Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\products_minopt_ ex1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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 0.08901 1.40846 0.32671 H 0.10146 2.47403 0.03155 H 0.17578 1.3958 1.43409 C 0.09146 -1.40832 0.32665 H 0.17819 -1.39553 1.43403 H 0.10578 -2.47385 0.03145 C 1.25795 0.67002 -0.25683 H 2.06727 1.26826 -0.65955 C 1.25912 -0.66782 -0.25685 H 2.06948 -1.26463 -0.6596 C -1.24695 -0.77155 -0.09244 H -1.50348 -1.12788 -1.10923 H -2.04778 -1.14524 0.57185 C -1.2483 0.76937 -0.09237 H -2.04976 1.1416 0.572 H -1.50552 1.12535 -1.10912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1058 estimate D2E/DX2 ! ! R2 R(1,3) 1.1108 estimate D2E/DX2 ! ! R3 R(1,7) 1.5007 estimate D2E/DX2 ! ! R4 R(1,14) 1.5403 estimate D2E/DX2 ! ! R5 R(4,5) 1.1108 estimate D2E/DX2 ! ! R6 R(4,6) 1.1058 estimate D2E/DX2 ! ! R7 R(4,9) 1.5007 estimate D2E/DX2 ! ! R8 R(4,11) 1.5403 estimate D2E/DX2 ! ! R9 R(7,8) 1.084 estimate D2E/DX2 ! ! R10 R(7,9) 1.3378 estimate D2E/DX2 ! ! R11 R(9,10) 1.084 estimate D2E/DX2 ! ! R12 R(11,12) 1.1075 estimate D2E/DX2 ! ! R13 R(11,13) 1.1056 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1056 estimate D2E/DX2 ! ! R16 R(14,16) 1.1075 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0341 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.1984 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.6933 estimate D2E/DX2 ! ! A4 A(3,1,7) 108.7334 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.5311 estimate D2E/DX2 ! ! A6 A(7,1,14) 111.4885 estimate D2E/DX2 ! ! A7 A(5,4,6) 106.0342 estimate D2E/DX2 ! ! A8 A(5,4,9) 108.7337 estimate D2E/DX2 ! ! A9 A(5,4,11) 109.5313 estimate D2E/DX2 ! ! A10 A(6,4,9) 111.1985 estimate D2E/DX2 ! ! A11 A(6,4,11) 109.6934 estimate D2E/DX2 ! ! A12 A(9,4,11) 111.4878 estimate D2E/DX2 ! ! A13 A(1,7,8) 117.0288 estimate D2E/DX2 ! ! A14 A(1,7,9) 119.5207 estimate D2E/DX2 ! ! A15 A(8,7,9) 123.4505 estimate D2E/DX2 ! ! A16 A(4,9,7) 119.5205 estimate D2E/DX2 ! ! A17 A(4,9,10) 117.0289 estimate D2E/DX2 ! ! A18 A(7,9,10) 123.4506 estimate D2E/DX2 ! ! A19 A(4,11,12) 108.545 estimate D2E/DX2 ! ! A20 A(4,11,13) 109.0388 estimate D2E/DX2 ! ! A21 A(4,11,14) 114.4666 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9679 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7581 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7154 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.4669 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.0387 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.5451 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7154 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.758 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9679 estimate D2E/DX2 ! ! D1 D(2,1,7,8) 14.5915 estimate D2E/DX2 ! ! D2 D(2,1,7,9) -165.5017 estimate D2E/DX2 ! ! D3 D(3,1,7,8) -101.7908 estimate D2E/DX2 ! ! D4 D(3,1,7,9) 78.116 estimate D2E/DX2 ! ! D5 D(14,1,7,8) 137.3519 estimate D2E/DX2 ! ! D6 D(14,1,7,9) -42.7412 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 164.0711 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -72.6236 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 42.3829 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -79.9369 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 43.3684 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 158.3749 estimate D2E/DX2 ! ! D13 D(7,1,14,11) 40.4528 estimate D2E/DX2 ! ! D14 D(7,1,14,15) 163.7581 estimate D2E/DX2 ! ! D15 D(7,1,14,16) -81.2354 estimate D2E/DX2 ! ! D16 D(5,4,9,7) -78.1152 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 101.792 estimate D2E/DX2 ! ! D18 D(6,4,9,7) 165.5022 estimate D2E/DX2 ! ! D19 D(6,4,9,10) -14.5906 estimate D2E/DX2 ! ! D20 D(11,4,9,7) 42.742 estimate D2E/DX2 ! ! D21 D(11,4,9,10) -137.3508 estimate D2E/DX2 ! ! D22 D(5,4,11,12) -158.3793 estimate D2E/DX2 ! ! D23 D(5,4,11,13) -43.3726 estimate D2E/DX2 ! ! D24 D(5,4,11,14) 79.9327 estimate D2E/DX2 ! ! D25 D(6,4,11,12) -42.3871 estimate D2E/DX2 ! ! D26 D(6,4,11,13) 72.6196 estimate D2E/DX2 ! ! D27 D(6,4,11,14) -164.0751 estimate D2E/DX2 ! ! D28 D(9,4,11,12) 81.231 estimate D2E/DX2 ! ! D29 D(9,4,11,13) -163.7624 estimate D2E/DX2 ! ! D30 D(9,4,11,14) -40.4571 estimate D2E/DX2 ! ! D31 D(1,7,9,4) 0.0004 estimate D2E/DX2 ! ! D32 D(1,7,9,10) -179.9005 estimate D2E/DX2 ! ! D33 D(8,7,9,4) 179.901 estimate D2E/DX2 ! ! D34 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D35 D(4,11,14,1) 0.0029 estimate D2E/DX2 ! ! D36 D(4,11,14,15) -122.9376 estimate D2E/DX2 ! ! D37 D(4,11,14,16) 121.5744 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -121.5684 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.4911 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0031 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 122.9435 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.003 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.485 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089008 1.408463 0.326709 2 1 0 0.101461 2.474026 0.031545 3 1 0 0.175779 1.395796 1.434085 4 6 0 0.091464 -1.408318 0.326648 5 1 0 0.178192 -1.395530 1.434026 6 1 0 0.105782 -2.473849 0.031454 7 6 0 1.257948 0.670023 -0.256829 8 1 0 2.067270 1.268263 -0.659553 9 6 0 1.259117 -0.667817 -0.256855 10 1 0 2.069483 -1.264627 -0.659601 11 6 0 -1.246949 -0.771548 -0.092441 12 1 0 -1.503480 -1.127882 -1.109233 13 1 0 -2.047785 -1.145243 0.571850 14 6 0 -1.248303 0.769374 -0.092371 15 1 0 -2.049760 1.141599 0.571997 16 1 0 -1.505515 1.125348 -1.109115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105758 0.000000 3 H 1.110843 1.770656 0.000000 4 C 2.816782 3.893556 3.016054 0.000000 5 H 3.016037 4.116588 2.791327 1.110843 0.000000 6 H 3.893559 4.947876 4.116603 1.105758 1.770656 7 C 1.500744 2.162186 2.134720 2.453698 2.879475 8 H 2.214924 2.407464 2.824416 3.469941 3.879108 9 C 2.453700 3.360732 2.879479 1.500744 2.134723 10 H 3.469942 4.281158 3.879109 2.214925 2.824427 11 C 2.590930 3.516722 3.008624 1.540280 2.179561 12 H 3.321294 4.104990 3.956934 2.164311 3.060690 13 H 3.338771 4.243853 3.484905 2.169266 2.400202 14 C 1.540280 2.177856 2.179560 2.590925 3.008585 15 H 2.169265 2.587508 2.400174 3.338729 3.484808 16 H 2.164313 2.387972 3.060680 3.321329 3.956926 6 7 8 9 10 6 H 0.000000 7 C 3.360733 0.000000 8 H 4.281159 1.084010 0.000000 9 C 2.162187 1.337841 2.136278 0.000000 10 H 2.407466 2.136278 2.532891 1.084010 0.000000 11 C 2.177857 2.894764 3.932746 2.513595 3.400517 12 H 2.387994 3.403607 4.323653 2.927482 3.603739 13 H 2.587484 3.861317 4.926970 3.442425 4.299141 14 C 3.516727 2.513606 3.400531 2.894777 3.932761 15 H 4.243820 3.442422 4.299150 3.861302 4.926958 16 H 4.105045 2.927532 3.603793 3.403672 4.323732 11 12 13 14 15 11 C 0.000000 12 H 1.107540 0.000000 13 H 1.105562 1.767090 0.000000 14 C 1.540922 2.167649 2.178558 0.000000 15 H 2.178558 2.876716 2.286843 1.105563 0.000000 16 H 2.167648 2.253231 2.876679 1.107540 1.767089 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 -1.408388 0.094226 0.328029 2 1 0 -2.473929 0.127695 0.034428 3 1 0 -1.395674 0.105549 1.438742 4 6 0 1.408394 0.094058 0.328043 5 1 0 1.395653 0.105364 1.438755 6 1 0 2.473947 0.127407 0.034469 7 6 0 -0.668842 1.299423 -0.174768 8 1 0 -1.266316 2.134791 -0.521557 9 6 0 0.668999 1.299346 -0.174757 10 1 0 1.266574 2.134645 -0.521537 11 6 0 0.770392 -1.212196 -0.180988 12 1 0 1.126518 -1.399385 -1.212870 13 1 0 1.143321 -2.056660 0.427347 14 6 0 -0.770531 -1.212118 -0.180959 15 1 0 -1.143522 -2.056512 0.427435 16 1 0 -1.126713 -1.399327 -1.212818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180303 4.6022743 2.5925441 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 146.5403307235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.176016030713E-02 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07527 -0.94688 -0.94492 -0.79668 -0.75809 Alpha occ. eigenvalues -- -0.62605 -0.61644 -0.59263 -0.51303 -0.49767 Alpha occ. eigenvalues -- -0.49602 -0.47186 -0.46983 -0.42048 -0.41649 Alpha occ. eigenvalues -- -0.39561 -0.34826 Alpha virt. eigenvalues -- 0.05442 0.14747 0.15685 0.17041 0.17129 Alpha virt. eigenvalues -- 0.18697 0.20208 0.21175 0.21362 0.22907 Alpha virt. eigenvalues -- 0.23263 0.23272 0.23826 0.24070 0.24071 Alpha virt. eigenvalues -- 0.24220 0.24740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254938 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871414 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859085 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254938 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859084 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871414 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865402 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156267 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871630 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.877750 0.000000 0.000000 0.000000 14 C 0.000000 4.243516 0.000000 0.000000 15 H 0.000000 0.000000 0.877750 0.000000 16 H 0.000000 0.000000 0.000000 0.871630 Mulliken charges: 1 1 C -0.254938 2 H 0.128586 3 H 0.140915 4 C -0.254938 5 H 0.140916 6 H 0.128586 7 C -0.156266 8 H 0.134598 9 C -0.156267 10 H 0.134598 11 C -0.243515 12 H 0.128370 13 H 0.122250 14 C -0.243516 15 H 0.122250 16 H 0.128370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014564 4 C 0.014564 7 C -0.021668 9 C -0.021669 11 C 0.007105 14 C 0.007104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4686 Z= 0.2176 Tot= 0.5167 N-N= 1.465403307235D+02 E-N=-2.511457892226D+02 KE=-2.116593585789D+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 -0.000017640 0.000162534 -0.000257866 2 1 -0.000004277 0.000001798 -0.000067187 3 1 0.000000653 0.000061760 -0.000021174 4 6 -0.000017361 -0.000162558 -0.000257874 5 1 0.000000761 -0.000061756 -0.000021173 6 1 -0.000004272 -0.000001801 -0.000067183 7 6 0.000065751 -0.000003145 0.000150606 8 1 0.000021684 -0.000004841 0.000036382 9 6 0.000065740 0.000003256 0.000150590 10 1 0.000021674 0.000004877 0.000036380 11 6 -0.000045317 0.000003004 0.000116797 12 1 -0.000029886 0.000003166 0.000015167 13 1 0.000008835 0.000003038 0.000027283 14 6 -0.000045305 -0.000003092 0.000116797 15 1 0.000008840 -0.000003023 0.000027284 16 1 -0.000029880 -0.000003220 0.000015170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257874 RMS 0.000078666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161342 RMS 0.000057106 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00712 0.01305 0.01384 0.01880 Eigenvalues --- 0.02788 0.02931 0.03640 0.04452 0.04736 Eigenvalues --- 0.05090 0.05791 0.05806 0.07851 0.08590 Eigenvalues --- 0.08595 0.09242 0.09263 0.09983 0.11766 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27077 0.27161 0.28480 0.30454 Eigenvalues --- 0.31877 0.32511 0.32511 0.32862 0.32862 Eigenvalues --- 0.33053 0.33053 0.33074 0.33074 0.35514 Eigenvalues --- 0.35514 0.55100 RFO step: Lambda=-1.65976136D-05 EMin= 2.82939716D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572235 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08958 0.00002 0.00000 0.00006 0.00006 2.08964 R2 2.09919 -0.00002 0.00000 -0.00007 -0.00007 2.09912 R3 2.83599 0.00005 0.00000 0.00018 0.00018 2.83618 R4 2.91071 0.00006 0.00000 0.00019 0.00019 2.91090 R5 2.09919 -0.00002 0.00000 -0.00007 -0.00007 2.09912 R6 2.08958 0.00002 0.00000 0.00006 0.00006 2.08964 R7 2.83600 0.00005 0.00000 0.00018 0.00018 2.83618 R8 2.91071 0.00006 0.00000 0.00019 0.00019 2.91090 R9 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R10 2.52815 0.00011 