Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5168. 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 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butad iene_TS_Guess_2_Berny(AM1).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------- Ethene_Butadiene_TS_Guess_2_Berny(AM1) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80583 -0.84496 0.56873 H -1.06395 -1.59743 0.26916 H -2.8009 -1.25051 0.7961 C -1.5231 0.44805 0.64933 H -2.26499 1.20053 0.9489 H -0.52803 0.8536 0.42196 C -2.55234 -1.56011 -1.39204 H -1.50598 -1.36448 -1.65969 H -2.85396 -2.61434 -1.44239 C -3.40521 -0.59865 -1.03067 H -4.4481 -0.85776 -0.7721 C -3.09548 0.81423 -0.93676 H -3.94236 1.44929 -0.61876 C -1.90997 1.37018 -1.19729 H -1.03324 0.79197 -1.51637 H -1.74348 2.4513 -1.10572 Add virtual bond connecting atoms H8 and H2 Dist= 3.77D+00. Add virtual bond connecting atoms C10 and H3 Dist= 3.84D+00. Add virtual bond connecting atoms C12 and H5 Dist= 3.96D+00. Add virtual bond connecting atoms C14 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms H15 and H6 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.9925 calculate D2E/DX2 analytically ! ! R5 R(3,10) 2.0315 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.1 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.0963 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.004 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3351 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1053 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4495 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1053 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3351 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0976 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5476 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.725 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7274 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 91.9534 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 87.9866 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 122.725 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 122.7274 calculate D2E/DX2 analytically ! ! A8 A(1,4,14) 109.6 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.5476 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 79.3137 calculate D2E/DX2 analytically ! ! A11 A(6,4,14) 79.789 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 84.0312 calculate D2E/DX2 analytically ! ! A13 A(4,6,15) 87.735 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 114.957 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 123.1362 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 121.9068 calculate D2E/DX2 analytically ! ! A17 A(2,8,7) 87.3974 calculate D2E/DX2 analytically ! ! A18 A(3,10,7) 79.7639 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 89.7187 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 101.0083 calculate D2E/DX2 analytically ! ! A21 A(7,10,11) 119.8189 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 125.663 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 114.5181 calculate D2E/DX2 analytically ! ! A24 A(5,12,10) 108.8169 calculate D2E/DX2 analytically ! ! A25 A(5,12,13) 86.4957 calculate D2E/DX2 analytically ! ! A26 A(5,12,14) 75.3456 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 114.5178 