.810161 0.000000 11 C 3.079802 3.906086 2.936989 2.852930 3.703015 12 H 3.854086 4.792536 3.570184 3.157529 4.370674 13 H 3.317146 3.962309 3.570806 3.695091 4.352899 14 C 2.742871 3.454954 2.182188 2.312080 2.633732 15 H 2.725162 3.102389 2.380768 2.922608 2.550539 16 H 3.357850 4.109231 2.376781 2.201845 2.574835 11 12 13 14 15 11 C 0.000000 12 H 1.082308 0.000000 13 H 1.082861 1.817823 0.000000 14 C 1.358424 2.139732 2.137785 0.000000 15 H 2.137034 3.093780 2.499567 1.083297 0.000000 16 H 2.139159 2.506865 3.093780 1.082742 1.818329 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 0.496492 -1.406283 0.513100 2 1 0 0.087748 -1.037841 1.448090 3 1 0 0.439090 -2.482202 0.415909 4 6 0 1.290305 -0.654753 -0.293151 5 1 0 1.888476 -1.117693 -1.078229 6 6 0 1.213126 0.780822 -0.290775 7 1 0 1.758112 1.308122 -1.073809 8 6 0 0.340816 1.439612 0.516579 9 1 0 -0.020948 1.027216 1.453021 10 1 0 0.172486 2.504654 0.425186 11 6 0 -1.459485 -0.749206 -0.254066 12 1 0 -1.892266 -1.345900 0.538428 13 1 0 -1.216026 -1.308901 -1.148525 14 6 0 -1.524015 0.607684 -0.252997 15 1 0 -1.341007 1.187539 -1.149551 16 1 0 -2.019102 1.157754 0.537345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471794 3.7866842 2.4108405 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 143.7173726593 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exercise 1\Comb React PM6 PreTS Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109304915538 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.38D-01 Max=3.11D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.12D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.80D-03 Max=4.15D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.10D-03 Max=7.66D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=7.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.93D-05 Max=1.38D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.55D-06 Max=4.63D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-06 Max=9.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.74D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.50D-08 Max=1.12D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.78 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 -- -1.05902 -0.95724 -0.93282 -0.80524 -0.75245 Alpha occ. eigenvalues -- -0.65985 -0.62065 -0.58883 -0.53604 -0.51482 Alpha occ. eigenvalues -- -0.50694 -0.46094 -0.45612 -0.43937 -0.42889 Alpha occ. eigenvalues -- -0.33450 -0.33216 Alpha virt. eigenvalues -- 0.01649 0.03721 0.09327 0.17759 0.19505 Alpha virt. eigenvalues -- 0.20995 0.21491 0.21686 0.21976 0.22212 Alpha virt. eigenvalues -- 0.22877 0.23626 0.23693 0.23889 0.24618 Alpha virt. eigenvalues -- 0.24625 0.24906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282200 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847466 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862137 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144831 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862798 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279103 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847585 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854530 0.000000 0.000000 0.000000 14 C 0.000000 4.286208 0.000000 0.000000 15 H 0.000000 0.000000 0.854669 0.000000 16 H 0.000000 0.000000 0.000000 0.861550 Mulliken charges: 1 1 C -0.282200 2 H 0.152534 3 H 0.137863 4 C -0.141734 5 H 0.136992 6 C -0.144831 7 H 0.137202 8 C -0.279103 9 H 0.152415 10 H 0.137604 11 C -0.288171 12 H 0.138386 13 H 0.145470 14 C -0.286208 15 H 0.145331 16 H 0.138450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008197 4 C -0.004742 6 C -0.007629 8 C 0.010916 11 C -0.004314 14 C -0.002428 APT charges: 1 1 C -0.273386 2 H 0.133955 3 H 0.168443 4 C -0.177098 5 H 0.153016 6 C -0.186600 7 H 0.154147 8 C -0.266372 9 H 0.133162 10 H 0.168625 11 C -0.304031 12 H 0.156035 13 H 0.142608 14 C -0.300880 15 H 0.142294 16 H 0.156053 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029013 4 C -0.024082 6 C -0.032453 8 C 0.035416 11 C -0.005388 14 C -0.002532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3417 Y= -0.0043 Z= 0.1362 Tot= 0.3678 N-N= 1.437173726593D+02 E-N=-2.454182750677D+02 KE=-2.102609808990D+01 Exact polarizability: 52.170 -0.699 66.537 -11.764 -0.660 33.645 Approx polarizability: 41.082 -0.696 57.228 -12.163 -0.666 25.848 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 --- -456.1049 -92.4849 -84.6630 -41.8627 -0.0132 0.0194 Low frequencies --- 0.0475 107.4246 213.7834 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.9465979 4.1943414 3.8709130 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 -- -456.1038 102.9083 212.4975 Red. masses -- 7.7204 2.0314 4.0450 Frc consts -- 0.9463 0.0127 0.1076 IR Inten -- 11.9495 0.2619 1.