0.00000 0.00021 0.00021 2.52836 R11 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R12 2.09295 -0.00001 0.00000 -0.00002 -0.00002 2.09292 R13 2.08921 0.00001 0.00000 0.00003 0.00003 2.08924 R14 2.91192 0.00010 0.00000 0.00031 0.00031 2.91223 R15 2.08921 0.00001 0.00000 0.00003 0.00003 2.08924 R16 2.09295 -0.00001 0.00000 -0.00002 -0.00002 2.09292 A1 1.85064 0.00001 0.00000 -0.00038 -0.00039 1.85026 A2 1.94078 0.00002 0.00000 -0.00043 -0.00042 1.94036 A3 1.91451 0.00003 0.00000 -0.00023 -0.00023 1.91428 A4 1.89776 -0.00006 0.00000 -0.00052 -0.00052 1.89724 A5 1.91168 -0.00006 0.00000 -0.00073 -0.00073 1.91095 A6 1.94584 0.00006 0.00000 0.00214 0.00213 1.94797 A7 1.85065 0.00001 0.00000 -0.00038 -0.00039 1.85026 A8 1.89776 -0.00006 0.00000 -0.00052 -0.00052 1.89725 A9 1.91168 -0.00006 0.00000 -0.00073 -0.00073 1.91095 A10 1.94078 0.00002 0.00000 -0.00043 -0.00042 1.94036 A11 1.91451 0.00003 0.00000 -0.00023 -0.00023 1.91428 A12 1.94583 0.00006 0.00000 0.00214 0.00213 1.94796 A13 2.04254 -0.00001 0.00000 -0.00106 -0.00106 2.04148 A14 2.08603 0.00003 0.00000 0.00221 0.00219 2.08822 A15 2.15462 -0.00002 0.00000 -0.00114 -0.00113 2.15349 A16 2.08603 0.00003 0.00000 0.00221 0.00219 2.08822 A17 2.04254 -0.00001 0.00000 -0.00106 -0.00106 2.04148 A18 2.15462 -0.00002 0.00000 -0.00114 -0.00113 2.15349 A19 1.89447 0.00002 0.00000 -0.00021 -0.00021 1.89426 A20 1.90309 -0.00003 0.00000 -0.00063 -0.00062 1.90246 A21 1.99782 0.00003 0.00000 0.00204 0.00202 1.99984 A22 1.84949 0.00000 0.00000 -0.00039 -0.00039 1.84909 A23 1.89819 -0.00008 0.00000 -0.00064 -0.00063 1.89755 A24 1.91490 0.00005 0.00000 -0.00035 -0.00034 1.91455 A25 1.99782 0.00003 0.00000 0.00204 0.00202 1.99985 A26 1.90308 -0.00003 0.00000 -0.00063 -0.00062 1.90246 A27 1.89447 0.00002 0.00000 -0.00021 -0.00021 1.89426 A28 1.91490 0.00005 0.00000 -0.00035 -0.00034 1.91455 A29 1.89818 -0.00008 0.00000 -0.00064 -0.00063 1.89755 A30 1.84949 0.00000 0.00000 -0.00039 -0.00039 1.84909 D1 0.25467 0.00001 0.00000 0.00573 0.00573 0.26040 D2 -2.88855 0.00007 0.00000 0.00778 0.00779 -2.88076 D3 -1.77659 0.00003 0.00000 0.00675 0.00675 -1.76984 D4 1.36338 0.00008 0.00000 0.00881 0.00881 1.37219 D5 2.39724 0.00010 0.00000 0.00665 0.00666 2.40390 D6 -0.74598 0.00016 0.00000 0.00871 0.00871 -0.73726 D7 2.86358 -0.00007 0.00000 -0.00754 -0.00754 2.85604 D8 -1.26752 0.00000 0.00000 -0.00703 -0.00703 -1.27455 D9 0.73972 0.00000 0.00000 -0.00794 -0.00794 0.73178 D10 -1.39516 -0.00008 0.00000 -0.00855 -0.00855 -1.40371 D11 0.75692 -0.00001 0.00000 -0.00804 -0.00804 0.74888 D12 2.76416 -0.00001 0.00000 -0.00895 -0.00895 2.75521 D13 0.70603 -0.00015 0.00000 -0.00831 -0.00831 0.69772 D14 2.85812 -0.00008 0.00000 -0.00780 -0.00780 2.85032 D15 -1.41782 -0.00009 0.00000 -0.00871 -0.00871 -1.42654 D16 -1.36337 -0.00008 0.00000 -0.00881 -0.00881 -1.37217 D17 1.77661 -0.00003 0.00000 -0.00675 -0.00675 1.76986 D18 2.88856 -0.00007 0.00000 -0.00778 -0.00779 2.88077 D19 -0.25465 -0.00001 0.00000 -0.00573 -0.00573 -0.26038 D20 0.74599 -0.00016 0.00000 -0.00871 -0.00871 0.73728 D21 -2.39722 -0.00010 0.00000 -0.00665 -0.00666 -2.40388 D22 -2.76424 0.00001 0.00000 0.00895 0.00895 -2.75529 D23 -0.75700 0.00001 0.00000 0.00804 0.00804 -0.74896 D24 1.39509 0.00008 0.00000 0.00855 0.00855 1.40364 D25 -0.73979 0.00000 0.00000 0.00794 0.00794 -0.73186 D26 1.26745 0.00000 0.00000 0.00703 0.00703 1.27448 D27 -2.86365 0.00007 0.00000 0.00754 0.00754 -2.85611 D28 1.41775 0.00009 0.00000 0.00871 0.00871 1.42646 D29 -2.85819 0.00008 0.00000 0.00780 0.00780 -2.85039 D30 -0.70611 0.00015 0.00000 0.00831 0.00831 -0.69780 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D32 -3.13986 -0.00006 0.00000 -0.00219 -0.00220 3.14113 D33 3.13986 0.00006 0.00000 0.00219 0.00220 -3.14113 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D36 -2.14567 -0.00002 0.00000 -0.00037 -0.00037 -2.14604 D37 2.12187 -0.00001 0.00000 0.00064 0.00064 2.12251 D38 -2.12177 0.00001 0.00000 -0.00064 -0.00064 -2.12240 D39 2.01570 -0.00001 0.00000 -0.00101 -0.00101 2.01469 D40 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D41 2.14577 0.00002 0.00000 0.00038 0.00038 2.14614 D42 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D43 -2.01559 0.00001 0.00000 0.00101 0.00101 -2.01458 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.021656 0.001800 NO RMS Displacement 0.005720 0.001200 NO Predicted change in Energy=-8.370445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088822 1.411422 0.323278 2 1 0 0.101067 2.474851 0.020393 3 1 0 0.174732 1.407254 1.430750 4 6 0 0.091282 -1.411278 0.323217 5 1 0 0.177165 -1.406990 1.430691 6 1 0 0.105389 -2.474674 0.020302 7 6 0 1.259613 0.670079 -0.253070 8 1 0 2.070893 1.267298 -0.653361 9 6 0 1.260783 -0.667871 -0.253095 10 1 0 2.073105 -1.263656 -0.653408 11 6 0 -1.247419 -0.771631 -0.090916 12 1 0 -1.508145 -1.127300 -1.106858 13 1 0 -2.046325 -1.144974 0.575916 14 6 0 -1.248773 0.769456 -0.090845 15 1 0 -2.048299 1.141332 0.576064 16 1 0 -1.510179 1.124759 -1.106740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105789 0.000000 3 H 1.110807 1.770395 0.000000 4 C 2.822701 3.897922 3.029475 0.000000 5 H 3.029458 4.130789 2.814245 1.110807 0.000000 6 H 3.897925 4.949527 4.130804 1.105789 1.770395 7 C 1.500840 2.161993 2.134396 2.455433 2.884607 8 H 2.214318 2.406729 2.821088 3.470926 3.883464 9 C 2.455435 3.361017 2.884612 1.500840 2.134399 10 H 3.470928 4.280114 3.883465 2.214319 2.821099 11 C 2.592840 3.517165 3.014220 1.540382 2.179084 12 H 3.322755 4.103139 3.961754 2.164238 3.059028 13 H 3.340335 4.245354 3.489656 2.168903 2.396498 14 C 1.540382 2.177800 2.179083 2.592836 3.014181 15 H 2.168901 2.589752 2.396470 3.340293 3.489559 16 H 2.164239 2.385224 3.059017 3.322790 3.961747 6 7 8 9 10 6 H 0.000000 7 C 3.361018 0.000000 8 H 4.280115 1.084010 0.000000 9 C 2.161994 1.337951 2.135737 0.000000 10 H 2.406731 2.135737 2.530955 1.084010 0.000000 11 C 2.177801 2.896556 3.935070 2.515581 3.403582 12 H 2.385246 3.408814 4.330043 2.933759 3.612417 13 H 2.589727 3.861459 4.927643 3.442651 4.300584 14 C 3.517171 2.515591 3.403595 2.896568 3.935086 15 H 4.245321 3.442648 4.300593 3.861443 4.927630 16 H 4.103194 2.933809 3.612472 3.408879 4.330122 11 12 13 14 15 11 C 0.000000 12 H 1.107528 0.000000 13 H 1.105577 1.766828 0.000000 14 C 1.541088 2.167312 2.178463 0.000000 15 H 2.178463 2.875881 2.286307 1.105577 0.000000 16 H 2.167311 2.252060 2.875843 1.107527 1.766828 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 -1.411347 0.094349 0.324098 2 1 0 -2.474755 0.127879 0.022752 3 1 0 -1.407133 0.105739 1.434839 4 6 0 1.411353 0.094190 0.324112 5 1 0 1.407112 0.105562 1.434853 6 1 0 2.474772 0.127608 0.022793 7 6 0 -0.668902 1.300491 -0.172403 8 1 0 -1.265355 2.137359 -0.517328 9 6 0 0.669049 1.300419 -0.172392 10 1 0 1.265600 2.137222 -0.517307 11 6 0 0.770478 -1.213107 -0.178906 12 1 0 1.125936 -1.405395 -1.210067 13 1 0 1.143060 -2.055309 0.432797 14 6 0 -0.770609 -1.213034 -0.178877 15 1 0 -1.143247 -2.055168 0.432885 16 1 0 -1.126123 -1.405345 -1.210013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6124250 4.6010443 2.5867742 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 146.5001355161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\products_minopt_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000199 0.000000 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177211711326E-02 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 0.9999 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 0.000035083 -0.000184466 -0.000113221 2 1 -0.000004597 -0.000011902 -0.000096420 3 1 0.000038198 0.000038619 0.000023354 4 6 0.000034755 0.000184537 -0.000113214 5 1 0.000038265 -0.000038546 0.000023353 6 1 -0.000004618 0.000011895 -0.000096416 7 6 -0.000267044 -0.000196565 0.000008248 8 1 0.000101295 0.000031926 0.000097768 9 6 -0.000267388 0.000196094 0.000008245 10 1 0.000101348 -0.000031752 0.000097762 11 6 0.000111435 0.000086080 0.000051195 12 1 -0.000009877 0.000001168 -0.000014565 13 1 -0.000004297 0.000019916 0.000043642 14 6 0.000111583 -0.000085891 0.000051192 15 1 -0.000004254 -0.000019931 0.000043643 16 1 -0.000009887 -0.000001182 -0.000014566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267388 RMS 0.000095081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260751 RMS 0.000058299 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.20D-05 DEPred=-8.37D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 5.0454D-01 1.3107D-01 Trust test= 1.43D+00 RLast= 4.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00282 0.00297 0.01303 0.01538 0.01879 Eigenvalues --- 0.02785 0.02978 0.03625 0.04666 0.04734 Eigenvalues --- 0.05077 0.05724 0.05801 0.07872 0.08611 Eigenvalues --- 0.08615 0.09279 0.09281 0.09993 0.11783 Eigenvalues --- 0.12516 0.16000 0.16001 0.19540 0.20620 Eigenvalues --- 0.21878 0.27089 0.27543 0.28565 0.30477 Eigenvalues --- 0.32493 0.32511 0.32854 0.32862 0.33049 Eigenvalues --- 0.33053 0.33068 0.33074 0.34265 0.35514 Eigenvalues --- 0.35728 0.56870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.22613259D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80248 -0.80248 Iteration 1 RMS(Cart)= 0.00826100 RMS(Int)= 0.00003457 Iteration 2 RMS(Cart)= 0.00004219 RMS(Int)= 0.00001160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08964 0.00001 0.00005 0.00007 0.00011 2.08975 R2 2.09912 0.00003 -0.00005 0.00016 0.00011 2.09923 R3 2.83618 -0.00022 0.00015 -0.00129 -0.00114 2.83503 R4 2.91090 -0.00013 0.00015 -0.00086 -0.00071 2.91019 R5 2.09912 0.00003 -0.00005 0.00016 0.00011 2.09923 R6 2.08964 0.00001 0.00005 0.00007 0.00011 2.08975 R7 2.83618 -0.00022 0.00015 -0.00129 -0.00114 2.83503 R8 2.91090 -0.00013 0.00015 -0.00086 -0.00071 2.91019 R9 2.04848 0.00006 0.00000 0.00029 0.00029 2.04877 R10 2.52836 -0.00026 0.00017 -0.00090 -0.00073 2.52763 R11 2.04848 0.00006 0.00000 0.00029 0.00029 2.04877 R12 2.09292 0.00002 -0.00002 0.00009 0.00007 2.09299 R13 2.08924 0.00002 0.00002 0.00012 0.00014 2.08938 R14 2.91223 -0.00017 0.00025 -0.00110 -0.00085 2.91139 R15 2.08924 0.00002 0.00002 0.00012 0.00014 2.08938 R16 2.09292 0.00002 -0.00002 0.00009 0.00007 2.09299 A1 1.85026 0.00002 -0.00031 0.00029 -0.00002 1.85024 A2 1.94036 -0.00002 -0.00034 -0.00108 -0.00141 1.93895 A3 1.91428 -0.00001 -0.00018 -0.00072 -0.00089 1.91339 A4 1.89724 -0.00004 -0.00041 -0.00017 -0.00058 1.89666 A5 1.91095 0.00000 -0.00059 0.00045 -0.00013 1.91082 A6 1.94797 0.00005 0.00171 0.00120 0.00288 1.95085 A7 1.85026 0.00002 -0.00031 0.00029 -0.00002 1.85024 A8 1.89725 -0.00004 -0.00041 -0.00017 -0.00058 1.89667 A9 1.91095 0.00000 -0.00059 0.00045 -0.00013 1.91082 A10 1.94036 -0.00002 -0.00034 -0.00108 -0.00141 1.93895 A11 1.91428 -0.00001 -0.00018 -0.00072 -0.00089 1.91340 A12 1.94796 0.00005 0.00171 0.00120 0.00288 1.95084 A13 2.04148 -0.00001 -0.00085 -0.00047 -0.00130 2.04017 A14 2.08822 0.00001 0.00176 0.00092 0.00264 2.09085 A15 2.15349 0.00000 -0.00091 -0.00044 -0.00134 2.15215 A16 2.08822 0.00001 0.00176 0.00092 0.00263 2.09085 A17 2.04148 -0.00001 -0.00085 -0.00047 -0.00130 2.04018 A18 2.15349 0.00000 -0.00091 -0.00044 -0.00134 2.15215 A19 1.89426 0.00002 -0.00016 0.00010 -0.00006 1.89421 A20 1.90246 0.00000 -0.00050 -0.00036 -0.00085 1.90161 A21 1.99984 -0.00003 0.00162 0.00079 0.00237 2.00221 A22 1.84909 0.00001 -0.00032 0.00022 -0.00011 1.84899 A23 1.89755 -0.00002 -0.00051 -0.00017 -0.00067 1.89688 A24 1.91455 0.00002 -0.00027 -0.00059 -0.00086 1.91370 A25 1.99985 -0.00003 0.00162 0.00079 0.00237 2.00222 A26 1.90246 0.00000 -0.00050 -0.00036 -0.00085 1.90161 