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 125.6627 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 119.8195 calculate D2E/DX2 analytically ! ! A30 A(4,14,12) 78.9966 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 82.9442 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 109.3405 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 123.1365 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 121.9068 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 114.9567 calculate D2E/DX2 analytically ! ! A36 A(6,15,14) 84.4906 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 91.7917 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -88.2083 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -102.0702 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 77.9298 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,14) 90.2953 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,14) -89.7047 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -54.0052 calculate D2E/DX2 analytically ! ! D12 D(1,3,10,7) 67.578 calculate D2E/DX2 analytically ! ! D13 D(1,3,10,11) -172.0112 calculate D2E/DX2 analytically ! ! D14 D(1,3,10,12) -57.0623 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,12) -71.7078 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,12) 108.2922 calculate D2E/DX2 analytically ! ! D17 D(14,4,5,12) 34.8221 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,15) 81.7124 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,15) -98.2876 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,15) -25.1101 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,12) 55.8206 calculate D2E/DX2 analytically ! ! D22 D(1,4,14,15) -69.9958 calculate D2E/DX2 analytically ! ! D23 D(1,4,14,16) 175.9791 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,12) -65.2967 calculate D2E/DX2 analytically ! ! D25 D(5,4,14,15) 168.8869 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,16) 54.8618 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,12) 177.0852 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,15) 51.2688 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,16) -62.7563 calculate D2E/DX2 analytically ! ! D30 D(4,5,12,10) 57.3719 calculate D2E/DX2 analytically ! ! D31 D(4,5,12,13) 172.103 calculate D2E/DX2 analytically ! ! D32 D(4,5,12,14) -65.8262 calculate D2E/DX2 analytically ! ! D33 D(4,6,15,14) 53.3924 calculate D2E/DX2 analytically ! ! D34 D(9,7,8,2) -90.7738 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,2) 89.2262 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,3) -96.272 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,3) 83.728 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D42 D(3,10,12,5) 0.0699 calculate D2E/DX2 analytically ! ! D43 D(3,10,12,13) -94.7743 calculate D2E/DX2 analytically ! ! D44 D(3,10,12,14) 85.2257 calculate D2E/DX2 analytically ! ! D45 D(7,10,12,5) -85.1559 calculate D2E/DX2 analytically ! ! D46 D(7,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D47 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,5) 94.8441 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D51 D(5,12,14,4) 28.9114 calculate D2E/DX2 analytically ! ! D52 D(5,12,14,15) 102.8676 calculate D2E/DX2 analytically ! ! D53 D(5,12,14,16) -77.1324 calculate D2E/DX2 analytically ! ! D54 D(10,12,14,4) -73.9562 