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.11 0.12 -0.05 0.04 0.07 0.21 -0.13 0.06 2 1 -0.14 -0.02 -0.14 -0.08 0.10 0.03 0.03 -0.15 -0.02 3 1 0.32 -0.11 0.16 -0.05 0.03 0.14 0.31 -0.14 0.08 4 6 0.01 -0.07 0.02 -0.01 -0.02 0.05 0.13 -0.07 0.06 5 1 -0.03 0.05 -0.08 0.01 -0.08 0.10 0.26 -0.03 0.13 6 6 0.00 0.07 0.02 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.02 -0.05 -0.09 -0.01 -0.08 -0.10 -0.25 -0.05 -0.13 8 6 0.33 0.15 0.12 0.05 0.04 -0.07 -0.20 -0.15 -0.06 9 1 -0.15 0.00 -0.14 0.07 0.11 -0.03 -0.02 -0.15 0.01 10 1 0.30 0.14 0.16 0.05 0.04 -0.14 -0.28 -0.16 -0.08 11 6 -0.36 0.06 -0.13 0.06 -0.02 -0.18 0.03 0.21 -0.02 12 1 0.03 -0.03 0.01 0.07 -0.27 -0.36 0.14 0.15 -0.02 13 1 0.05 -0.03 0.04 0.16 0.25 -0.31 0.16 0.26 -0.01 14 6 -0.36 -0.09 -0.14 -0.06 -0.02 0.18 -0.06 0.21 0.02 15 1 0.05 0.04 0.04 -0.19 0.23 0.31 -0.19 0.24 0.01 16 1 0.03 0.04 0.01 -0.04 -0.28 0.37 -0.16 0.14 0.02 4 5 6 A A A Frequencies -- 245.3816 329.5507 352.3522 Red. masses -- 2.8566 2.7232 1.9023 Frc consts -- 0.1013 0.1742 0.1391 IR Inten -- 0.6760 0.7823 0.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.17 -0.02 0.23 0.03 -0.05 0.00 -0.06 2 1 0.16 0.17 0.17 -0.03 0.48 -0.06 -0.30 -0.01 -0.16 3 1 0.05 0.04 0.33 -0.12 0.22 0.27 0.07 0.00 -0.04 4 6 -0.16 -0.01 -0.09 0.12 0.01 -0.05 0.10 0.02 0.10 5 1 -0.36 -0.05 -0.22 0.16 -0.10 0.07 0.40 0.01 0.34 6 6 -0.16 -0.01 -0.09 0.11 0.01 -0.05 -0.11 0.01 -0.10 7 1 -0.36 0.01 -0.21 0.13 0.11 0.05 -0.41 -0.04 -0.34 8 6 0.04 -0.05 0.16 0.00 -0.23 0.03 0.05 0.02 0.06 9 1 0.16 -0.16 0.16 0.04 -0.48 -0.05 0.29 0.04 0.16 10 1 0.05 -0.04 0.33 -0.10 -0.23 0.28 -0.06 0.00 0.04 11 6 0.11 0.01 -0.08 -0.10 -0.01 0.00 -0.10 -0.03 -0.02 12 1 0.08 0.00 -0.11 -0.12 -0.01 -0.02 -0.18 0.01 -0.03 13 1 0.16 0.01 -0.07 -0.06 -0.01 0.01 -0.16 -0.06 -0.01 14 6 0.11 0.01 -0.08 -0.09 0.00 0.00 0.11 -0.02 0.02 15 1 0.16 0.01 -0.07 -0.05 0.00 0.01 0.17 -0.05 0.01 16 1 0.07 0.01 -0.11 -0.10 0.00 -0.01 0.18 0.03 0.03 7 8 9 A A A Frequencies -- 469.5253 580.1509 595.3365 Red. masses -- 3.5416 2.3729 1.0661 Frc consts -- 0.4600 0.4706 0.2226 IR Inten -- 5.0983 1.7402 1.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.09 -0.03 -0.09 0.06 0.00 0.01 0.01 2 1 -0.09 -0.04 -0.04 -0.11 -0.48 0.16 0.06 0.01 0.04 3 1 -0.16 0.00 -0.15 0.18 -0.08 -0.29 -0.06 0.02 -0.02 4 6 0.05 -0.02 0.05 -0.12 0.12 0.14 0.01 0.00 0.02 5 1 0.22 -0.05 0.20 -0.19 0.04 0.11 -0.03 0.00 -0.01 6 6 -0.05 -0.03 -0.05 0.11 0.13 -0.14 0.01 0.00 0.02 7 1 -0.22 -0.07 -0.20 0.18 0.06 -0.11 -0.04 0.00 -0.01 8 6 0.14 0.02 0.09 0.04 -0.09 -0.06 0.00 -0.01 0.01 9 1 0.09 -0.04 0.04 0.16 -0.47 -0.16 0.05 0.01 0.04 10 1 0.15 0.01 0.15 -0.16 -0.10 0.29 -0.05 -0.02 -0.02 11 6 0.26 0.03 0.11 0.00 0.00 0.00 0.00 0.00 -0.04 12 1 0.32 0.04 0.16 0.01 0.00 0.01 0.44 0.05 0.24 13 1 0.31 0.02 0.11 0.00 0.00 0.00 -0.48 -0.05 -0.13 14 6 -0.26 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 -0.04 15 1 -0.31 -0.01 -0.11 -0.02 0.00 -0.01 -0.47 0.01 -0.13 16 1 -0.31 0.00 -0.15 0.01 0.00 0.01 0.43 -0.01 0.24 10 11 12 A A A Frequencies -- 666.6858 776.0898 847.0163 Red. masses -- 1.1291 1.2425 1.0439 Frc consts -- 0.2957 0.4409 0.4412 IR Inten -- 25.4282 0.0859 12.3624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.32 -0.11 0.19 -0.35 0.09 -0.20 -0.01 -0.01 -0.01 3 1 -0.35 0.07 -0.31 0.41 -0.07 0.34 0.00 0.00 0.00 4 6 0.05 0.01 0.04 -0.08 0.01 -0.05 0.00 0.00 0.00 5 1 -0.28 0.02 -0.23 0.02 0.01 0.03 -0.03 0.00 -0.02 6 6 0.05 0.00 0.03 0.08 0.02 0.05 0.00 0.00 0.00 7 1 -0.28 -0.05 -0.23 -0.05 0.01 -0.05 -0.03 0.00 -0.02 8 6 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 9 1 0.29 0.13 0.18 0.35 0.14 0.21 -0.01 0.00 -0.01 10 1 -0.32 -0.10 -0.29 -0.42 -0.12 -0.35 0.00 0.00 0.00 11 6 -0.03 0.00 -0.01 0.02 0.01 0.01 0.02 0.00 -0.04 12 1 -0.10 -0.02 -0.07 0.03 0.01 0.02 -0.19 0.42 0.21 13 1 0.06 0.02 0.00 0.05 -0.02 0.03 0.01 -0.42 0.26 14 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 15 1 0.07 -0.01 0.00 -0.05 -0.02 -0.03 -0.05 0.42 0.26 16 1 -0.09 0.01 -0.06 -0.03 0.01 -0.02 -0.14 -0.43 0.21 13 14 15 A A A Frequencies -- 912.4994 940.4956 945.1549 Red. masses -- 1.3087 1.2001 1.0427 Frc consts -- 0.6420 0.6254 0.5488 IR Inten -- 2.5905 31.1084 0.4067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.03 0.02 0.01 0.04 0.00 0.00 0.00 2 1 -0.11 -0.36 0.11 0.26 -0.10 0.17 0.06 0.02 0.02 3 1 0.48 0.06 -0.25 -0.15 0.03 -0.20 0.00 0.00 0.03 4 6 0.00 0.06 0.00 -0.06 0.01 -0.06 -0.01 0.00 0.00 5 1 -0.09 -0.06 -0.01 0.43 -0.05 0.36 0.07 -0.01 0.07 6 6 0.01 -0.06 0.00 -0.05 -0.02 -0.06 0.01 0.00 0.00 7 1 -0.09 0.05 -0.01 0.42 0.10 0.36 -0.06 -0.02 -0.07 8 6 0.01 -0.09 0.03 0.03 0.00 0.04 0.00 0.00 0.00 9 1 -0.15 0.34 0.11 0.25 0.13 0.17 -0.05 0.01 -0.02 10 1 0.49 -0.01 -0.24 -0.16 -0.05 -0.20 -0.01 0.00 -0.03 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 12 1 -0.08 -0.01 -0.04 -0.04 0.02 -0.01 0.45 0.02 0.23 13 1 -0.10 -0.01 -0.03 -0.01 -0.02 0.00 -0.44 -0.02 -0.13 14 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 15 1 -0.10 0.00 -0.03 -0.02 0.02 0.00 0.45 0.04 0.14 16 1 -0.08 0.00 -0.04 -0.03 -0.03 -0.01 -0.46 -0.04 -0.23 16 17 18 A A A Frequencies -- 980.6558 996.8510 1043.6291 Red. masses -- 1.4494 1.1038 1.4948 Frc consts -- 0.8212 0.6463 0.9592 IR Inten -- 0.3042 4.6901 9.5482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 -0.02 0.03 0.10 0.05 2 1 0.16 0.02 0.07 0.38 0.04 0.13 -0.35 -0.27 -0.01 3 1 -0.19 0.01 -0.06 0.22 -0.07 0.29 0.14 0.10 -0.43 4 6 -0.11 0.02 -0.08 0.02 0.01 0.01 0.01 -0.06 -0.07 5 1 0.49 0.00 0.39 0.01 0.06 -0.03 0.01 -0.21 0.03 6 6 0.11 0.03 0.08 0.02 -0.01 0.01 0.00 -0.06 0.07 7 1 -0.48 -0.05 -0.39 0.03 -0.06 -0.02 0.01 -0.21 -0.03 8 6 -0.03 -0.02 -0.03 -0.02 0.04 -0.02 -0.03 0.10 -0.05 9 1 -0.15 0.00 -0.07 0.39 0.00 0.13 0.38 -0.23 0.01 10 1 0.20 0.03 0.08 0.20 0.09 0.29 -0.16 0.08 0.42 11 6 -0.01 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.00 -0.01 12 1 -0.07 -0.02 -0.04 -0.29 0.01 -0.14 0.11 0.00 0.06 13 1 0.09 0.01 0.02 -0.29 -0.01 -0.09 0.06 -0.03 0.03 14 6 0.01 0.00 -0.01 -0.01 0.03 -0.01 0.01 0.00 0.01 15 1 -0.11 0.00 -0.03 -0.28 -0.02 -0.09 -0.06 -0.03 -0.03 16 1 0.06 -0.01 0.04 -0.28 -0.03 -0.14 -0.11 -0.02 -0.06 19 20 21 A A A Frequencies -- 1048.3082 1090.4786 1098.3712 Red. masses -- 1.1932 1.3218 1.2125 Frc consts -- 0.7726 0.9261 0.8619 IR Inten -- 7.2897 14.0295 164.7156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.08 -0.03 0.05 -0.04 0.01 -0.04 2 1 0.22 -0.17 0.17 -0.42 0.12 -0.22 0.22 0.01 0.08 3 1 0.32 0.00 0.02 -0.36 0.02 -0.12 0.14 -0.01 0.10 4 6 0.01 -0.02 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.02 5 1 0.07 -0.07 0.05 -0.04 0.06 -0.05 0.02 0.07 0.00 6 6 -0.01 -0.02 0.02 0.01 0.02 -0.01 0.00 -0.01 0.02 7 1 -0.06 -0.07 -0.05 0.02 0.09 0.05 0.03 -0.04 0.02 8 6 0.02 0.04 0.00 -0.05 -0.03 -0.02 -0.07 -0.03 -0.05 9 1 -0.21 -0.19 -0.18 0.25 0.14 0.16 0.38 0.08 0.17 10 1 -0.33 -0.04 -0.03 0.25 0.03 0.06 0.28 0.05 0.15 11 6 0.07 0.01 0.03 0.10 0.00 0.02 -0.03 0.01 -0.02 12 1 -0.31 0.01 -0.17 -0.31 0.06 -0.14 0.27 -0.01 0.13 13 1 -0.35 0.05 -0.12 -0.43 -0.02 -0.11 0.30 -0.04 0.10 14 6 -0.06 0.00 -0.03 -0.07 -0.01 -0.01 -0.07 -0.01 -0.02 15 1 0.34 0.09 0.11 0.23 -0.01 0.04 0.46 0.07 0.13 16 1 0.31 0.04 0.17 0.13 0.06 0.06 0.38 0.08 0.18 22 23 24 A A A Frequencies -- 1132.3094 1165.2891 1254.4917 Red. masses -- 1.5285 1.3924 1.1431 Frc consts -- 1.1546 1.1140 1.0599 IR Inten -- 0.3587 3.3687 0.7894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 0.03 -0.02 -0.04 0.01 0.05 2 1 -0.06 0.03 -0.04 0.00 0.21 -0.09 -0.10 -0.20 0.10 3 1 -0.02 0.00 -0.02 0.00 0.06 -0.12 -0.03 -0.01 0.07 4 6 0.00 0.00 0.00 -0.06 0.09 0.05 0.01 -0.04 -0.02 5 1 -0.02 0.00 -0.01 0.14 0.61 -0.12 0.21 0.58 -0.21 6 6 0.00 0.00 0.00 -0.05 -0.10 0.04 -0.01 -0.04 0.02 7 1 0.02 0.00 0.01 0.20 -0.59 -0.13 -0.27 0.55 0.22 8 6 -0.01 0.00 0.00 0.04 -0.03 -0.02 0.04 0.01 -0.05 9 1 0.07 0.04 0.04 0.03 -0.21 -0.09 0.12 -0.19 -0.10 10 1 0.03 0.01 0.02 0.00 -0.06 -0.12 0.03 0.00 -0.07 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.16 -0.45 -0.14 -0.03 0.00 -0.01 0.03 0.00 0.02 13 1 -0.03 0.44 -0.18 -0.02 0.00 0.00 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.44 0.18 -0.03 0.00 0.00 -0.01 0.01 