A27 1.89426 0.00002 -0.00016 0.00010 -0.00006 1.89421 A28 1.91455 0.00002 -0.00027 -0.00059 -0.00086 1.91370 A29 1.89755 -0.00002 -0.00051 -0.00017 -0.00067 1.89688 A30 1.84909 0.00001 -0.00032 0.00022 -0.00011 1.84899 D1 0.26040 0.00006 0.00460 0.01036 0.01496 0.27536 D2 -2.88076 0.00002 0.00625 0.00482 0.01108 -2.86969 D3 -1.76984 0.00007 0.00542 0.01072 0.01613 -1.75370 D4 1.37219 0.00003 0.00707 0.00518 0.01225 1.38444 D5 2.40390 0.00007 0.00534 0.00951 0.01486 2.41876 D6 -0.73726 0.00003 0.00699 0.00398 0.01098 -0.72628 D7 2.85604 -0.00004 -0.00605 -0.00487 -0.01092 2.84512 D8 -1.27455 -0.00003 -0.00564 -0.00537 -0.01101 -1.28556 D9 0.73178 -0.00001 -0.00637 -0.00525 -0.01162 0.72017 D10 -1.40371 -0.00002 -0.00686 -0.00467 -0.01153 -1.41524 D11 0.74888 -0.00002 -0.00645 -0.00517 -0.01162 0.73726 D12 2.75521 0.00001 -0.00718 -0.00505 -0.01222 2.74299 D13 0.69772 -0.00005 -0.00667 -0.00381 -0.01049 0.68723 D14 2.85032 -0.00004 -0.00626 -0.00431 -0.01058 2.83974 D15 -1.42654 -0.00002 -0.00699 -0.00419 -0.01118 -1.43772 D16 -1.37217 -0.00003 -0.00707 -0.00518 -0.01225 -1.38442 D17 1.76986 -0.00007 -0.00542 -0.01072 -0.01613 1.75373 D18 2.88077 -0.00002 -0.00625 -0.00482 -0.01108 2.86970 D19 -0.26038 -0.00006 -0.00460 -0.01036 -0.01496 -0.27534 D20 0.73728 -0.00003 -0.00699 -0.00398 -0.01098 0.72630 D21 -2.40388 -0.00007 -0.00534 -0.00951 -0.01486 -2.41874 D22 -2.75529 -0.00001 0.00718 0.00505 0.01222 -2.74307 D23 -0.74896 0.00002 0.00645 0.00516 0.01162 -0.73734 D24 1.40364 0.00002 0.00686 0.00466 0.01153 1.41516 D25 -0.73186 0.00001 0.00637 0.00525 0.01162 -0.72024 D26 1.27448 0.00003 0.00564 0.00537 0.01101 1.28549 D27 -2.85611 0.00004 0.00605 0.00487 0.01092 -2.84519 D28 1.42646 0.00002 0.00699 0.00419 0.01118 1.43764 D29 -2.85039 0.00004 0.00626 0.00431 0.01058 -2.83982 D30 -0.69780 0.00005 0.00667 0.00381 0.01048 -0.68731 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D32 3.14113 0.00004 -0.00176 0.00591 0.00414 -3.13791 D33 -3.14113 -0.00004 0.00176 -0.00591 -0.00414 3.13792 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D36 -2.14604 0.00000 -0.00030 0.00037 0.00007 -2.14597 D37 2.12251 -0.00001 0.00051 0.00053 0.00104 2.12355 D38 -2.12240 0.00001 -0.00051 -0.00053 -0.00104 -2.12344 D39 2.01469 0.00001 -0.00081 -0.00016 -0.00096 2.01373 D40 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D41 2.14614 0.00000 0.00030 -0.00037 -0.00007 2.14607 D42 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D43 -2.01458 -0.00001 0.00081 0.00016 0.00097 -2.01361 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.031083 0.001800 NO RMS Displacement 0.008256 0.001200 NO Predicted change in Energy=-7.394814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088356 1.414362 0.318042 2 1 0 0.100235 2.474599 0.003944 3 1 0 0.174398 1.421923 1.425544 4 6 0 0.090822 -1.414218 0.317982 5 1 0 0.176857 -1.421657 1.425485 6 1 0 0.104557 -2.474424 0.003855 7 6 0 1.260600 0.669886 -0.249676 8 1 0 2.076905 1.265984 -0.641755 9 6 0 1.261769 -0.667677 -0.249701 10 1 0 2.079114 -1.262333 -0.641802 11 6 0 -1.248173 -0.771408 -0.088846 12 1 0 -1.515150 -1.126388 -1.103446 13 1 0 -2.043949 -1.143883 0.582321 14 6 0 -1.249527 0.769232 -0.088774 15 1 0 -2.045920 1.140244 0.582472 16 1 0 -1.517184 1.123835 -1.103326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105849 0.000000 3 H 1.110865 1.770473 0.000000 4 C 2.828581 3.901488 3.045878 0.000000 5 H 3.045861 4.148188 2.843581 1.110865 0.000000 6 H 3.901491 4.949025 4.148204 1.105849 1.770474 7 C 1.500235 2.160500 2.133485 2.456442 2.890539 8 H 2.213041 2.405183 2.813819 3.471181 3.886783 9 C 2.456444 3.359672 2.890544 1.500235 2.133488 10 H 3.471183 4.277571 3.886784 2.213043 2.813830 11 C 2.594120 3.516160 3.021223 1.540007 2.178700 12 H 3.323744 4.099133 3.967903 2.163896 3.057051 13 H 3.340836 4.245640 3.495061 2.167996 2.391665 14 C 1.540008 2.176864 2.178699 2.594116 3.021182 15 H 2.167994 2.592524 2.391637 3.340793 3.494960 16 H 2.163898 2.380474 3.057040 3.323780 3.967895 6 7 8 9 10 6 H 0.000000 7 C 3.359673 0.000000 8 H 4.277572 1.084164 0.000000 9 C 2.160501 1.337563 2.134759 0.000000 10 H 2.405185 2.134759 2.528317 1.084164 0.000000 11 C 2.176864 2.897782 3.938632 2.517230 3.408461 12 H 2.380497 3.414720 4.340444 2.941186 3.626338 13 H 2.592497 3.860314 4.928211 3.441919 4.302576 14 C 3.516166 2.517240 3.408475 2.897794 3.938648 15 H 4.245607 3.441915 4.302584 3.860297 4.928197 16 H 4.099191 2.941237 3.626394 3.414787 4.340526 11 12 13 14 15 11 C 0.000000 12 H 1.107565 0.000000 13 H 1.105650 1.766846 0.000000 14 C 1.540640 2.166446 2.177494 0.000000 15 H 2.177494 2.874310 2.284128 1.105650 0.000000 16 H 2.166445 2.250224 2.874271 1.107565 1.766846 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 -1.414288 0.094566 0.318715 2 1 0 -2.474504 0.128208 0.006127 3 1 0 -1.421802 0.107058 1.429485 4 6 0 1.414293 0.094411 0.318730 5 1 0 1.421779 0.106882 1.429499 6 1 0 2.474521 0.127944 0.006170 7 6 0 -0.668709 1.301154 -0.170123 8 1 0 -1.264039 2.142190 -0.507245 9 6 0 0.668854 1.301083 -0.170112 10 1 0 1.264278 2.142057 -0.507225 11 6 0 0.770256 -1.214097 -0.175887 12 1 0 1.125019 -1.413602 -1.205955 13 1 0 1.141974 -2.052931 0.441077 14 6 0 -0.770384 -1.214026 -0.175856 15 1 0 -1.142154 -2.052792 0.441169 16 1 0 -1.125205 -1.413557 -1.205900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6097091 4.6017178 2.5812306 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 146.4760625344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\products_minopt_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000321 0.000000 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177994634109E-02 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 0.9999 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 -0.000058831 -0.000105321 0.000052606 2 1 -0.000026206 0.000082552 -0.000052629 3 1 0.000050227 0.000015657 0.000039395 4 6 -0.000059014 0.000105208 0.000052638 5 1 0.000050253 -0.000015563 0.000039396 6 1 -0.000026065 -0.000082602 -0.000052624 7 6 -0.000010480 0.000037210 0.000007043 8 1 0.000085668 0.000062603 -0.000027773 9 6 -0.000010404 -0.000037229 0.000007011 10 1 0.000085774 -0.000062447 -0.000027782 11 6 0.000019797 -0.000044062 -0.000011455 12 1 -0.000001842 -0.000028050 -0.000037242 13 1 -0.000058336 -0.000019152 0.000030030 14 6 0.000019724 0.000044102 -0.000011425 15 1 -0.000058355 0.000019041 0.000030046 16 1 -0.000001910 0.000028054 -0.000037235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105321 RMS 0.000047784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108967 RMS 0.000034792 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.83D-06 DEPred=-7.39D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 5.0454D-01 2.0297D-01 Trust test= 1.06D+00 RLast= 6.77D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00281 0.01301 0.01531 0.01877 Eigenvalues --- 0.02781 0.02950 0.03610 0.04730 0.04731 Eigenvalues --- 0.05085 0.05726 0.05793 0.07898 0.08636 Eigenvalues --- 0.08637 0.09306 0.09309 0.10022 0.11804 Eigenvalues --- 0.12679 0.16000 0.16001 0.19598 0.20662 Eigenvalues --- 0.21873 0.27104 0.27574 0.28565 0.30505 Eigenvalues --- 0.32511 0.32538 0.32862 0.32878 0.33053 Eigenvalues --- 0.33062 0.33074 0.33201 0.34644 0.35514 Eigenvalues --- 0.35753 0.57158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.13507642D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03063 0.04596 -0.07659 Iteration 1 RMS(Cart)= 0.00097588 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08975 0.00009 0.00001 0.00029 0.00030 2.09005 R2 2.09923 0.00004 0.00000 0.00014 0.00014 2.09937 R3 2.83503 0.00007 -0.00002 0.00019 0.00017 2.83520 R4 2.91019 0.00003 -0.00001 0.00007 0.00007 2.91026 R5 2.09923 0.00004 0.00000 0.00014 0.00014 2.09937 R6 2.08975 0.00009 0.00001 0.00029 0.00030 2.09005 R7 2.83503 0.00007 -0.00002 0.00019 0.00017 2.83520 R8 2.91019 0.00003 -0.00001 0.00007 0.00007 2.91026 R9 2.04877 0.00011 0.00001 0.00032 0.00033 2.04911 R10 2.52763 0.00011 -0.00001 0.00017 0.00017 2.52780 R11 2.04877 0.00011 0.00001 0.00032 0.00033 2.04911 R12 2.09299 0.00004 0.00000 0.00014 0.00014 2.09313 R13 2.08938 0.00007 0.00001 0.00021 0.00022 2.08959 R14 2.91139 0.00008 0.00000 0.00019 0.00019 2.91158 R15 2.08938 0.00007 0.00001 0.00021 0.00022 2.08959 R16 2.09299 0.00004 0.00000 0.00014 0.00014 2.09313 A1 1.85024 0.00001 -0.00003 0.00005 0.00002 1.85025 A2 1.93895 0.00000 -0.00008 -0.00014 -0.00022 1.93873 A3 1.91339 -0.00004 -0.00004 -0.00048 -0.00052 1.91287 A4 1.89666 -0.00003 -0.00006 -0.00015 -0.00020 1.89646 A5 1.91082 0.00003 -0.00006 0.00055 0.00049 1.91130 A6 1.95085 0.00003 0.00025 0.00018 0.00043 1.95128 A7 1.85024 0.00001 -0.00003 0.00005 0.00002 1.85026 A8 1.89667 -0.00003 -0.00006 -0.00015 -0.00020 1.89647 A9 1.91082 0.00003 -0.00006 0.00055 0.00049 1.91131 A10 1.93895 0.00000 -0.00008 -0.00014 -0.00022 1.93874 A11 1.91340 -0.00004 -0.00004 -0.00048 -0.00052 1.91287 A12 1.95084 0.00003 0.00025 0.00018 0.00043 1.95127 A13 2.04017 0.00001 -0.00012 0.00001 -0.00011 2.04007 A14 2.09085 -0.00002 0.00025 -0.00007 0.00017 2.09103 A15 2.15215 0.00002 -0.00013 0.00006 -0.00007 2.15208 A16 2.09085 -0.00002 0.00025 -0.00007 0.00017 2.09102 A17 2.04018 0.00001 -0.00012 0.00001 -0.00011 2.04007 A18 2.15215 0.00002 -0.00013 0.00006 -0.00007 2.15208 A19 1.89421 -0.00001 -0.00002 -0.00018 -0.00020 1.89401 A20 1.90161 0.00002 -0.00007 0.00018 0.00011 1.90172 A21 2.00221 -0.00001 0.00023 -0.00004 0.00018 2.00239 A22 1.84899 0.00000 -0.00003 -0.00004 -0.00008 1.84891 A23 1.89688 0.00002 -0.00007 0.00006 -0.00001 1.89687 A24 1.91370 -0.00001 -0.00005 0.00003 -0.00002 1.91367 A25 2.00222 -0.00001 0.00023 -0.00004 0.00018 2.00240 A26 1.90161 0.00002 -0.00007 0.00018 0.00011 1.90171 A27 1.89421 -0.00001 -0.00002 -0.00018 -0.00020 1.89401 A28 1.91370 -0.00001 -0.00005 0.00003 -0.00002 1.91367 A29 1.89688 0.00002 -0.00007 0.00006 -0.00001 1.89687 A30 1.84899 0.00000 -0.00003 -0.00004 -0.00008 1.84891 D1 0.27536 0.00002 0.00090 0.00109 0.00199 0.27735 D2 -2.86969 0.00002 0.00094 0.00067 0.00161 -2.86807 D3 -1.75370 0.00003 0.00101 0.00120 0.00221 -1.75149 D4 1.38444 0.00003 0.00105 0.00078 0.00183 1.38627 D5 2.41876 -0.00001 0.00097 0.00050 0.00146 2.42022 D6 -0.72628 -0.00001 0.00100 0.00008 0.00108 -0.72520 D7 2.84512 0.00001 -0.00091 -0.00046 -0.00137 2.84375 D8 -1.28556 0.00000 -0.00088 -0.00032 -0.00119 -1.28676 D9 0.72017 0.00000 -0.00096 -0.00037 -0.00133 0.71883 D10 -1.41524 0.00001 -0.00101 -0.00036 -0.00137 -1.41661 D11 0.73726 0.00000 -0.00097 -0.00022 -0.00119 0.73607 D12 2.74299 0.00000 -0.00106 -0.00027 -0.00133 2.74166 D13 0.68723 0.00001 -0.00096 -0.00006 -0.00102 0.68622 D14 2.83974 0.00001 -0.00092 0.00009 -0.00084 2.83890 D15 -1.43772 0.00000 -0.00101 0.00003 -0.00098 -1.43870 D16 -1.38442 -0.00003 -0.00105 -0.00078 -0.00183 -1.38625 D17 1.75373 -0.00003 -0.00101 -0.00120 -0.00221 1.75152 D18 2.86970 -0.00002 -0.00094 -0.00067 -0.00161 2.86809 D19 -0.27534 -0.00002 -0.00090 -0.00109 -0.00199 -0.27733 D20 0.72630 0.00001 -0.00100 -0.00008 -0.00108 0.72521 D21 -2.41874 0.00001 -0.00096 -0.00050 -0.00146 -2.42020 D22 -2.74307 0.00000 0.00106 0.00027 0.00133 -2.74174 D23 -0.73734 0.00000 0.00097 0.00022 0.00119 -0.73615 D24 1.41516 -0.00001 0.00101 0.00036 0.00137 1.41653 D25 -0.72024 0.00000 0.00096 0.00037 0.00133 -0.71891 D26 1.28549 0.00000 0.00088 0.00032 0.00119 1.28668 D27 -2.84519 -0.00001 0.00091 0.00046 0.00137 -2.84382 D28 1.43764 0.00000 0.00101 -0.00003 0.00098 1.43861 D29 -2.83982 -0.00001 0.00092 -0.00009 0.00084 -2.83898 D30 -0.68731 -0.00001 