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,4) 106.0438 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D60 D(4,14,15,6) -25.0063 calculate D2E/DX2 analytically ! ! D61 D(12,14,15,6) -96.9184 calculate D2E/DX2 analytically ! ! D62 D(16,14,15,6) 83.0816 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805832 -0.844956 0.568728 2 1 0 -1.063947 -1.597432 0.269159 3 1 0 -2.800902 -1.250508 0.796101 4 6 0 -1.523101 0.448051 0.649330 5 1 0 -2.264986 1.200527 0.948899 6 1 0 -0.528031 0.853603 0.421957 7 6 0 -2.552343 -1.560114 -1.392044 8 1 0 -1.505975 -1.364478 -1.659694 9 1 0 -2.853961 -2.614343 -1.442389 10 6 0 -3.405207 -0.598648 -1.030666 11 1 0 -4.448100 -0.857760 -0.772097 12 6 0 -3.095480 0.814233 -0.936762 13 1 0 -3.942359 1.449288 -0.618765 14 6 0 -1.909968 1.370184 -1.197290 15 1 0 -1.033240 0.791972 -1.516372 16 1 0 -1.743479 2.451298 -1.105716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130576 2.130592 0.000000 5 H 2.130576 3.119794 2.513588 1.098342 0.000000 6 H 2.130592 2.513588 3.119809 1.098332 1.847982 7 C 2.216609 2.230765 2.223874 3.042905 3.630939 8 H 2.307745 1.992519 2.778625 2.935498 3.736323 9 H 2.876439 2.677248 2.621775 3.940145 4.540747 10 C 2.275242 2.858079 2.031547 2.731353 2.907887 11 H 2.963031 3.617157 2.307977 3.504457 3.458953 12 C 2.585073 3.376019 2.711595 2.263218 2.096344 13 H 3.352378 4.284409 3.254791 2.909183 2.309335 14 C 2.834874 3.416573 3.411070 2.100000 2.181960 15 H 2.761174 2.983005 3.555825 2.246889 2.785979 16 H 3.697695 4.329465 4.293998 2.672406 2.461269 6 7 8 9 10 6 H 0.000000 7 C 3.635170 0.000000 8 H 3.195236 1.097632 0.000000 9 H 4.573006 1.097683 1.851067 0.000000 10 C 3.535150 1.335061 2.142254 2.129887 0.000000 11 H 4.440886 2.114599 3.114593 2.464986 1.105270 12 C 2.905076 2.477863 2.792121 3.474065 1.449476 13 H 3.618781 3.403909 3.864813 4.286731 2.156904 14 C 2.190563 3.006197 2.802750 4.102152 2.477862 15 H 2.004035 2.802755 2.212306 3.863093 2.792125 16 H 2.522644 4.102154 3.863088 5.196850 3.474067 11 12 13 14 15 11 H 0.000000 12 C 2.156908 0.000000 13 H 2.366802 1.105269 0.000000 14 C 3.403915 1.335064 2.114606 0.000000 15 H 3.864819 2.142260 3.114600 1.097631 0.000000 16 H 4.286740 2.129891 2.464999 1.097685 1.851065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348609 1.389513 -0.255863 2 1 0 -0.881500 1.878549 0.570712 3 1 0 -0.987246 1.094332 -1.099276 4 6 0 0.959482 1.173076 -0.237029 5 1 0 1.492373 0.684040 -1.063604 6 1 0 1.598119 1.468257 0.606384 7 6 0 -1.617182 -0.227411 0.574579 8 1 0 -1.166441 0.141771 1.504812 9 1 0 -2.702470 -0.082629 0.496491 10 6 0 -0.911362 -0.810506 -0.397124 11 1 0 -1.422003 -1.162319 -1.312053 12 6 0 0.519350 -1.042334 -0.379849 13 1 0 0.914160 -1.540863 -1.283847 14 6 0 1.350099 -0.708217 0.610412 15 1 0 1.017227 -0.212061 1.531183 16 1 0 2.427107 -0.913804 0.558436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8418607 3.9099156 2.7527697 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.658775549200 2.625798357145 -0.483511278678 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.665793520482 3.549942954239 1.078488957105 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.865624015544 2.067987251931 -2.077330525515 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.813158859730 2.216792424044 -0.447919445099 