0.00 16 1 -0.11 -0.46 0.14 -0.03 0.00 -0.02 -0.03 0.00 -0.02 25 26 27 A A A Frequencies -- 1298.5082 1315.9622 1328.5469 Red. masses -- 1.2111 1.0211 1.1111 Frc consts -- 1.2031 1.0419 1.1555 IR Inten -- 2.7194 0.0736 6.4997 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.00 0.00 -0.01 -0.01 -0.01 0.01 2 1 0.13 0.42 -0.14 0.02 0.04 -0.01 0.06 0.21 -0.04 3 1 0.13 0.01 -0.25 0.03 0.00 -0.01 0.13 0.00 -0.20 4 6 -0.04 0.07 0.04 -0.01 0.01 0.01 -0.01 -0.02 0.01 5 1 -0.18 -0.36 0.17 -0.02 -0.04 0.02 0.02 0.09 -0.03 6 6 -0.03 -0.07 0.04 0.00 -0.01 0.01 0.01 -0.02 -0.01 7 1 -0.21 0.34 0.17 -0.02 0.03 0.02 -0.03 0.09 0.03 8 6 0.02 0.02 -0.03 0.00 0.00 -0.01 0.02 -0.01 -0.01 9 1 0.17 -0.40 -0.14 0.03 -0.04 -0.01 -0.09 0.20 0.04 10 1 0.13 0.00 -0.26 0.03 0.00 -0.01 -0.13 -0.01 0.20 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 12 1 0.00 -0.05 -0.03 -0.11 0.41 0.23 0.10 -0.34 -0.25 13 1 -0.01 -0.06 0.03 0.08 0.43 -0.23 -0.10 -0.37 0.24 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 0.00 15 1 -0.02 0.06 0.03 0.13 -0.43 -0.24 0.13 -0.35 -0.23 16 1 -0.01 0.05 -0.03 -0.07 -0.43 0.24 -0.06 -0.34 0.24 28 29 30 A A A Frequencies -- 1330.4897 1370.4637 1556.3212 Red. masses -- 1.0971 1.8036 6.2441 Frc consts -- 1.1442 1.9958 8.9109 IR Inten -- 23.6402 20.2721 0.8110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.07 0.03 -0.08 0.06 0.14 -0.15 2 1 0.10 0.40 -0.09 -0.08 -0.32 0.01 0.22 -0.12 0.03 3 1 0.24 0.00 -0.36 -0.33 0.02 0.43 0.09 0.10 0.05 4 6 -0.02 -0.03 0.02 -0.03 0.15 0.03 -0.11 -0.19 0.12 5 1 0.03 0.14 -0.04 -0.12 -0.19 0.13 -0.03 -0.04 0.12 6 6 0.02 -0.02 -0.02 -0.02 -0.15 0.03 -0.13 0.18 0.12 7 1 -0.05 0.14 0.04 -0.13 0.17 0.13 -0.03 0.03 0.12 8 6 0.02 -0.02 -0.03 0.08 -0.02 -0.08 0.07 -0.14 -0.15 9 1 -0.14 0.38 0.09 -0.11 0.31 0.01 0.21 0.15 0.03 10 1 -0.24 -0.03 0.36 -0.32 -0.06 0.43 0.10 -0.10 0.05 11 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.04 0.35 0.02 12 1 -0.06 0.19 0.14 0.01 -0.01 -0.01 -0.09 0.03 -0.27 13 1 0.05 0.19 -0.13 0.00 -0.01 0.01 -0.23 0.01 0.14 14 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.08 -0.35 0.02 15 1 -0.07 0.18 0.12 0.00 0.01 0.00 -0.23 -0.03 0.14 16 1 0.04 0.19 -0.13 0.01 0.01 0.00 -0.09 -0.04 -0.28 31 32 33 A A A Frequencies -- 1666.6698 1684.0725 2705.8648 Red. masses -- 8.6812 7.7189 1.0857 Frc consts -- 14.2079 12.8982 4.6837 IR Inten -- 2.0936 0.0865 0.7052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.15 0.15 -0.21 -0.21 0.23 0.00 -0.01 -0.01 2 1 -0.09 0.11 0.06 -0.12 0.15 0.12 -0.05 0.03 0.10 3 1 -0.01 -0.11 0.01 0.02 -0.19 -0.07 0.01 0.06 0.00 4 6 0.13 0.27 -0.14 0.24 0.25 -0.26 0.00 0.00 0.00 5 1 0.05 0.04 -0.12 -0.02 -0.33 -0.04 0.02 -0.01 -0.02 6 6 0.18 -0.27 -0.16 -0.25 0.20 0.24 0.00 0.00 0.00 7 1 0.05 -0.01 -0.12 0.06 -0.33 0.02 -0.02 -0.02 0.03 8 6 -0.17 0.15 0.16 0.21 -0.18 -0.21 0.00 -0.01 0.01 9 1 -0.09 -0.13 0.06 0.09 0.15 -0.11 0.06 0.05 -0.13 10 1 -0.02 0.13 0.00 0.00 -0.18 0.07 -0.02 0.09 0.00 11 6 -0.02 0.40 0.00 -0.01 0.02 0.00 -0.02 0.00 0.05 12 1 0.09 0.04 -0.19 0.04 -0.01 0.01 0.19 0.29 -0.34 13 1 -0.09 0.03 0.19 0.00 -0.01 0.01 0.10 -0.27 -0.37 14 6 0.01 -0.40 0.00 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.09 -0.03 0.19 0.00 -0.01 0.00 -0.07 -0.28 0.39 16 1 0.09 -0.02 -0.19 -0.03 -0.02 -0.02 -0.23 0.28 0.35 34 35 36 A A A Frequencies -- 2709.7660 2712.3263 2738.2188 Red. masses -- 1.0887 1.0878 1.1065 Frc consts -- 4.7101 4.7151 4.8882 IR Inten -- 20.6187 15.6556 82.4132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.02 -0.05 -0.04 0.00 0.00 0.00 2 1 -0.20 0.14 0.44 -0.23 0.17 0.52 -0.01 0.00 0.02 3 1 0.03 0.32 0.01 0.04 0.42 0.01 0.00 0.05 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.09 -0.07 -0.11 0.13 -0.10 -0.17 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.10 0.10 -0.14 -0.09 -0.09 0.13 0.02 0.02 -0.02 8 6 0.01 0.05 -0.04 -0.01 -0.04 0.03 0.00 0.00 0.00 9 1 -0.22 -0.20 0.55 0.16 0.15 -0.40 -0.01 0.00 0.02 10 1 0.08 -0.40 0.01 -0.06 0.32 -0.01 0.01 -0.05 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 0.05 -0.06 -0.04 -0.06 0.07 -0.20 -0.31 0.36 13 1 0.01 -0.03 -0.04 -0.02 0.06 0.08 -0.10 0.28 0.39 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 15 1 0.00 -0.01 0.01 0.02 0.07 -0.09 -0.07 -0.28 0.38 16 1 0.01 -0.01 -0.01 0.05 -0.06 -0.08 -0.23 0.28 0.35 37 38 39 A A A Frequencies -- 