0.00096 0.00006 0.00101 -0.68630 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D32 -3.13791 -0.00001 -0.00004 0.00045 0.00040 -3.13750 D33 3.13792 0.00001 0.00004 -0.00045 -0.00040 3.13751 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D36 -2.14597 -0.00001 -0.00003 -0.00022 -0.00025 -2.14622 D37 2.12355 -0.00001 0.00008 -0.00022 -0.00014 2.12341 D38 -2.12344 0.00001 -0.00008 0.00023 0.00015 -2.12330 D39 2.01373 0.00000 -0.00011 0.00000 -0.00011 2.01362 D40 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D41 2.14607 0.00001 0.00003 0.00023 0.00025 2.14633 D42 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 D43 -2.01361 0.00000 0.00011 0.00000 0.00011 -2.01350 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003803 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.101819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088271 1.414677 0.317614 2 1 0 0.099836 2.474612 0.001931 3 1 0 0.174758 1.423835 1.425144 4 6 0 0.090737 -1.414532 0.317554 5 1 0 0.177219 -1.423568 1.425085 6 1 0 0.104158 -2.474437 0.001844 7 6 0 1.260854 0.669930 -0.249285 8 1 0 2.077752 1.266063 -0.640560 9 6 0 1.262023 -0.667721 -0.249310 10 1 0 2.079962 -1.262411 -0.640607 11 6 0 -1.248395 -0.771458 -0.088539 12 1 0 -1.515782 -1.126454 -1.103106 13 1 0 -2.044073 -1.143947 0.582924 14 6 0 -1.249749 0.769282 -0.088466 15 1 0 -2.046043 1.140306 0.583078 16 1 0 -1.517819 1.123901 -1.102984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106007 0.000000 3 H 1.110940 1.770672 0.000000 4 C 2.829210 3.901941 3.047974 0.000000 5 H 3.047956 4.150561 2.847404 1.110940 0.000000 6 H 3.901944 4.949051 4.150578 1.106007 1.770673 7 C 1.500325 2.160543 2.133469 2.456719 2.891456 8 H 2.213193 2.405314 2.813079 3.471571 3.887549 9 C 2.456721 3.359770 2.891461 1.500325 2.133473 10 H 3.471573 4.277744 3.887550 2.213194 2.813091 11 C 2.594383 3.516089 3.022568 1.540042 2.179147 12 H 3.323969 4.098658 3.969124 2.163831 3.057169 13 H 3.341232 4.245923 3.496577 2.168191 2.391979 14 C 1.540043 2.176626 2.179146 2.594378 3.022526 15 H 2.168189 2.592855 2.391950 3.341187 3.496473 16 H 2.163833 2.379509 3.057157 3.324007 3.969117 6 7 8 9 10 6 H 0.000000 7 C 3.359770 0.000000 8 H 4.277745 1.084340 0.000000 9 C 2.160545 1.337652 2.134950 0.000000 10 H 2.405316 2.134950 2.528475 1.084340 0.000000 11 C 2.176627 2.898236 3.939477 2.517699 3.409365 12 H 2.379533 3.415510 4.341840 2.942040 3.627914 13 H 2.592828 3.860734 4.928946 3.442336 4.303338 14 C 3.516096 2.517709 3.409379 2.898248 3.939493 15 H 4.245888 3.442332 4.303347 3.860717 4.928932 16 H 4.098718 2.942093 3.627971 3.415580 4.341923 11 12 13 14 15 11 C 0.000000 12 H 1.107639 0.000000 13 H 1.105764 1.766945 0.000000 14 C 1.540741 2.166583 2.177650 0.000000 15 H 2.177649 2.874473 2.284254 1.105764 0.000000 16 H 2.166581 2.250355 2.874432 1.107639 1.766945 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 -1.414602 0.094556 0.318216 2 1 0 -2.474516 0.127963 0.004023 3 1 0 -1.423714 0.107597 1.429042 4 6 0 1.414608 0.094397 0.318231 5 1 0 1.423690 0.107415 1.429057 6 1 0 2.474534 0.127691 0.004067 7 6 0 -0.668751 1.301382 -0.169895 8 1 0 -1.264114 2.142927 -0.506254 9 6 0 0.668900 1.301309 -0.169885 10 1 0 1.264361 2.142789 -0.506233 11 6 0 0.770304 -1.214340 -0.175540 12 1 0 1.125082 -1.414354 -1.205584 13 1 0 1.142034 -2.053040 0.441804 14 6 0 -0.770436 -1.214267 -0.175509 15 1 0 -1.142220 -2.052897 0.441898 16 1 0 -1.125273 -1.414307 -1.205527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089028 4.6007823 2.5802215 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 146.4650290553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\products_minopt_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178025324533E-02 A.U. after 8 cycles NFock= 7 Conv=0.79D-08 -V/T= 0.9999 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 -0.000026783 -0.000072960 0.000013454 2 1 -0.000006036 0.000028289 -0.000015322 3 1 0.000014004 -0.000003523 -0.000016043 4 6 -0.000026915 0.000072896 0.000013490 5 1 0.000013996 0.000003553 -0.000016048 6 1 -0.000005989 -0.000028299 -0.000015312 7 6 -0.000029614 -0.000052636 0.000016304 8 1 0.000009832 0.000009387 -0.000002765 9 6 -0.000029695 0.000052586 0.000016278 10 1 0.000009844 -0.000009364 -0.000002769 11 6 0.000038865 0.000007487 0.000008190 12 1 0.000001274 -0.000002865 -0.000004536 13 1 -0.000001470 0.000004796 0.000000690 14 6 0.000038885 -0.000007416 0.000008209 15 1 -0.000001449 -0.000004801 0.000000707 16 1 0.000001250 0.000002870 -0.000004527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072960 RMS 0.000023764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062121 RMS 0.000013429 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-07 DEPred=-3.10D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 8.06D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00264 0.00281 0.01300 0.01531 0.01877 Eigenvalues --- 0.02781 0.02932 0.03609 0.04675 0.04731 Eigenvalues --- 0.05078 0.05734 0.05791 0.07900 0.08639 Eigenvalues --- 0.08643 0.09116 0.09310 0.09741 0.11807 Eigenvalues --- 0.12250 0.15995 0.16000 0.19603 0.20666 Eigenvalues --- 0.21548 0.27106 0.27847 0.28487 0.30508 Eigenvalues --- 0.31455 0.32511 0.32737 0.32862 0.32912 Eigenvalues --- 0.33053 0.33074 0.33288 0.35164 0.35514 Eigenvalues --- 0.38222 0.62076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.74964791D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06007 -0.02442 -0.08478 0.04913 Iteration 1 RMS(Cart)= 0.00010698 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09005 0.00003 0.00002 0.00011 0.00013 2.09018 R2 2.09937 -0.00001 0.00002 -0.00005 -0.00004 2.09933 R3 2.83520 -0.00003 -0.00004 -0.00003 -0.00006 2.83514 R4 2.91026 -0.00005 -0.00003 -0.00012 -0.00015 2.91011 R5 2.09937 -0.00001 0.00002 -0.00005 -0.00004 2.09933 R6 2.09005 0.00003 0.00002 0.00011 0.00013 2.09018 R7 2.83520 -0.00003 -0.00004 -0.00003 -0.00006 2.83514 R8 2.91026 -0.00005 -0.00003 -0.00012 -0.00015 2.91010 R9 2.04911 0.00001 0.00003 0.00004 0.00007 2.04917 R10 2.52780 -0.00006 -0.00003 -0.00006 -0.00008 2.52771 R11 2.04911 0.00001 0.00003 0.00004 0.00007 2.04917 R12 2.09313 0.00000 0.00001 0.00001 0.00003 2.09316 R13 2.08959 0.00000 0.00002 0.00000 0.00002 2.08961 R14 2.91158 -0.00004 -0.00003 -0.00007 -0.00010 2.91147 R15 2.08959 0.00000 0.00002 0.00000 0.00002 2.08961 R16 2.09313 0.00000 0.00001 0.00001 0.00003 2.09316 A1 1.85025 0.00000 0.00002 0.00003 0.00005 1.85030 A2 1.93873 0.00000 -0.00004 0.00003 -0.00002 1.93872 A3 1.91287 -0.00001 -0.00005 -0.00008 -0.00013 1.91274 A4 1.89646 -0.00001 -0.00001 -0.00012 -0.00012 1.89634 A5 1.91130 0.00001 0.00006 0.00010 0.00016 1.91147 A6 1.95128 0.00001 0.00002 0.00004 0.00007 1.95135 A7 1.85026 0.00000 0.00002 0.00003 0.00005 1.85030 A8 1.89647 -0.00001 -0.00001 -0.00012 -0.00012 1.89634 A9 1.91131 0.00001 0.00006 0.00010 0.00016 1.91147 A10 1.93874 0.00000 -0.00004 0.00003 -0.00002 1.93872 A11 1.91287 -0.00001 -0.00005 -0.00008 -0.00013 1.91274 A12 1.95127 0.00001 0.00002 0.00004 0.00007 1.95134 A13 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A14 2.09103 0.00000 0.00000 -0.00001 -0.00001 2.09101 A15 2.15208 0.00000 0.00000 0.00002 0.00002 2.15211 A16 2.09102 0.00000 0.00000 -0.00001 -0.00001 2.09101 A17 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A18 2.15208 0.00000 0.00000 0.00002 0.00002 2.15211 A19 1.89401 0.00000 0.00000 -0.00003 -0.00003 1.89398 A20 1.90172 0.00001 0.00001 0.00003 0.00004 1.90175 A21 2.00239 -0.00001 0.00000 0.00001 0.00000 2.00240 A22 1.84891 0.00000 0.00001 0.00000 0.00001 1.84892 A23 1.89687 0.00001 0.00001 0.00001 0.00002 1.89689 A24 1.91367 0.00000 -0.00002 -0.00003 -0.00004 1.91363 A25 2.00240 -0.00001 0.00000 0.00001 0.00000 2.00240 A26 1.90171 0.00001 0.00001 0.00003 0.00004 1.90175 A27 1.89401 0.00000 0.00000 -0.00003 -0.00003 1.89398 A28 1.91367 0.00000 -0.00002 -0.00003 -0.00004 1.91363 A29 1.89687 0.00001 0.00001 0.00001 0.00002 1.89689 A30 1.84891 0.00000 0.00001 0.00000 0.00001 1.84892 D1 0.27735 0.00000 0.00037 -0.00014 0.00023 0.27758 D2 -2.86807 0.00000 0.00011 0.00011 0.00022 -2.86786 D3 -1.75149 0.00001 0.00038 -0.00012 0.00026 -1.75124 D4 1.38627 0.00001 0.00011 0.00013 0.00025 1.38651 D5 2.42022 0.00000 0.00029 -0.00020 0.00009 2.42032 D6 -0.72520 0.00000 0.00003 0.00005 0.00008 -0.72512 D7 2.84375 0.00000 -0.00010 -0.00004 -0.00014 2.84361 D8 -1.28676 0.00000 -0.00012 -0.00004 -0.00016 -1.28692 D9 0.71883 0.00000 -0.00010 -0.00004 -0.00015 0.71869 D10 -1.41661 0.00001 -0.00007 0.00001 -0.00007 -1.41668 D11 0.73607 0.00000 -0.00009 0.00000 -0.00009 0.73598 D12 2.74166 0.00000 -0.00008 0.00000 -0.00007 2.74159 D13 0.68622 0.00000 -0.00003 -0.00004 -0.00007 0.68615 D14 2.83890 0.00000 -0.00004 -0.00005 -0.00009 2.83881 D15 -1.43870 0.00000 -0.00003 -0.00005 -0.00008 -1.43877 D16 -1.38625 -0.00001 -0.00011 -0.00013 -0.00025 -1.38650 D17 1.75152 -0.00001 -0.00038 0.00012 -0.00026 1.75126 D18 2.86809 0.00000 -0.00011 -0.00011 -0.00022 2.86787 D19 -0.27733 0.00000 -0.00037 0.00014 -0.00023 -0.27756 D20 0.72521 0.00000 -0.00003 -0.00005 -0.00008 0.72513 D21 -2.42020 0.00000 -0.00029 0.00020 -0.00009 -2.42030 D22 -2.74174 0.00000 0.00008 -0.00001 0.00007 -2.74167 D23 -0.73615 0.00000 0.00009 -0.00001 0.00009 -0.73607 D24 1.41653 -0.00001 0.00007 -0.00001 0.00006 1.41659 D25 -0.71891 0.00000 0.00010 0.00004 0.00014 -0.71877 D26 1.28668 0.00000 0.00012 0.00004 0.00016 1.28684 D27 -2.84382 0.00000 0.00010 0.00004 0.00014 -2.84369 D28 1.43861 0.00000 0.00003 0.00004 0.00007 1.43869 D29 -2.83898 0.00000 0.00004 0.00004 0.00009 -2.83889 D30 -0.68630 0.00000 0.00003 0.00004 0.00007 -0.68623 D31 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D32 -3.13750 0.00000 0.00028 -0.00027 0.00001 -3.13749 D33 3.13751 0.00000 -0.00028 0.00027 -0.00001 3.13750 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D36 -2.14622 0.00000 0.00001 -0.00002 -0.00002 -2.14623 D37 2.12341 0.00000 0.00000 -0.00002 -0.00002 2.12339 D38 -2.12330 0.00000 0.00000 0.00002 0.00002 -2.12327 D39 2.01362 0.00000 0.00001 -0.00001 0.00000 2.01362 D40 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D41 2.14633 0.00000 -0.00001 0.00003 0.00002 2.14635 D42 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D43 -2.01350 0.00000 -0.00001 0.00001 0.00000 -2.01350 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-2.711409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1109 -DE/DX = 0.0 ! ! R6 R(4,6) 1.106 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5003 -DE/DX = 0.0 ! ! R8 R(4,11) 1.54 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3377 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1058 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5407 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1058 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0118 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0812 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5995 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.6592 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5096 -DE/DX = 0.0 ! ! A6 A(7,1,14) 111.8002 -DE/DX = 0.0 ! ! A7 A(5,4,6) 106.0118 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.6595 -DE/DX = 0.0 ! ! A9 A(5,4,11) 109.5098 -DE/DX = 0.0 ! ! A10 A(6,4,9) 111.0814 -DE/DX = 0.0 ! ! A11 A(6,4,11) 109.5996 -DE/DX = 0.0 ! ! A12 A(9,4,11) 111.7995 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.8873 -DE/DX = 0.0 ! ! A14 A(1,7,9) 119.807 -DE/DX = 0.0 ! ! A15 A(8,7,9) 123.3053 -DE/DX = 0.0 ! ! A16 A(4,9,7) 119.8068 -DE/DX = 0.0 ! ! A17 A(4,9,10) 116.8874 -DE/DX = 0.0 ! ! A18 A(7,9,10) 123.3054 -DE/DX = 0.0 ! ! A19 A(4,11,12) 108.5186 -DE/DX = 0.0 ! ! A20 A(4,11,13) 108.9604 -DE/DX = 0.0 ! ! A21 A(4,11,14) 114.7286 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9349 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6828 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6455 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7289 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.9602 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.5187 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6454 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6827 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9348 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 15.8909 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) -164.3286 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -100.3532 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 79.4273 -DE/DX = 0.0 ! ! D5 D(14,1,7,8) 138.6687 -DE/DX = 0.0 ! ! D6 D(14,1,7,9) -41.5508 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 162.9347 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -73.7257 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 41.186 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -81.1658 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 42.1738 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 157.0855 -DE/DX = 0.0 ! ! D13 D(7,1,14,11) 39.3174 -DE/DX = 0.0 ! ! D14 D(7,1,14,15) 162.657 -DE/DX = 0.0 ! ! D15 D(7,1,14,16) -82.4313 -DE/DX = 0.0 ! ! D16 D(5,4,9,7) -79.4264 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 100.3545 -DE/DX = 0.0 ! ! D18 D(6,4,9,7) 164.3292 -DE/DX = 0.0 ! ! D19 D(6,4,9,10) -15.8899 -DE/DX = 0.0 ! ! D20 D(11,4,9,7) 41.5517 -DE/DX = 0.0 ! ! D21 D(11,4,9,10) -138.6674 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) -157.0903 -DE/DX = 0.0 ! ! D23 D(5,4,11,13) -42.1784 -DE/DX = 0.0 ! ! D24 D(5,4,11,14) 81.1612 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) -41.1905 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) 73.7213 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) -162.939 -DE/DX = 0.0 ! ! D28 D(9,4,11,12) 82.4266 -DE/DX = 0.0 ! ! D29 D(9,4,11,13) -162.6616 -DE/DX = 0.0 ! ! D30 D(9,4,11,14) -39.322 -DE/DX = 0.0 ! ! D31 D(1,7,9,4) 0.0004 -DE/DX = 0.0 ! ! D32 D(1,7,9,10) -179.7658 -DE/DX = 0.0 ! ! D33 D(8,7,9,4) 179.7662 -DE/DX = 0.0 ! ! D34 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D35 D(4,11,14,1) 0.0032 -DE/DX = 0.0 ! ! D36 D(4,11,14,15) -122.9691 -DE/DX = 0.0 ! ! D37 D(4,11,14,16) 121.6624 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -121.6559 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3718 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0033 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 122.9755 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0032 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088271 1.414677 0.317614 2 1 0 0.099836 2.474612 0.001931 3 1 0 0.174758 1.423835 1.425144 4 6 0 0.090737 -1.414532 0.317554 5 1 0 0.177219 -1.423568 1.425085 6 1 0 0.104158 -2.474437 0.001844 7 6 0 1.260854 0.669930 -0.249285 8 1 0 2.077752 1.266063 -0.640560 9 6 0 1.262023 -0.667721 -0.249310 10 1 0 2.079962 -1.262411 -0.640607 11 6 0 -1.248395 -0.771458 -0.088539 12 1 0 -1.515782 -1.126454 -1.103106 13 1 0 -2.044073 -1.143947 0.582924 14 6 0 -1.249749 0.769282 -0.088466 15 1 0 -2.046043 1.140306 0.583078 16 1 0 -1.517819 1.123901 -1.102984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106007 0.000000 3 H 1.110940 1.770672 0.000000 4 C 2.829210 3.901941 3.047974 0.000000 5 H 3.047956 4.150561 2.847404 1.110940 0.000000 6 H 3.901944 4.949051 4.150578 1.106007 1.770673 7 C 1.500325 2.160543 2.133469 2.456719 2.891456 8 H 2.213193 2.405314 2.813079 3.471571 3.887549 9 C 2.456721 3.359770 2.891461 1.500325 2.133473 10 H 3.471573 4.277744 3.887550 2.213194 2.813091 11 C 2.594383 3.516089 3.022568 1.540042 2.179147 12 H 3.323969 4.098658 3.969124 2.163831 3.057169 13 H 3.341232 4.245923 3.496577 2.168191 2.391979 14 C 1.540043 2.176626 2.179146 2.594378 3.022526 15 H 2.168189 2.592855 2.391950 3.341187 3.496473 16 H 2.163833 2.379509 3.057157 3.324007 3.969117 6 7 8 9 10 6 H 0.000000 7 C 3.359770 0.000000 8 H 4.277745 1.084340 0.000000 9 C 2.160545 1.337652 2.134950 0.000000 10 H 2.405316 2.134950 2.528475 1.084340 0.000000 11 C 2.176627 2.898236 3.939477 2.517699 3.409365 12 H 2.379533 3.415510 4.341840 2.942040 3.627914 13 H 2.592828 3.860734 4.928946 3.442336 4.303338 14 C 3.516096 2.517709 3.409379 2.898248 3.939493 15 H 4.245888 3.442332 4.303347 3.860717 4.928932 16 H 4.098718 2.942093 3.627971 3.415580 4.341923 11 12 13 14 15 11 C 0.000000 12 H 1.107639 0.000000 13 H 1.105764 1.766945 0.000000 14 C 1.540741 2.166583 2.177650 0.000000 15 H 2.177649 2.874473 2.284254 1.105764 0.000000 16 H 2.166581 2.250355 2.874432 1.107639 1.766945 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 -1.414602 0.094556 0.318216 2 1 0 -2.474516 0.127963 0.004023 3 1 0 -1.423714 0.107597 1.429042 4 6 0 1.414608 0.094397 0.318231 5 1 0 1.423690 0.107415 1.429057 6 1 0 2.474534 0.127691 0.004067 7 6 0 -0.668751 1.301382 -0.169895 8 1 0 -1.264114 2.142927 -0.506254 9 6 0 0.668900 1.301309 -0.169885 10 1 0 1.264361 2.142789 -0.506233 11 6 0 0.770304 -1.214340 -0.175540 12 1 0 1.125082 -1.414354 -1.205584 13 1 0 1.142034 -2.053040 0.441804 14 6 0 -0.770436 -1.214267 -0.175509 15 1 0 -1.142220 -2.052897 0.441898 16 1 0 -1.125273 -1.414307 -1.205527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089028 4.6007823 2.5802215 ********************************************************************** 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 -- -1.07438 -0.94759 -0.94530 -0.79663 -0.75870 Alpha occ. eigenvalues -- -0.62488 -0.61611 -0.59261 -0.51331 -0.49902 Alpha occ. eigenvalues -- -0.49564 -0.47168 -0.46972 -0.42003 -0.41656 Alpha occ. eigenvalues -- -0.39561 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14761 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18697 0.20182 0.21160 0.21382 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23832 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254791 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871308 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254790 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859150 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871308 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156166 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865571 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156167 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871823 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871824 Mulliken charges: 1 1 C -0.254791 2 H 0.128692 3 H 0.140849 4 C -0.254790 5 H 0.140850 6 H 0.128692 7 C -0.156166 8 H 0.134429 9 C -0.156167 10 H 0.134429 11 C -0.243393 12 H 0.128177 13 H 0.122203 14 C -0.243393 15 H 0.122203 16 H 0.128176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014751 4 C 0.014751 7 C -0.021737 9 C -0.021737 11 C 0.006987 14 C 0.006986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4676 Z= 0.2187 Tot= 0.5162 N-N= 1.464650290553D+02 E-N=-2.509977262395D+02 KE=-2.116436543142D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C6H10|FM1914|31-Jan-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.0882706339,1.4146765707,0.3176140134|H,0.099836175 5,2.4746116288,0.001931396|H,0.1747584139,1.4238350385,1.4251444197|C, 0.0907368456,-1.4145324278,0.3175540189|H,0.1772193636,-1.423567948,1. 4250854916|H,0.1041582614,-2.4744371238,0.0018435987|C,1.2608540982,0. 6699303022,-0.2492854854|H,2.0777524611,1.2660631922,-0.6405602789|C,1 .2620230415,-0.6677207155,-0.2493103197|H,2.0799615044,-1.26241126,-0. 6406065489|C,-1.2483946543,-0.7714584986,-0.088538876|H,-1.5157815439, -1.126453766,-1.1031060273|H,-2.0440730257,-1.143946537,0.5829241273|C ,-1.2497486777,0.7692816128,-0.0884657227|H,-2.0460429341,1.1403064258 ,0.5830776005|H,-1.5178185831,1.1239007858,-1.1029839972||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0017803|RMSD=7.942e-009|RMSF=2.376e-005|D ipole=-0.1778562,-0.000153,0.0980384|PG=C01 [X(C6H10)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 14:46:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\products_minopt_ex1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0882706339,1.4146765707,0.3176140134 H,0,0.0998361755,2.4746116288,0.001931396 H,0,0.1747584139,1.4238350385,1.4251444197 C,0,0.0907368456,-1.4145324278,0.3175540189 H,0,0.1772193636,-1.423567948,1.4250854916 H,0,0.1041582614,-2.4744371238,0.0018435987 C,0,1.2608540982,0.6699303022,-0.2492854854 H,0,2.0777524611,1.2660631922,-0.6405602789 C,0,1.2620230415,-0.6677207155,-0.2493103197 H,0,2.0799615044,-1.26241126,-0.6406065489 C,0,-1.2483946543,-0.7714584986,-0.088538876 H,0,-1.5157815439,-1.126453766,-1.1031060273 H,0,-2.0440730257,-1.143946537,0.5829241273 C,0,-1.2497486777,0.7692816128,-0.0884657227 H,0,-2.0460429341,1.1403064258,0.5830776005 H,0,-1.5178185831,1.1239007858,-1.1029839972 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1109 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1109 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.106 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.54 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0843 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3377 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1058 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5407 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1058 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0118 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.0812 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5995 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 108.6592 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5096 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 111.8002 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 106.0118 calculate D2E/DX2 analytically ! ! A8 A(5,4,9) 108.6595 calculate D2E/DX2 analytically ! ! A9 A(5,4,11) 109.5098 calculate D2E/DX2 analytically ! ! A10 A(6,4,9) 111.0814 calculate D2E/DX2 analytically ! ! A11 A(6,4,11) 109.5996 calculate D2E/DX2 analytically ! ! A12 A(9,4,11) 111.7995 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 116.8873 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 119.807 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 123.3053 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 119.8068 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 116.8874 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 123.3054 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 108.5186 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 108.9604 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 114.7286 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9349 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6828 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6455 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.7289 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.9602 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.5187 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6454 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6827 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9348 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) 15.8909 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) -164.3286 calculate D2E/DX2 