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.820176852244 1.292647834078 -2.009919695462 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 3.020007349471 2.774603534127 1.145899813699 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -3.056031254845 -0.429744597020 1.085797481249 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -2.204254160527 0.267907834157 2.843682063535 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 -5.106927717042 -0.156146251977 0.938232201278 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 -1.722224994494 -1.531634333096 -0.750454681614 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 -2.687196314468 -2.196463645839 -2.479421492388 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 0.981429855034 -1.969725488391 -0.717810540361 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 1.727512947063 -2.911808988315 -2.426119364619 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.551318169531 -1.338335547838 1.153511765943 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.922280593934 -0.400736873885 2.893516894229 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.586567470819 -1.726838537587 1.055291339501 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2677445161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.165959031305 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0077 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 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= 48 RMS=1.67D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=3.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.09D-04 Max=4.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.92D-05 Max=6.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.50D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.97D-06 Max=1.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.67D-07 Max=2.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=4.09D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.89D-09 Max=4.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -- -1.41958 -1.16235 -1.13925 -0.89608 -0.78726 Alpha occ. eigenvalues -- -0.70466 -0.63073 -0.58409 -0.54393 -0.52215 Alpha occ. eigenvalues -- -0.51392 -0.45482 -0.45301 -0.43756 -0.41868 Alpha occ. eigenvalues -- -0.33777 -0.31472 Alpha virt. eigenvalues -- 0.01643 0.06817 0.08921 0.14352 0.14367 Alpha virt. eigenvalues -- 0.15545 0.15714 0.16502 0.17234 0.18483 Alpha virt. eigenvalues -- 0.18686 0.19670 0.20647 0.20961 0.21470 Alpha virt. eigenvalues -- 0.21833 0.22732 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.41958 -1.16235 -1.13925 -0.89608 -0.78726 1 1 C 1S 0.32266 -0.13936 0.51737 -0.08416 -0.44630 2 1PX 0.05976 -0.15023 0.10464 -0.04863 0.26521 3 1PY -0.07430 -0.02628 0.00276 0.00557 -0.05292 4 1PZ 0.00963 0.00294 0.00845 0.06874 -0.01112 5 2 H 1S 0.10731 -0.01571 0.18725 0.02335 -0.29136 6 3 H 1S 0.13277 0.01207 0.17106 -0.05684 -0.25954 7 4 C 1S 0.32629 -0.35336 0.40078 -0.02987 0.45199 8 1PX -0.08032 0.01408 -0.16304 0.07532 0.27041 9 1PY -0.05343 0.02113 0.08831 -0.02442 -0.03043 10 1PZ 0.00994 -0.01271 -0.00598 0.07205 0.00713 11 5 H 1S 0.13144 -0.14612 0.08654 -0.02138 0.26955 12 6 H 1S 0.10881 -0.14414 0.11714 0.05282 0.28804 13 7 C 1S 0.31494 0.50936 0.09199 0.41297 0.05808 14 1PX 0.08939 0.04107 -0.00851 -0.07465 -0.01995 