2751.5943 2760.9031 2765.5166 Red. masses -- 1.0743 1.0760 1.0513 Frc consts -- 4.7921 4.8323 4.7373 IR Inten -- 46.2008 133.5018 49.8103 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.01 2 1 -0.06 0.04 0.13 -0.04 0.02 0.08 0.06 -0.05 -0.12 3 1 0.01 0.16 0.01 0.01 0.16 0.01 0.01 0.15 0.01 4 6 0.03 -0.02 -0.04 0.03 -0.02 -0.04 -0.01 0.00 0.01 5 1 -0.38 0.28 0.48 -0.35 0.26 0.45 0.13 -0.10 -0.17 6 6 -0.02 -0.03 0.03 0.03 0.02 -0.04 -0.01 -0.01 0.02 7 1 0.34 0.32 -0.48 -0.32 -0.31 0.45 0.13 0.12 -0.18 8 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.02 0.02 9 1 0.05 0.04 -0.12 -0.03 -0.02 0.08 0.10 0.11 -0.26 10 1 -0.03 0.15 -0.01 0.03 -0.17 0.01 0.06 -0.35 0.03 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 12 1 0.01 0.01 -0.01 -0.07 -0.10 0.13 -0.12 -0.17 0.23 13 1 -0.01 0.02 0.03 0.04 -0.08 -0.14 0.08 -0.18 -0.30 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 0.01 15 1 0.01 0.02 -0.03 0.03 0.09 -0.15 0.08 0.25 -0.39 16 1 -0.01 0.01 0.01 -0.09 0.10 0.14 -0.19 0.21 0.30 40 41 42 A A A Frequencies -- 2767.1273 2775.2719 2777.6079 Red. masses -- 1.0528 1.0519 1.0535 Frc consts -- 4.7497 4.7734 4.7886 IR Inten -- 41.0517 36.4611 157.9333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.01 2 1 0.15 -0.14 -0.35 0.12 -0.11 -0.28 0.08 -0.08 -0.19 3 1 0.03 0.55 0.05 0.03 0.48 0.04 0.02 0.28 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.03 -0.05 -0.03 0.02 0.04 0.02 -0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 -0.02 -0.02 0.03 -0.03 -0.03 0.04 8 6 0.02 -0.03 -0.02 -0.02 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.11 -0.13 0.29 0.12 0.14 -0.30 -0.04 -0.05 0.11 10 1 -0.08 0.46 -0.04 0.09 -0.51 0.04 -0.02 0.15 -0.01 11 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 12 1 -0.11 -0.15 0.20 0.07 0.10 -0.13 0.20 0.27 -0.36 13 1 0.07 -0.16 -0.25 -0.03 0.08 0.13 -0.11 0.26 0.41 14 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 15 1 -0.02 -0.06 0.09 -0.05 -0.16 0.26 0.07 0.22 -0.34 16 1 0.04 -0.05 -0.07 0.15 -0.16 -0.24 -0.18 0.20 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.15222 476.60199 748.59419 X 0.99934 -0.02163 -0.02919 Y 0.02158 0.99977 -0.00171 Z 0.02922 0.00108 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20863 0.18173 0.11570 Rotational constants (GHZ): 4.34718 3.78668 2.41084 1 imaginary frequencies ignored. Zero-point vibrational energy 339747.0 (Joules/Mol) 81.20148 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 148.06 305.74 353.05 474.15 506.96 (Kelvin) 675.54 834.71 856.56 959.21 1116.62 1218.67 1312.88 1353.16 1359.87 1410.94 1434.24 1501.55 1508.28 1568.95 1580.31 1629.14 1676.59 1804.93 1868.26 1893.37 1911.48 1914.28 1971.79 2239.20 2397.96 2423.00 3893.13 3898.74 3902.43 3939.68 3958.93 3972.32 3978.96 3981.27 3992.99 3996.35 Zero-point correction= 0.129403 (Hartree/Particle) Thermal correction to Energy= 0.136048 Thermal correction to Enthalpy= 0.136992 Thermal correction to Gibbs Free Energy= 0.099560 Sum of electronic and zero-point Energies= 0.238708 Sum of electronic and thermal Energies= 0.245353 Sum of electronic and thermal Enthalpies= 0.246297 Sum of electronic and thermal Free Energies= 0.208865 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.371 25.139 78.782 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.496 Vibrational 83.594 19.177 13.157 Vibration 1 0.605 1.947 3.398 Vibration 2 0.644 1.822 2.022 Vibration 3 0.660 1.770 1.764 Vibration 4 0.712 1.616 1.262 Vibration 5 0.729 1.570 1.156 Vibration 6 0.827 1.318 0.739 Vibration 7 0.937 1.074 0.485 Vibration 8 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.160534D-45 -45.794434 -105.445581 Total V=0 0.532833D+14 13.726591 31.606644 Vib (Bot) 0.398673D-58 -58.399383 -134.469548 Vib (Bot) 1 0.199314D+01 0.299538 0.689711 Vib (Bot) 2 0.933735D+00 -0.029776 -0.068562 Vib (Bot) 3 0.797107D+00 -0.098483 -0.226766 Vib (Bot) 4 0.567129D+00 -0.246318 -0.567168 Vib (Bot) 5 0.522822D+00 -0.281647 -0.648515 Vib (Bot) 6 0.359388D+00 -0.444437 -1.023353 Vib (Bot) 7 0.262620D+00 -0.580673 -1.337048 Vib (Bot) 8 0.252018D+00 -0.598568 -1.378255 Vib (V=0) 0.132325D+02 1.121643 2.582678 Vib (V=0) 1 0.255490D+01 0.407374 0.938012 Vib (V=0) 2 0.155918D+01 0.192896 0.444160 Vib (V=0) 3 0.144095D+01 0.158648 0.365300 Vib (V=0) 4 0.125607D+01 0.099012 0.227985 Vib (V=0) 5 0.122342D+01 