analytically ! ! D3 D(3,1,7,8) -100.3532 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,9) 79.4273 calculate D2E/DX2 analytically ! ! D5 D(14,1,7,8) 138.6687 calculate D2E/DX2 analytically ! ! D6 D(14,1,7,9) -41.5508 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 162.9347 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -73.7257 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 41.186 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -81.1658 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 42.1738 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 157.0855 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,11) 39.3174 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,15) 162.657 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,16) -82.4313 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,7) -79.4264 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 100.3545 calculate D2E/DX2 analytically ! ! D18 D(6,4,9,7) 164.3292 calculate D2E/DX2 analytically ! ! D19 D(6,4,9,10) -15.8899 calculate D2E/DX2 analytically ! ! D20 D(11,4,9,7) 41.5517 calculate D2E/DX2 analytically ! ! D21 D(11,4,9,10) -138.6674 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,12) -157.0903 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,13) -42.1784 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,14) 81.1612 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) -41.1905 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) 73.7213 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) -162.939 calculate D2E/DX2 analytically ! ! D28 D(9,4,11,12) 82.4266 calculate D2E/DX2 analytically ! ! D29 D(9,4,11,13) -162.6616 calculate D2E/DX2 analytically ! ! D30 D(9,4,11,14) -39.322 calculate D2E/DX2 analytically ! ! D31 D(1,7,9,4) 0.0004 calculate D2E/DX2 analytically ! ! D32 D(1,7,9,10) -179.7658 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,4) 179.7662 calculate D2E/DX2 analytically ! ! D34 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D35 D(4,11,14,1) 0.0032 calculate D2E/DX2 analytically ! ! D36 D(4,11,14,15) -122.9691 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,16) 121.6624 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -121.6559 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.3718 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0033 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 122.9755 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0032 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -115.3652 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 0.088271 1.414677 0.317614 2 1 0 0.099836 2.474612 0.001931 3 1 0 0.174758 1.423835 1.425144 4 6 0 0.090737 -1.414532 0.317554 5 1 0 0.177219 -1.423568 1.425085 6 1 0 0.104158 -2.474437 0.001844 7 6 0 1.260854 0.669930 -0.249285 8 1 0 2.077752 1.266063 -0.640560 9 6 0 1.262023 -0.667721 -0.249310 10 1 0 2.079962 -1.262411 -0.640607 11 6 0 -1.248395 -0.771458 -0.088539 12 1 0 -1.515782 -1.126454 -1.103106 13 1 0 -2.044073 -1.143947 0.582924 14 6 0 -1.249749 0.769282 -0.088466 15 1 0 -2.046043 1.140306 0.583078 16 1 0 -1.517819 1.123901 -1.102984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106007 0.000000 3 H 1.110940 1.770672 0.000000 4 C 2.829210 3.901941 3.047974 0.000000 5 H 3.047956 4.150561 2.847404 1.110940 0.000000 6 H 3.901944 4.949051 4.150578 1.106007 1.770673 7 C 1.500325 2.160543 2.133469 2.456719 2.891456 8 H 2.213193 2.405314 2.813079 3.471571 3.887549 9 C 2.456721 3.359770 2.891461 1.500325 2.133473 10 H 3.471573 4.277744 3.887550 2.213194 2.813091 11 C 2.594383 3.516089 3.022568 1.540042 2.179147 12 H 3.323969 4.098658 3.969124 2.163831 3.057169 13 H 3.341232 4.245923 3.496577 2.168191 2.391979 14 C 1.540043 2.176626 2.179146 2.594378 3.022526 15 H 2.168189 2.592855 2.391950 3.341187 3.496473 16 H 2.163833 2.379509 3.057157 3.324007 3.969117 6 7 8 9 10 6 H 0.000000 7 C 3.359770 0.000000 8 H 4.277745 1.084340 0.000000 9 C 2.160545 1.337652 2.134950 0.000000 10 H 2.405316 2.134950 2.528475 1.084340 0.000000 11 C 2.176627 2.898236 3.939477 2.517699 3.409365 12 H 2.379533 3.415510 4.341840 2.942040 3.627914 13 H 2.592828 3.860734 4.928946 3.442336 4.303338 14 C 3.516096 2.517709 3.409379 2.898248 3.939493 15 H 4.245888 3.442332 4.303347 3.860717 4.928932 16 H 4.098718 2.942093 3.627971 3.415580 4.341923 11 12 13 14 15 11 C 0.000000 12 H 1.107639 0.000000 13 H 1.105764 1.766945 0.000000 14 C 1.540741 2.166583 2.177650 0.000000 15 H 2.177649 2.874473 2.284254 1.105764 0.000000 16 H 2.166581 2.250355 2.874432 1.107639 1.766945 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 -1.414602 0.094556 0.318216 2 1 0 -2.474516 0.127963 0.004023 3 1 0 -1.423714 0.107597 1.429042 4 6 0 1.414608 0.094397 0.318231 5 1 0 1.423690 0.107415 1.429057 6 1 0 2.474534 0.127691 0.004067 7 6 0 -0.668751 1.301382 -0.169895 8 1 0 -1.264114 2.142927 -0.506254 9 6 0 0.668900 1.301309 -0.169885 10 1 0 1.264361 2.142789 -0.506233 11 6 0 0.770304 -1.214340 -0.175540 12 1 0 1.125082 -1.414354 -1.205584 13 1 0 1.142034 -2.053040 0.441804 14 6 0 -0.770436 -1.214267 -0.175509 15 1 0 -1.142220 -2.052897 0.441898 16 1 0 -1.125273 -1.414307 -1.205527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6089028 4.6007823 2.5802215 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 146.4650290553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\butadiene and ethene\products_minopt_ex1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178025324527E-02 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07438 -0.94759 -0.94530 -0.79663 -0.75870 Alpha occ. eigenvalues -- -0.62488 -0.61611 -0.59261 -0.51331 -0.49902 Alpha occ. eigenvalues -- -0.49564 -0.47168 -0.46972 -0.42003 -0.41656 Alpha occ. eigenvalues -- -0.39561 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14761 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18697 0.20182 0.21160 0.21382 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23832 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254791 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871308 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254790 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859150 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871308 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156166 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865571 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156167 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871823 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871824 Mulliken charges: 1 1 C -0.254791 2 H 0.128692 3 H 0.140849 4 C -0.254790 5 H 0.140850 6 H 0.128692 7 C -0.156166 8 H 0.134429 9 C -0.156167 10 H 0.134429 11 C -0.243393 12 H 0.128177 13 H 0.122203 14 C -0.243393 15 H 0.122203 16 H 0.128176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014751 4 C 0.014751 7 C -0.021737 9 C -0.021738 11 C 0.006987 14 C 0.006986 APT charges: 1 1 C -0.271727 2 H 0.129011 3 H 0.129655 4 C -0.271726 5 H 0.129656 6 H 0.129011 7 C -0.143337 8 H 0.146462 9 C -0.143339 10 H 0.146463 11 C -0.218678 12 H 0.116733 13 H 0.111867 14 C -0.218678 15 H 0.111866 16 H 0.116733 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013061 4 C -0.013059 7 C 0.003126 9 C 0.003124 11 C 0.009922 14 C 0.009921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4676 Z= 0.2187 Tot= 0.5162 N-N= 1.464650290553D+02 E-N=-2.509977262260D+02 KE=-2.116436543412D+01 Exact polarizability: 57.670 -0.001 38.402 0.000 -2.597 29.444 Approx polarizability: 41.071 -0.001 25.546 0.000 -2.189 20.651 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 --- -42.6049 -0.1584 -0.1372 -0.0043 3.9516 4.0784 Low frequencies --- 4.2429 170.3653 367.0252 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7378315 2.1075502 5.5086024 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 -- -42.6042 170.3653 367.0252 Red. masses -- 1.6152 1.7786 1.9823 Frc consts -- 0.0017 0.0304 0.1573 IR Inten -- 0.2866 0.0049 1.1674 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 3 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 4 6 0.02 0.02 -0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 5 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 6 1 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 7 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 8 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 9 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 10 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 12 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 13 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 14 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 15 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 16 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.7330 507.7667 680.7308 Red. masses -- 2.9867 4.6306 1.8411 Frc consts -- 0.3591 0.7034 0.5027 IR Inten -- 8.4054 0.1217 4.1936 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 3 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 4 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 5 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 6 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 7 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 8 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 9 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 10 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 11 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 13 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 14 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 15 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 16 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 7 8 9 A A A Frequencies -- 746.7125 776.9301 910.7382 Red. masses -- 1.2395 1.2224 1.9677 Frc consts -- 0.4072 0.4347 0.9616 IR Inten -- 45.3428 43.6191 1.2550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.04 0.01 0.02 0.12 -0.04 0.06 2 1 -0.11 0.05 0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 3 1 0.19 -0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 4 6 0.05 0.01 -0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 5 1 -0.19 -0.07 0.00 0.16 -0.12 0.01 0.26 0.05 0.03 6 1 0.11 0.05 0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 7 6 0.00 -0.04 0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 8 1 0.04 0.02 0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 9 6 0.00 -0.04 0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 10 1 -0.04 0.02 0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 11 6 0.02 0.04 -0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 12 1 0.22 -0.34 0.11 0.10 -0.13 0.04 0.15 0.00 0.07 13 1 -0.23 0.19 0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 14 6 -0.02 0.04 -0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 15 1 0.23 0.19 0.33 0.07 0.04 0.10 0.27 0.09 0.13 16 1 -0.22 -0.34 0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 10 11 12 A A A Frequencies -- 913.0708 939.3642 987.4338 Red. masses -- 2.0298 1.4091 2.3330 Frc consts -- 0.9970 0.7326 1.3403 IR Inten -- 0.4959 0.1211 8.2408 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 2 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 3 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 4 6 0.12 0.01 -0.03 -0.04 0.01 0.02 0.03 0.07 0.12 5 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 6 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 7 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 8 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 9 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 10 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 11 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 12 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 13 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 14 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 15 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 16 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.4899 1048.8742 1075.2168 Red. masses -- 1.9428 1.9616 2.1219 Frc consts -- 1.1207 1.2715 1.4453 IR Inten -- 17.0348 2.9822 1.2694 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 0.10 0.08 -0.04 0.01 -0.03 -0.14 2 1 0.15 -0.02 -0.22 0.12 0.48 -0.11 -0.07 -0.22 0.15 3 1 -0.10 -0.03 -0.01 0.08 -0.08 -0.02 0.27 0.23 -0.09 4 6 0.13 0.02 0.01 -0.10 0.08 -0.04 0.01 0.03 0.14 5 1 -0.10 0.03 0.01 -0.08 -0.08 -0.02 0.27 -0.23 0.09 6 1 0.15 0.02 0.22 -0.12 0.48 -0.11 -0.07 0.22 -0.15 7 6 -0.05 -0.08 -0.02 0.04 -0.14 0.04 0.01 -0.02 0.11 8 1 -0.30 -0.16 0.21 0.21 -0.01 0.03 -0.13 -0.21 -0.14 9 6 -0.05 0.08 0.02 -0.04 -0.14 0.04 0.01 0.02 -0.11 10 1 -0.30 0.16 -0.21 -0.21 -0.01 0.03 -0.13 0.21 0.14 11 6 -0.03 -0.11 0.04 0.04 0.02 0.01 -0.01 -0.04 -0.12 12 1 -0.14 0.08 -0.04 -0.10 0.00 -0.03 0.04 -0.30 -0.01 13 1 -0.21 -0.32 -0.19 0.31 0.18 0.05 -0.23 0.02 0.10 14 6 -0.03 0.11 -0.04 -0.04 0.02 0.01 -0.01 0.04 0.12 15 1 -0.21 0.32 0.19 -0.31 0.18 0.05 -0.23 -0.02 -0.10 16 1 -0.14 -0.08 0.04 0.10 0.00 -0.03 0.04 0.30 0.01 16 17 18 A A A Frequencies -- 1117.7811 1143.2086 1157.8666 Red. masses -- 1.2245 1.1529 1.1818 Frc consts -- 0.9014 0.8877 0.9335 IR Inten -- 2.8545 1.3979 0.