15 1PY -0.02073 -0.06573 0.05725 0.04873 -0.13576 16 1PZ -0.07467 -0.10246 -0.00350 0.09704 -0.05968 17 8 H 1S 0.11845 0.14885 0.04883 0.21920 -0.04729 18 9 H 1S 0.08654 0.18027 0.04331 0.21076 0.02574 19 10 C 1S 0.42204 0.44069 -0.10226 -0.28330 0.16871 20 1PX 0.06102 -0.14105 -0.11112 -0.22134 -0.09461 21 1PY 0.05475 0.05231 0.08374 0.11359 -0.05411 22 1PZ 0.06374 0.09732 0.00783 0.19340 0.00875 23 11 H 1S 0.12065 0.15448 -0.03204 -0.16690 0.10005 24 12 C 1S 0.43618 -0.12090 -0.41952 -0.30215 -0.12842 25 1PX -0.03258 -0.19476 -0.06046 0.23058 -0.08185 26 1PY 0.07538 -0.03713 0.02740 0.04308 0.05298 27 1PZ 0.06664 -0.05967 -0.08037 0.19301 -0.05213 28 13 H 1S 0.12531 -0.04728 -0.14709 -0.17483 -0.05753 29 14 C 1S 0.34140 -0.33778 -0.37712 0.39474 -0.09732 30 1PX -0.08992 -0.00077 0.05994 0.08799 0.04136 31 1PY 0.01453 -0.02447 0.08182 0.03518 0.13075 32 1PZ -0.08283 0.05540 0.08299 0.10422 0.03146 33 15 H 1S 0.12764 -0.11621 -0.09500 0.21711 0.00664 34 16 H 1S 0.09634 -0.13172 -0.12964 0.20419 -0.02938 6 7 8 9 10 O O O O O Eigenvalues -- -0.70466 -0.63073 -0.58409 -0.54393 -0.52215 1 1 C 1S -0.08762 0.04548 0.01477 -0.03767 -0.01580 2 1PX 0.05937 -0.07784 0.01637 -0.24119 -0.34720 3 1PY 0.00160 0.02602 0.22774 -0.14164 0.06658 4 1PZ 0.03525 -0.16692 0.33801 -0.18802 0.15518 5 2 H 1S -0.01914 -0.03066 0.26031 -0.05692 0.23227 6 3 H 1S -0.09697 0.15689 -0.21595 0.22014 0.04108 7 4 C 1S 0.09589 0.00581 0.00817 -0.03206 -0.00107 8 1PX 0.04351 0.06216 0.04598 0.19452 0.37034 9 1PY -0.01660 -0.00975 0.22465 -0.20614 -0.02949 10 1PZ -0.06509 -0.16629 0.34369 -0.17643 0.10376 11 5 H 1S 0.10922 0.13617 -0.22277 0.21916 0.11062 12 6 H 1S 0.00352 -0.05890 0.26036 -0.04827 0.21706 13 7 C 1S 0.26934 0.03449 0.00488 0.00670 -0.02223 14 1PX -0.12571 -0.31111 -0.13738 -0.00005 0.40994 15 1PY 0.12048 0.00581 0.05707 0.25457 -0.01266 16 1PZ 0.26762 -0.16452 0.18986 0.27303 -0.10539 17 8 H 1S 0.24546 -0.17171 0.12020 0.24367 0.04172 18 9 H 1S 0.20416 0.23069 0.09829 0.01959 -0.33058 19 10 C 1S -0.31387 -0.01205 0.02925 -0.03435 0.03872 20 1PX 0.14674 -0.31272 0.05734 0.28967 -0.04310 21 1PY 0.00744 -0.02144 -0.24357 0.02660 0.18079 22 1PZ 0.11171 -0.26298 -0.19746 -0.21969 0.20426 23 11 H 1S -0.24118 0.24210 0.16832 0.01852 -0.13929 24 12 C 1S 0.31580 -0.02096 0.04679 -0.04287 -0.01495 25 1PX 0.15211 0.29364 -0.12091 -0.25892 0.10267 26 1PY -0.05972 -0.12744 -0.22336 0.09747 -0.00278 27 1PZ -0.11469 -0.24899 -0.20301 -0.25846 -0.13061 28 13 H 1S 0.24990 0.23560 0.18266 0.04049 0.10186 29 14 C 1S -0.26761 0.05072 -0.00095 0.00115 -0.06762 30 1PX -0.13991 0.31751 0.13385 0.14546 0.24407 31 1PY -0.08147 -0.10929 0.00480 0.22731 -0.00810 32 1PZ -0.28213 -0.14882 0.19149 0.25924 -0.17830 33 15 H 1S -0.25596 -0.16954 0.11801 0.21110 -0.19556 34 16 H 1S -0.19519 0.25208 0.08895 0.07395 0.16267 11 12 13 14 15 O O O O O Eigenvalues -- -0.51392 -0.45482 -0.45301 -0.43756 -0.41868 1 1 C 1S 0.01115 0.03597 0.04218 -0.00239 0.01554 2 1PX 0.35703 -0.12170 -0.11222 -0.00433 0.00649 3 1PY -0.05223 0.29483 0.13453 -0.02216 0.18261 4 1PZ -0.07621 -0.13054 -0.26093 0.05280 0.38991 5 2 H 1S -0.18947 0.11796 -0.06540 0.01685 0.36462 6 3 H 1S -0.12335 0.07277 0.20273 -0.02424 -0.33777 7 4 C 1S 0.02087 0.05294 0.01914 -0.00308 -0.01768 8 1PX -0.32762 0.22008 0.15814 0.00317 -0.03172 9 1PY 0.08876 0.17252 