0.087577 0.201654 Vib (V=0) 6 0.111576D+01 0.047571 0.109535 Vib (V=0) 7 0.106477D+01 0.027257 0.062762 Vib (V=0) 8 0.105992D+01 0.025274 0.058196 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.137769D+06 5.139151 11.833333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365381 0.008576198 0.016797059 2 1 -0.000006848 -0.000005384 -0.000008089 3 1 -0.000003181 0.000002422 0.000004917 4 6 0.000010581 0.000010800 -0.000000332 5 1 -0.000001152 -0.000004460 -0.000001581 6 6 -0.000010936 -0.000007698 0.000003225 7 1 0.000004595 0.000002575 -0.000002898 8 6 -0.008693871 -0.001638815 0.017767578 9 1 -0.000003949 0.000011210 0.000015781 10 1 -0.000007974 0.000004420 -0.000005830 11 6 0.000380371 -0.008567284 -0.016786138 12 1 -0.000000037 -0.000002977 0.000003624 13 1 -0.000006463 -0.000006128 -0.000004473 14 6 0.008696487 0.001643575 -0.017800358 15 1 0.000004329 -0.000011040 0.000021632 16 1 0.000003429 -0.000007416 -0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.017800358 RMS 0.005590700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009539596 RMS 0.001805090 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00312 0.00585 0.00844 0.01015 0.01254 Eigenvalues --- 0.01266 0.01342 0.01594 0.01664 0.01910 Eigenvalues --- 0.02116 0.02202 0.02452 0.02748 0.03329 Eigenvalues --- 0.03843 0.04584 0.05107 0.06389 0.06506 Eigenvalues --- 0.07528 0.08389 0.09198 0.10646 0.11007 Eigenvalues --- 0.12741 0.21155 0.21345 0.23167 0.24568 Eigenvalues --- 0.25937 0.26486 0.27024 0.27453 0.27692 Eigenvalues --- 0.27804 0.39566 0.60440 0.60736 0.68503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 51.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029387 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 0.00080 0.00000 0.00000 0.00000 2.05019 R2 2.04435 0.00000 0.00000 -0.00001 -0.00001 2.04434 R3 2.56681 0.00068 0.00000 0.00000 0.00000 2.56681 R4 4.16003 0.00827 0.00000 0.00000 0.00000 4.16003 R5 4.51293 0.00431 0.00000 0.00035 0.00035 4.51327 R6 4.38098 0.00316 0.00000 -0.00030 -0.00030 4.38067 R7 4.15862 0.00207 0.00000 -0.00012 -0.00012 4.15849 R8 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06011 R9 2.71676 0.00114 0.00000 0.00003 0.00003 2.71680 R10 2.05989 0.00000 0.00000 -0.00002 -0.00002 2.05987 R11 2.56805 0.00049 0.00000 0.00002 0.00002 2.56806 R12 2.05091 0.00049 0.00000 -0.00002 -0.00002 2.05090 R13 2.04493 0.00000 0.00000 0.00001 0.00001 2.04493 R14 4.12374 0.00954 0.00000 0.00000 0.00000 4.12374 R15 4.49900 0.00498 0.00000 -0.00078 -0.00078 4.49822 R16 4.36920 0.00406 0.00000 0.00069 0.00069 4.36989 R17 2.04527 -0.00044 0.00000 0.00000 0.00000 2.04527 R18 2.04631 -0.00004 0.00000 -0.00001 -0.00001 2.04630 R19 2.56705 -0.00113 0.00000 0.00000 0.00000 2.56705 R20 2.04713 -0.00016 0.00000 -0.00005 -0.00005 2.04708 R21 2.04609 0.00001 0.00000 0.00004 0.00004 2.04612 A1 1.97707 0.00021 0.00000 0.00006 0.00006 1.97713 A2 2.14579 -0.00012 0.00000 -0.00003 -0.00003 2.14576 A3 1.89191 -0.00286 0.00000 -0.00013 -0.00013 1.89177 A4 2.12698 0.00013 0.00000 -0.00002 -0.00002 2.12696 A5 1.51076 0.00051 0.00000 0.00039 0.00039 1.51115 A6 1.55432 0.00148 0.00000 -0.00027 -0.00027 1.55404 A7 1.22490 0.00264 0.00000 0.00013 0.00013 1.22504 A8 1.50595 0.00225 0.00000 -0.00004 -0.00004 1.50591 A9 2.10967 -0.00033 0.00000 0.00004 0.00004 2.10971 A10 2.11780 0.00064 0.00000 -0.00003 -0.00003 2.11778 A11 2.04281 -0.00031 0.00000 -0.00002 -0.00002 2.04280 A12 2.04319 -0.00024 0.00000 -0.00003 -0.00003 2.04315 A13 2.11709 0.00044 0.00000 -0.00003 -0.00003 2.11706 A14 2.10970 -0.00019 0.00000 0.00005 0.00005 2.10975 A15 2.14406 -0.00044 0.00000 -0.00015 -0.00015 2.14391 A16 2.12563 0.00037 0.00000 -0.00005 -0.00005 2.12557 A17 1.55715 0.00163 0.00000 0.00009 0.00009 1.55724 A18 1.97687 0.00031 0.00000 0.00017 0.00017 1.97704 A19 1.90513 -0.00304 0.00000 0.00040 0.00040 1.90553 A20 1.50597 0.00052 0.00000 -0.00042 -0.00042 1.50555 A21 1.21213 0.00289 0.00000 -0.00030 -0.00030 1.21183 A22 1.97368 -0.00197 0.00000 0.00027 0.00027 1.97396 A23 1.72692 0.00046 0.00000 -0.00024 -0.00024 1.72667 A24 1.99300 -0.00025 0.00000 0.00008 0.00008 1.99308 A25 2.13072 0.00042 0.00000 -0.00002 -0.00002 2.13070 A26 2.12658 0.00033 0.00000 -0.00007 -0.00007 2.12651 A27 1.16753 0.00217 0.00000 -0.00015 -0.00015 1.16738 A28 1.72232 0.00025 