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 -0.04 -0.03 2 1 0.00 -0.31 0.01 0.02 0.50 -0.01 -0.01 -0.18 0.01 3 1 0.06 0.52 -0.01 0.07 -0.41 -0.03 0.01 -0.06 -0.02 4 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 0.04 0.03 5 1 -0.05 0.52 -0.01 0.07 0.41 0.03 0.01 0.06 0.02 6 1 0.00 -0.31 0.01 0.02 -0.50 0.01 -0.01 0.18 -0.01 7 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 0.01 0.02 0.00 8 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 0.08 0.05 -0.03 9 6 0.00 -0.04 0.05 -0.02 0.01 0.02 0.01 -0.02 0.00 10 1 -0.25 0.07 -0.10 -0.12 0.05 -0.04 0.08 -0.05 0.03 11 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 -0.01 -0.06 0.04 12 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 -0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 0.08 0.10 0.07 0.38 0.11 0.01 14 6 0.02 -0.03 -0.03 0.01 0.00 0.06 -0.01 0.06 -0.04 15 1 0.00 0.00 0.00 0.08 -0.10 -0.07 0.38 -0.11 -0.01 16 1 -0.17 0.09 0.01 -0.04 0.18 0.03 -0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.3072 1173.3949 1177.1103 Red. masses -- 1.2025 1.3316 1.3041 Frc consts -- 0.9605 1.0802 1.0646 IR Inten -- 3.2464 2.3939 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 3 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 4 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 5 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 6 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 7 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 8 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 9 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 10 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 11 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 12 1 -0.26 -0.24 -0.08 -0.01 0.02 0.02 -0.06 0.01 0.02 13 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 14 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 15 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 16 1 0.26 -0.24 -0.08 0.01 0.02 0.02 -0.06 -0.01 -0.02 22 23 24 A A A Frequencies -- 1240.7339 1258.5056 1272.7210 Red. masses -- 1.0497 2.3754 1.1175 Frc consts -- 0.9521 2.2167 1.0665 IR Inten -- 2.0761 0.0724 35.3901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 2 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 3 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.40 -0.07 0.02 4 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 5 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.40 0.07 -0.02 6 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 7 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 8 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 9 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 10 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 13 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 15 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 16 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 25 26 27 A A A Frequencies -- 1277.9819 1281.2179 1287.8999 Red. masses -- 1.1161 1.1258 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4368 15.9168 22.2521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 0.00 -0.01 2 1 0.06 0.01 -0.26 -0.12 0.09 0.48 -0.01 -0.01 0.02 3 1 0.29 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 4 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.00 -0.01 5 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 6 1 0.06 -0.01 0.26 0.12 0.09 0.48 0.01 -0.01 0.02 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 -0.02 0.05 0.02 12 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 0.29 -0.36 0.19 13 1 -0.14 0.16 0.35 -0.02 0.00 0.01 0.26 -0.15 -0.39 14 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 15 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 -0.26 -0.15 -0.39 16 1 -0.17 -0.35 0.15 0.03 0.01 -0.01 -0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.6081 1322.9608 1340.0560 Red. masses -- 1.7643 1.5855 1.7365 Frc consts -- 1.7584 1.6349 1.8373 IR Inten -- 11.3825 5.1803 28.6341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.01 0.02 0.02 -0.01 0.04 0.15 -0.02 2 1 -0.05 -0.41 0.12 0.01 0.19 0.02 0.00 -0.41 0.01 3 1 -0.12 -0.34 -0.01 -0.02 0.14 -0.01 -0.04 -0.27 -0.01 4 6 0.00 -0.16 0.01 0.02 -0.02 0.01 -0.04 0.15 -0.02 5 1 -0.12 0.34 0.01 -0.02 -0.14 0.01 0.04 -0.27 -0.01 6 1 -0.05 0.41 -0.12 0.01 -0.19 -0.02 0.00 -0.41 0.01 7 6 0.02 -0.03 0.00 -0.08 -0.10 0.04 0.00 -0.05 0.01 8 1 -0.19 -0.13 0.07 0.43 0.24 -0.10 -0.14 -0.12 0.07 9 6 0.02 0.03 0.00 -0.08 0.10 -0.04 0.00 -0.05 0.01 10 1 -0.19 0.13 -0.07 0.43 -0.24 0.10 0.14 -0.12 0.07 11 6 0.04 0.08 0.01 0.06 0.06 0.02 0.08 0.00 0.01 12 1 -0.22 -0.03 -0.07 -0.28 -0.12 -0.07 -0.17 -0.15 -0.03 13 1 -0.16 0.02 0.09 -0.24 -0.12 -0.01 -0.26 -0.23 -0.13 14 6 0.04 -0.08 -0.01 0.06 -0.06 -0.02 -0.08 0.00 0.01 15 1 -0.16 -0.02 -0.09 -0.24 0.12 0.01 0.26 -0.23 -0.13 16 1 -0.22 0.03 0.07 -0.28 0.12 0.07 0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4947 1786.2859 2655.8845 Red. masses -- 1.8091 8.9571 1.0760 Frc consts -- 1.9671 16.8391 4.4719 IR Inten -- 3.8469 0.5647 1.1849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 2 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 3 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 4 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 5 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 6 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 7 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 8 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.02 0.01 9 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 10 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.02 -0.01 11 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 13 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.32 -0.21 14 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.32 0.22 16 1 -0.32 0.17 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2666.9898 2675.3820 2688.2295 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5278 4.5788 4.6557 IR Inten -- 10.6995 7.1056 94.1567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 2 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 3 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 4 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 5 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 6 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 11 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 12 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 13 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 15 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 16 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 37 38 39 A A A Frequencies -- 2739.8804 2740.8174 2741.5293 Red. masses -- 1.0503 1.0494 1.0472 Frc consts -- 4.6455 4.6444 4.6373 IR Inten -- 25.8403 42.5980 35.2893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 2 1 0.12 -0.01 0.03 0.50 -0.02 0.16 -0.14 0.00 -0.05 3 1 0.00 0.00 -0.05 0.00 0.00 -0.45 0.00 0.00 0.17 4 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 5 1 0.00 0.00 0.05 0.00 0.00 0.45 0.00 0.00 0.18 6 1 0.12 0.01 -0.03 0.50 0.01 -0.16 0.14 0.00 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 11 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 12 1 0.15 -0.08 -0.45 -0.03 0.02 0.10 -0.15 0.08 0.45 13 1 0.16 -0.38 0.29 -0.02 0.05 -0.04 -0.15 0.35 -0.27 14 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 15 1 0.16 0.38 -0.29 -0.02 -0.05 0.04 0.15 0.35 -0.27 16 1 0.15 0.08 0.45 -0.03 -0.02 -0.10 0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.3040 2755.1140 2768.2325 Red. masses -- 1.0469 1.0695 1.0802 Frc consts -- 4.6386 4.7831 4.8769 IR Inten -- 14.1466 73.0778 55.4411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 2 1 0.49 -0.01 0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 3 1 0.00 0.00 -0.42 0.00 0.00 -0.05 0.00 0.00 0.00 4 6 0.03 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 5 1 0.00 0.00 -0.42 0.00 0.00 0.05 0.00 0.00 0.00 6 1 -0.49 -0.01 0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 7 6 0.00 -0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 8 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 9 6 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 10 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.02 0.13 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 -0.06 0.14 -0.11 0.00 -0.01 0.00 0.01 -0.01 0.01 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.14 -0.11 0.00 0.01 0.00 -0.01 -0.01 0.01 16 1 0.04 0.02 0.13 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 391.57719 392.26834 699.45204 X 0.00071 1.00000 0.00000 Y 0.99999 -0.00071 -0.00315 Z 0.00315 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22080 0.12383 Rotational constants (GHZ): 4.60890 4.60078 2.58022 1 imaginary frequencies ignored. Zero-point vibrational energy 355296.6 (Joules/Mol) 84.91792 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.12 528.07 649.94 730.56 979.42 (Kelvin) 1074.35 1117.83 1310.35 1313.70 1351.53 1420.70 1423.65 1509.09 1547.00 1608.24 1644.82 1665.91 1675.18 1688.25 1693.60 1785.14 1810.71 1831.16 1838.73 1843.38 1853.00 1871.28 1903.44 1928.04 1954.57 2570.06 3821.22 3837.20 3849.27 3867.76 3942.07 3943.42 3944.44 3945.56 3963.99 3982.86 Zero-point correction= 0.135325 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106966 Sum of electronic and zero-point Energies= 0.133545 Sum of electronic and thermal Energies= 0.138634 Sum of electronic and thermal Enthalpies= 0.139578 Sum of electronic and thermal Free Energies= 0.105186 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.063 72.385 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.334 14.101 7.078 Vibration 1 0.625 1.879 2.431 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.629809D-49 -49.200791 -113.289008 Total V=0 0.110765D+14 13.044402 30.035845 Vib (Bot) 0.183648D-61 -61.736014 -142.152426 Vib (Bot) 1 0.118276D+01 0.072898 0.167854 Vib (Bot) 2 0.497044D+00 -0.303605 -0.699076 Vib (Bot) 3 0.379087D+00 -0.421262 -0.969991 Vib (Bot) 4 0.321441D+00 -0.492899 -1.134943 Vib (V=0) 0.322982D+01 0.509179 1.172427 Vib (V=0) 1 0.178411D+01 0.251421 0.578918 Vib (V=0) 2 0.120502D+01 0.080994 0.186496 Vib (V=0) 3 0.112746D+01 0.052101 0.119968 Vib (V=0) 4 0.109441D+01 0.039180 0.090216 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069426 11.672784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026784 -0.000072959 0.000013454 2 1 -0.000006036 0.000028289 -0.000015322 3 1 0.000014004 -0.000003523 -0.000016043 4 6 -0.000026915 0.000072896 0.000013491 5 1 0.000013996 0.000003553 -0.000016048 6 1 -0.000005989 -0.000028300 -0.000015312 7 6 -0.000029614 -0.000052636 0.000016303 8 1 0.000009832 0.000009387 -0.000002766 9 6 -0.000029695 0.000052585 0.000016280 10 1 0.000009845 -0.000009364 -0.000002769 11 6 0.000038866 0.000007487 0.000008190 12 1 0.000001274 -0.000002864 -0.000004536 13 1 -0.000001470 0.000004796 0.000000689 14 6 0.000038885 -0.000007416 0.000008209 15 1 -0.000001449 -0.000004801 0.000000707 16 1 0.000001249 0.000002869 -0.000004527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072959 RMS 0.000023764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062121 RMS 0.000013429 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03260 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24309 0.24743 0.25317 0.25328 Eigenvalues --- 0.25401 0.25422 0.26115 0.27131 0.27485 Eigenvalues --- 0.27923 0.33252 0.34587 0.35933 0.37468 Eigenvalues --- 0.43486 0.71419 Eigenvalue 1 is -9.47D-05 should be greater than 0.000000 Eigenvector: D40 D43 D39 D37 D38 1 0.24197 0.23750 0.23750 0.23504 0.23504 D42 D36 D41 D35 D12 1 0.23303 0.23057 0.23057 0.22811 -0.16980 Angle between quadratic step and forces= 51.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007745 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09005 0.00003 0.00000 0.00015 0.00015 2.09020 R2 2.09937 -0.00001 0.00000 -0.00006 -0.00006 2.09932 R3 2.83520 -0.00003 0.00000 -0.00004 -0.00004 2.83516 R4 2.91026 -0.00005 0.00000 -0.00015 -0.00015 2.91011 R5 2.09937 -0.00001 0.00000 -0.00006 -0.00006 2.09932 R6 2.09005 0.00003 0.00000 0.00015 0.00015 2.09020 R7 2.83520 -0.00003 0.00000 -0.00004 -0.00004 2.83516 R8 2.91026 -0.00005 0.00000 -0.00015 -0.00015 2.91010 R9 2.04911 0.00001 0.00000 0.00006 0.00006 2.04916 R10 2.52780 -0.00006 0.00000 -0.00008 -0.00008 2.52771 R11 2.04911 0.00001 0.00000 0.00006 0.00006 2.04916 R12 2.09313 0.00000 0.00000 0.00003 0.00003 2.09317 R13 2.08959 0.00000 0.00000 0.00002 0.00002 2.08961 R14 2.91158 -0.00004 0.00000 -0.00008 -0.00008 2.91150 R15 2.08959 0.00000 0.00000 0.00002 0.00002 2.08961 R16 2.09313 0.00000 0.00000 0.00003 0.00003 2.09317 A1 1.85025 0.00000 0.00000 0.00003 0.00003 1.85028 A2 1.93873 0.00000 0.00000 -0.00002 -0.00002 1.93871 A3 1.91287 -0.00001 0.00000 -0.00010 -0.00010 1.91277 A4 1.89646 -0.00001 0.00000 -0.00013 -0.00013 1.89633 A5 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A6 1.95128 0.00001 0.00000 0.00004 0.00004 1.95132 A7 1.85026 0.00000 0.00000 0.00003 0.00003 1.85029 A8 1.89647 -0.00001 0.00000 -0.00012 -0.00012 1.89634 A9 1.91131 0.00001 0.00000 0.00019 0.00019 1.91149 A10 1.93874 0.00000 0.00000 -0.00002 -0.00002 1.93872 A11 1.91287 -0.00001 0.00000 -0.00010 -0.00010 1.91277 A12 1.95127 0.00001 0.00000 0.00003 0.00003 1.95130 A13 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A14 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09098 A15 2.15208 0.00000 0.00000 0.00005 0.00005 2.15213 A16 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09098 A17 2.04007 0.00000 0.00000 -0.00001 -0.00001 2.04006 A18 2.15208 0.00000 0.00000 0.00005 0.00005 2.15214 A19 1.89401 0.00000 0.00000 -0.00001 -0.00001 1.89400 A20 1.90172 0.00001 0.00000 0.00006 0.00006 1.90178 A21 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A22 1.84891 0.00000 0.00000 -0.00001 -0.00001 1.84890 A23 1.89687 0.00001 0.00000 0.00003 0.00003 1.89690 A24 1.91367 0.00000 0.00000 -0.00004 -0.00004 1.91363 A25 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00237 A26 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A27 1.89401 0.00000 0.00000 -0.00001 -0.00001 1.89400 A28 1.91367 0.00000 0.00000 -0.00004 -0.00004 1.91363 A29 1.89687 0.00001 0.00000 0.00003 0.00003 1.89690 A30 1.84891 0.00000 0.00000 -0.00001 -0.00001 1.84890 D1 0.27735 0.00000 0.00000 0.00015 0.00015 0.27749 D2 -2.86807 0.00000 0.00000 0.00007 0.00007 -2.86800 D3 -1.75149 0.00001 0.00000 0.00020 0.00020 -1.75130 D4 1.38627 0.00001 0.00000 0.00013 0.00013 1.38639 D5 2.42022 0.00000 0.00000 0.00002 0.00002 2.42025 D6 -0.72520 0.00000 0.00000 -0.00005 -0.00005 -0.72525 D7 2.84375 0.00000 0.00000 -0.00005 -0.00005 2.84370 D8 -1.28676 0.00000 0.00000 -0.00008 -0.00008 -1.28683 D9 0.71883 0.00000 0.00000 -0.00006 -0.00006 0.71877 D10 -1.41661 0.00001 0.00000 0.00003 0.00003 -1.41658 D11 0.73607 0.00000 0.00000 0.00001 0.00001 0.73608 D12 2.74166 0.00000 0.00000 0.00002 0.00002 2.74168 D13 0.68622 0.00000 0.00000 0.00002 0.00002 0.68624 D14 2.83890 0.00000 0.00000 0.00000 0.00000 2.83890 D15 -1.43870 0.00000 0.00000 0.00001 0.00001 -1.43869 D16 -1.38625 -0.00001 0.00000 -0.00011 -0.00011 -1.38636 D17 1.75152 -0.00001 0.00000 -0.00018 -0.00018 1.75134 D18 2.86809 0.00000 0.00000 -0.00006 -0.00006 2.86802 D19 -0.27733 0.00000 0.00000 -0.00013 -0.00013 -0.27746 D20 0.72521 0.00000 0.00000 0.00006 0.00006 0.72527 D21 -2.42020 0.00000 0.00000 0.00000 0.00000 -2.42021 D22 -2.74174 0.00000 0.00000 -0.00010 -0.00010 -2.74184 D23 -0.73615 0.00000 0.00000 -0.00008 -0.00008 -0.73623 D24 1.41653 -0.00001 0.00000 -0.00011 -0.00011 1.41642 D25 -0.71891 0.00000 0.00000 -0.00001 -0.00001 -0.71892 D26 1.28668 0.00000 0.00000 0.00000 0.00000 1.28668 D27 -2.84382 0.00000 0.00000 -0.00002 -0.00002 -2.84384 D28 1.43861 0.00000 0.00000 -0.00009 -0.00009 1.43853 D29 -2.83898 0.00000 0.00000 -0.00007 -0.00007 -2.83905 D30 -0.68630 0.00000 0.00000 -0.00010 -0.00010 -0.68640 D31 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D32 -3.13750 0.00000 0.00000 0.00008 0.00008 -3.13743 D33 3.13751 0.00000 0.00000 -0.00007 -0.00007 3.13744 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D36 -2.14622 0.00000 0.00000 0.00003 0.00003 -2.14619 D37 2.12341 0.00000 0.00000 0.00005 0.00005 2.12346 D38 -2.12330 0.00000 0.00000 0.00006 0.00006 -2.12324 D39 2.01362 0.00000 0.00000 0.00003 0.00003 2.01365 D40 0.00006 0.00000 0.00000 0.00006 0.00006 0.00011 D41 2.14633 0.00000 0.00000 0.00008 0.00008 2.14641 D42 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D43 -2.01350 0.00000 0.00000 0.00008 0.00008 -2.01343 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.868627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1109 -DE/DX = 0.0 ! ! R6 R(4,6) 1.106 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5003 -DE/DX = 0.0 ! ! R8 R(4,11) 1.54 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3377 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1058 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5407 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1058 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0118 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0812 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5995 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.6592 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5096 -DE/DX = 0.0 ! ! A6 A(7,1,14) 111.8002 -DE/DX = 0.0 ! ! A7 A(5,4,6) 106.0118 -DE/DX = 0.0 ! ! A8 A(5,4,9) 108.6595 -DE/DX = 0.0 ! ! A9 A(5,4,11) 109.5098 -DE/DX = 0.0 ! ! A10 A(6,4,9) 111.0814 -DE/DX = 0.0 ! ! A11 A(6,4,11) 109.5996 -DE/DX = 0.0 ! ! A12 A(9,4,11) 111.7995 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.8873 -DE/DX = 0.0 ! ! A14 A(1,7,9) 119.807 -DE/DX = 0.0 ! ! A15 A(8,7,9) 123.3053 -DE/DX = 0.0 ! ! A16 A(4,9,7) 119.8068 -DE/DX = 0.0 ! ! A17 A(4,9,10) 116.8874 -DE/DX = 0.0 ! ! A18 A(7,9,10) 123.3054 -DE/DX = 0.0 ! ! A19 A(4,11,12) 108.5186 -DE/DX = 0.0 ! ! A20 A(4,11,13) 108.9604 -DE/DX = 0.0 ! ! A21 A(4,11,14) 114.7286 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9349 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6828 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6455 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7289 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.9602 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.5187 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6454 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6827 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9348 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) 15.8909 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) -164.3286 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -100.3532 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 79.4273 -DE/DX = 0.0 ! ! D5 D(14,1,7,8) 138.6687 -DE/DX = 0.0 ! ! D6 D(14,1,7,9) -41.5508 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 162.9347 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -73.7257 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 41.186 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -81.1658 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 42.1738 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 157.0855 -DE/DX = 0.0 ! ! D13 D(7,1,14,11) 39.3174 -DE/DX = 0.0 ! ! D14 D(7,1,14,15) 162.657 -DE/DX = 0.0 ! ! D15 D(7,1,14,16) -82.4313 -DE/DX = 0.0 ! ! D16 D(5,4,9,7) -79.4264 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 100.3545 -DE/DX = 0.0 ! ! D18 D(6,4,9,7) 164.3292 -DE/DX = 0.0 ! ! D19 D(6,4,9,10) -15.8899 -DE/DX = 0.0 ! ! D20 D(11,4,9,7) 41.5517 -DE/DX = 0.0 ! ! D21 D(11,4,9,10) -138.6674 -DE/DX = 0.0 ! ! D22 D(5,4,11,12) -157.0903 -DE/DX = 0.0 ! ! D23 D(5,4,11,13) -42.1784 -DE/DX = 0.0 ! ! D24 D(5,4,11,14) 81.1612 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) -41.1905 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) 73.7213 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) -162.939 -DE/DX = 0.0 ! ! D28 D(9,4,11,12) 82.4266 -DE/DX = 0.0 ! ! D29 D(9,4,11,13) -162.6616 -DE/DX = 0.0 ! ! D30 D(9,4,11,14) -39.322 -DE/DX = 0.0 ! ! D31 D(1,7,9,4) 0.0004 -DE/DX = 0.0 ! ! D32 D(1,7,9,10) -179.7658 -DE/DX = 0.0 ! ! D33 D(8,7,9,4) 179.7662 -DE/DX = 0.0 ! ! D34 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D35 D(4,11,14,1) 0.0032 -DE/DX = 0.0 ! ! D36 D(4,11,14,15) -122.9691 -DE/DX = 0.0 ! ! D37 D(4,11,14,16) 121.6624 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -121.6559 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3718 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0033 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 122.9755 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0032 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H10|FM1914|31-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.0882706339,1.4146765707,0.3176140134|H,0.0998 361755,2.4746116288,0.001931396|H,0.1747584139,1.4238350385,1.42514441 97|C,0.0907368456,-1.4145324278,0.3175540189|H,0.1772193636,-1.4235679 48,1.4250854916|H,0.1041582614,-2.4744371238,0.0018435987|C,1.26085409 82,0.6699303022,-0.2492854854|H,2.0777524611,1.2660631922,-0.640560278 9|C,1.2620230415,-0.6677207155,-0.2493103197|H,2.0799615044,-1.2624112 6,-0.6406065489|C,-1.2483946543,-0.7714584986,-0.088538876|H,-1.515781 5439,-1.126453766,-1.1031060273|H,-2.0440730257,-1.143946537,0.5829241 273|C,-1.2497486777,0.7692816128,-0.0884657227|H,-2.0460429341,1.14030 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 14:47:02 2017.