0.00000 0.00012 0.00012 1.72244 A29 1.98638 -0.00238 0.00000 -0.00049 -0.00049 1.98589 A30 1.23075 0.00069 0.00000 0.00018 0.00018 1.23093 A31 2.12467 0.00049 0.00000 0.00017 0.00017 2.12484 A32 2.12911 0.00023 0.00000 -0.00006 -0.00006 2.12905 A33 1.99262 -0.00029 0.00000 -0.00007 -0.00007 1.99255 A34 1.15581 0.00250 0.00000 0.00034 0.00034 1.15615 D1 -1.75281 0.00070 0.00000 -0.00015 -0.00015 -1.75296 D2 -1.35253 0.00022 0.00000 0.00001 0.00001 -1.35252 D3 1.65922 -0.00019 0.00000 -0.00020 -0.00020 1.65902 D4 2.05950 -0.00067 0.00000 -0.00004 -0.00004 2.05946 D5 -0.10769 0.00006 0.00000 0.00026 0.00026 -0.10743 D6 0.29259 -0.00042 0.00000 0.00042 0.00042 0.29301 D7 2.86295 0.00120 0.00000 0.00021 0.00021 2.86316 D8 -0.45560 0.00116 0.00000 0.00018 0.00018 -0.45542 D9 0.01450 0.00023 0.00000 0.00015 0.00015 0.01465 D10 2.97913 0.00020 0.00000 0.00012 0.00012 2.97925 D11 -1.47530 -0.00128 0.00000 -0.00015 -0.00015 -1.47545 D12 1.48933 -0.00132 0.00000 -0.00018 -0.00018 1.48915 D13 0.23759 0.00006 0.00000 -0.00058 -0.00058 0.23702 D14 2.21689 0.00023 0.00000 -0.00039 -0.00039 2.21650 D15 -1.93694 0.00021 0.00000 -0.00041 -0.00041 -1.93734 D16 0.24701 0.00015 0.00000 -0.00055 -0.00055 0.24646 D17 -2.02832 0.00054 0.00000 -0.00045 -0.00045 -2.02877 D18 -2.97142 0.00012 0.00000 0.00043 0.00043 -2.97098 D19 -0.00236 0.00016 0.00000 0.00035 0.00035 -0.00201 D20 -0.00029 0.00008 0.00000 0.00041 0.00041 0.00012 D21 2.96876 0.00012 0.00000 0.00033 0.00033 2.96909 D22 0.46423 -0.00122 0.00000 0.00017 0.00017 0.46439 D23 -2.98433 -0.00015 0.00000 0.00009 0.00009 -2.98424 D24 -1.49832 0.00145 0.00000 -0.00035 -0.00035 -1.49866 D25 -2.85645 -0.00118 0.00000 0.00007 0.00007 -2.85638 D26 -0.02182 -0.00011 0.00000 -0.00001 -0.00001 -0.02183 D27 1.46419 0.00150 0.00000 -0.00044 -0.00044 1.46375 D28 -1.67439 0.00027 0.00000 -0.00019 -0.00019 -1.67458 D29 1.75055 -0.00074 0.00000 -0.00009 -0.00009 1.75047 D30 0.10498 -0.00007 0.00000 0.00015 0.00015 0.10513 D31 1.94578 -0.00055 0.00000 -0.00034 -0.00034 1.94544 D32 -0.23089 -0.00007 0.00000 -0.00031 -0.00031 -0.23119 D33 -2.20937 -0.00034 0.00000 -0.00037 -0.00037 -2.20975 D34 2.03695 -0.00071 0.00000 -0.00021 -0.00021 2.03674 D35 -0.24008 -0.00012 0.00000 -0.00021 -0.00021 -0.24030 D36 -2.13511 -0.00057 0.00000 -0.00031 -0.00031 -2.13542 D37 -0.11386 0.00000 0.00000 0.00025 0.00025 -0.11361 D38 -1.47003 0.00118 0.00000 0.00004 0.00004 -1.46999 D39 1.93908 -0.00090 0.00000 0.00009 0.00009 1.93918 D40 -0.00437 0.00047 0.00000 0.00044 0.00044 -0.00394 D41 2.17858 -0.00218 0.00000 -0.00001 -0.00001 2.17856 D42 -1.26793 -0.00048 0.00000 0.00015 0.00015 -1.26778 D43 1.25458 0.00035 0.00000 0.00037 0.00037 1.25495 D44 -2.84566 -0.00230 0.00000 -0.00008 -0.00008 -2.84573 D45 -0.00898 -0.00060 0.00000 0.00009 0.00009 -0.00889 D46 -2.17559 0.00249 0.00000 0.00033 0.00033 -2.17526 D47 0.00736 -0.00016 0.00000 -0.00012 -0.00012 0.00724 D48 2.84404 0.00154 0.00000 0.00004 0.00004 2.84408 D49 0.11114 -0.00004 0.00000 0.00009 0.00009 0.11123 D50 -1.94545 0.00142 0.00000 0.00024 0.00024 -1.94521 D51 1.47899 -0.00023 0.00000 0.00009 0.00009 1.47908 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-2.873938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0008 ! ! R2 R(1,3) 1.0818 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3583 -DE/DX = 0.0007 ! ! R4 R(1,11) 2.2014 -DE/DX = 0.0083 ! ! R5 R(1,13) 2.3881 -DE/DX = 0.0043 ! ! R6 R(2,11) 2.3183 -DE/DX = 0.0032 ! ! R7 R(2,12) 2.2006 -DE/DX = 0.0021 ! ! R8 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4376 -DE/DX = 0.0011 ! ! R10 R(6,7) 1.09 -DE/DX = 0.0 ! ! R11 R(6,8) 1.359 -DE/DX = 0.0005 ! ! R12 R(8,9) 1.0853 -DE/DX = 0.0005 ! ! R13 R(8,10) 1.0821 -DE/DX = 0.0 ! ! R14 R(8,14) 2.1822 -DE/DX = 0.0095 ! ! R15 R(8,15) 2.3808 -DE/DX = 0.005 ! ! R16 R(9,14) 2.3121 -DE/DX = 0.0041 ! ! R17 R(11,12) 1.0823 -DE/DX = -0.0004 ! ! R18 R(11,13) 1.0829 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3584 -DE/DX = -0.0011 ! ! R20 R(14,15) 1.0833 -DE/DX = -0.0002 ! ! R21 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2776 -DE/DX = 0.0002 ! ! A2 A(2,1,4) 122.9449 -DE/DX = -0.0001 ! ! A3 A(2,1,13) 108.3982 -DE/DX = -0.0029 ! ! A4 A(3,1,4) 121.8671 -DE/DX = 0.0001 ! ! A5 A(3,1,13) 86.56 -DE/DX = 0.0005 ! ! A6 A(4,1,13) 89.0558 -DE/DX = 0.0015 ! ! A7 A(1,2,11) 70.1818 -DE/DX = 0.0026 ! ! A8 A(1,2,12) 86.2847 -DE/DX = 0.0023 ! ! A9 A(1,4,5) 120.8753 -DE/DX = -0.0003 ! ! A10 A(1,4,6) 121.3412 -DE/DX = 0.0006 ! ! A11 A(5,4,6) 117.0445 -DE/DX = -0.0003 ! ! A12 A(4,6,7) 117.066 -DE/DX = -0.0002 ! ! A13 A(4,6,8) 121.3001 -DE/DX = 0.0004 ! ! A14 A(7,6,8) 120.8767 -DE/DX = -0.0002 ! ! A15 A(6,8,9) 122.8453 -DE/DX = -0.0004 ! ! A16 A(6,8,10) 121.7894 -DE/DX = 0.0004 ! ! A17 A(6,8,15) 89.2181 -DE/DX = 0.0016 ! ! A18 A(9,8,10) 113.2664 -DE/DX = 0.0003 ! ! A19 A(9,8,15) 109.1558 -DE/DX = -0.003 ! ! A20 A(10,8,15) 86.2855 -DE/DX = 0.0005 ! ! A21 A(8,9,14) 69.4501 -DE/DX = 0.0029 ! ! A22 A(2,11,13) 113.0838 -DE/DX = -0.002 ! ! A23 A(2,11,14) 98.9451 -DE/DX = 0.0005 ! ! A24 A(12,11,13) 114.1908 -DE/DX = -0.0002 ! ! A25 A(12,11,14) 122.0813 -DE/DX = 0.0004 ! ! A26 A(13,11,14) 121.8443 -DE/DX = 0.0003 ! ! A27 A(1,13,11) 66.8944 -DE/DX = 0.0022 ! ! A28 A(9,14,11) 98.6818 -DE/DX = 0.0002 ! ! A29 A(9,14,15) 113.8112 -DE/DX = -0.0024 ! ! A30 A(9,14,16) 70.5167 -DE/DX = 0.0007 ! ! A31 A(11,14,15) 121.7348 -DE/DX = 0.0005 ! ! A32 A(11,14,16) 121.989 -DE/DX = 0.0002 ! ! A33 A(15,14,16) 114.1688 -DE/DX = -0.0003 ! ! A34 A(8,15,14) 66.2232 -DE/DX = 0.0025 ! ! D1 D(3,1,2,11) -100.4288 -DE/DX = 0.0007 ! ! D2 D(3,1,2,12) -77.4944 -DE/DX = 0.0002 ! ! D3 D(4,1,2,11) 95.0661 -DE/DX = -0.0002 ! ! D4 D(4,1,2,12) 118.0005 -DE/DX = -0.0007 ! ! D5 D(13,1,2,11) -6.1703 -DE/DX = 0.0001 ! ! D6 D(13,1,2,12) 16.7641 -DE/DX = -0.0004 ! ! D7 D(2,1,4,5) 164.0349 -DE/DX = 0.0012 ! ! D8 D(2,1,4,6) -26.1042 -DE/DX = 0.0012 ! ! D9 D(3,1,4,5) 0.8306 -DE/DX = 0.0002 ! ! D10 D(3,1,4,6) 170.6915 -DE/DX = 0.0002 ! ! D11 D(13,1,4,5) -84.5287 -DE/DX = -0.0013 ! ! D12 D(13,1,4,6) 85.3322 -DE/DX = -0.0013 ! ! D13 D(2,1,13,11) 13.6132 -DE/DX = 0.0001 ! ! D14 D(3,1,13,11) 127.0184 -DE/DX = 0.0002 ! ! D15 D(4,1,13,11) -110.9784 -DE/DX = 0.0002 ! ! D16 D(1,2,11,13) 14.1526 -DE/DX = 0.0001 ! ! D17 D(1,2,11,14) -116.2143 -DE/DX = 0.0005 ! ! D18 D(1,4,6,7) -170.2496 -DE/DX = 0.0001 ! ! D19 D(1,4,6,8) -0.1354 -DE/DX = 0.0002 ! ! D20 D(5,4,6,7) -0.0166 -DE/DX = 0.0001 ! ! D21 D(5,4,6,8) 170.0976 -DE/DX = 0.0001 ! ! D22 D(4,6,8,9) 26.5982 -DE/DX = -0.0012 ! ! D23 D(4,6,8,10) -170.9894 -DE/DX = -0.0002 ! ! D24 D(4,6,8,15) -85.8473 -DE/DX = 0.0015 ! ! D25 D(7,6,8,9) -163.6626 -DE/DX = -0.0012 ! ! D26 D(7,6,8,10) -1.2502 -DE/DX = -0.0001 ! ! D27 D(7,6,8,15) 83.892 -DE/DX = 0.0015 ! ! D28 D(6,8,9,14) -95.9352 -DE/DX = 0.0003 ! ! D29 D(10,8,9,14) 100.2994 -DE/DX = -0.0007 ! ! D30 D(15,8,9,14) 6.015 -DE/DX = -0.0001 ! ! D31 D(6,8,15,14) 111.4849 -DE/DX = -0.0005 ! ! D32 D(9,8,15,14) -13.2289 -DE/DX = -0.0001 ! ! D33 D(10,8,15,14) -126.5878 -DE/DX = -0.0003 ! ! D34 D(8,9,14,11) 116.7084 -DE/DX = -0.0007 ! ! D35 D(8,9,14,15) -13.7557 -DE/DX = -0.0001 ! ! D36 D(8,9,14,16) -122.3326 -DE/DX = -0.0006 ! ! D37 D(2,11,13,1) -6.5236 -DE/DX = 0.0 ! ! D38 D(12,11,13,1) -84.2265 -DE/DX = 0.0012 ! ! D39 D(14,11,13,1) 111.1014 -DE/DX = -0.0009 ! ! D40 D(2,11,14,9) -0.2506 -DE/DX = 0.0005 ! ! D41 D(2,11,14,15) 124.8233 -DE/DX = -0.0022 ! ! D42 D(2,11,14,16) -72.6469 -DE/DX = -0.0005 ! ! D43 D(12,11,14,9) 71.8819 -DE/DX = 0.0003 ! ! D44 D(12,11,14,15) -163.0442 -DE/DX = -0.0023 ! ! D45 D(12,11,14,16) -0.5144 -DE/DX = -0.0006 ! ! D46 D(13,11,14,9) -124.6523 -DE/DX = 0.0025 ! ! D47 D(13,11,14,15) 0.4216 -DE/DX = -0.0002 ! ! D48 D(13,11,14,16) 162.9514 -DE/DX = 0.0015 ! ! D49 D(9,14,15,8) 6.3679 -DE/DX = 0.0 ! ! D50 D(11,14,15,8) -111.4659 -DE/DX = 0.0014 ! ! D51 D(16,14,15,8) 84.7398 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RPM6|ZDO|C6H10|BT1215|01-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.3142719425,0.7928521944,0.0189852962|H,1.8329 937802,-0.1093079038,0.3256817916|H,1.9752978359,1.6359234318,-0.13141 14024|C,-0.0302195949,0.947483743,0.1347736803|H,-0.4878583851,1.93451 66852,0.0654625003|C,-0.9158144182,-0.1850163972,0.1359944579|H,-1.984 1060786,0.0206643936,0.0678264201|C,-0.4408101137,-1.4528219598,0.0185 695721|H,0.5588830714,-1.7380867041,0.3301878131|H,-1.1011507248,-2.29 79451484,-0.1253678471|C,1.357862729,-0.2079565943,-1.9412749491|H,2.4 232837669,-0.3157063459,-1.7842467187|H,1.0649198757,0.7486178804,-2.3 556865394|C,0.5161081611,-1.274126872,-1.9344593327|H,-0.4825921408,-1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 23:25:40 2018.