0.20161 0.00864 -0.21072 10 1PZ -0.15700 -0.29062 -0.04247 0.10953 -0.36206 11 5 H 1S -0.04605 0.22256 0.01183 -0.07688 0.33560 12 6 H 1S -0.21009 -0.02152 0.13288 0.07073 -0.35337 13 7 C 1S 0.06215 -0.02186 0.03592 -0.00479 -0.01153 14 1PX 0.25911 -0.00818 -0.12146 -0.28015 -0.08655 15 1PY -0.12147 -0.13067 -0.22333 0.08100 -0.09725 16 1PZ 0.15426 0.28365 -0.20219 -0.12742 -0.14084 17 8 H 1S 0.16905 0.15263 -0.25089 -0.21486 -0.15644 18 9 H 1S -0.19374 -0.03679 0.12395 0.28551 0.07471 19 10 C 1S 0.03014 0.06149 -0.06585 0.04465 0.01455 20 1PX 0.06632 0.02801 0.06812 0.38828 0.00202 21 1PY -0.05317 -0.36297 -0.03602 0.07494 -0.04158 22 1PZ 0.19323 0.00058 0.35992 0.07485 0.11655 23 11 H 1S -0.11846 0.13555 -0.32824 -0.22376 -0.08388 24 12 C 1S -0.04005 -0.03841 0.08493 0.03970 -0.00523 25 1PX -0.08264 -0.11406 -0.12575 -0.33926 -0.05958 26 1PY -0.17815 -0.15013 -0.29762 0.20370 0.06249 27 1PZ -0.17482 0.36806 -0.09173 0.11114 -0.10441 28 13 H 1S 0.12979 -0.26625 0.20676 -0.26523 0.04276 29 14 C 1S 0.01945 0.03589 -0.02465 -0.00366 0.00525 30 1PX 0.38908 -0.02731 -0.06114 0.30387 0.00171 31 1PY -0.15283 -0.30336 -0.05503 -0.04265 0.12432 32 1PZ 0.09926 -0.06373 0.33407 -0.17646 0.11548 33 15 H 1S -0.06528 -0.15026 0.22111 -0.26768 0.11812 34 16 H 1S 0.33796 0.06136 -0.07172 0.30326 -0.02176 16 17 18 19 20 O O V V V Eigenvalues -- -0.33777 -0.31472 0.01643 0.06817 0.08921 1 1 C 1S -0.08827 -0.03492 0.00126 0.02222 -0.01180 2 1PX 0.08215 0.12659 0.03950 -0.11635 0.02783 3 1PY 0.01896 0.54251 0.12037 -0.52986 0.26777 4 1PZ 0.07941 -0.22567 -0.09756 0.22969 -0.16008 5 2 H 1S -0.00411 -0.00023 -0.05694 -0.02635 -0.02864 6 3 H 1S -0.13063 -0.03884 -0.01485 0.00386 -0.01047 7 4 C 1S 0.06361 -0.06878 0.00795 -0.02492 0.01053 8 1PX 0.05873 0.01935 -0.02438 0.07111 -0.07083 9 1PY 0.23467 0.47477 -0.00929 0.54258 -0.29357 10 1PZ -0.17076 -0.16848 -0.02552 -0.24893 0.15683 11 5 H 1S 0.08819 -0.08652 -0.02905 -0.01373 0.00948 12 6 H 1S -0.00656 -0.01646 -0.06917 0.02666 0.06248 13 7 C 1S 0.01368 0.03830 0.01220 -0.01889 0.01163 14 1PX 0.09809 0.04479 0.09414 0.02412 0.05673 15 1PY 0.51843 0.00348 0.51873 0.14531 0.35231 16 1PZ -0.24810 0.00821 -0.24266 -0.05098 -0.17557 17 8 H 1S 0.01021 0.05115 0.01594 -0.05197 0.03286 18 9 H 1S -0.00473 -0.02624 -0.00715 0.02403 -0.01692 19 10 C 1S 0.01547 0.03567 0.00456 -0.00845 0.00350 20 1PX 0.06984 0.03438 -0.06079 -0.01836 -0.08905 21 1PY 0.43829 0.20920 -0.33142 -0.35948 -0.39072 22 1PZ -0.20571 -0.06445 0.16496 0.15512 0.19348 23 11 H 1S 0.00670 -0.00843 -0.00080 0.02013 -0.01087 24 12 C 1S 0.00700 0.04369 0.00207 0.00668 -0.00374 25 1PX -0.03948 0.07209 -0.06470 0.10311 0.04072 26 1PY -0.22373 0.42467 -0.36558 0.28013 0.41486 27 1PZ 0.12422 -0.16425 0.17462 -0.10908 -0.21132 28 13 H 1S -0.00793 -0.00703 0.00209 -0.00637 0.00315 29 14 C 1S 0.00969 0.04946 0.00965 0.00722 -0.00645 30 1PX -0.08435 0.00488 0.08141 -0.00544 -0.06800 31 1PY -0.40690 0.27960 0.50626 -0.03118 -0.39857 32 1PZ 0.20438 -0.11481 -0.23349 -0.00338 0.19793 33 15 H 1S 0.02410 0.05910 0.00434 0.06804 -0.04418 34 16 H 1S -0.00742 -0.01601 -0.00220 -0.00226 0.00287 21 22 23 24 25 V V V V V Eigenvalues -- 0.14352 0.14367 0.15545 0.15714 0.16502 1 1 C 1S -0.01231 0.05258 0.05294 0.02861 0.01785 2 1PX -0.02975 -0.00781 -0.03488 -0.00625 -0.00642 3 1PY -0.02221 0.05645 -0.00374 0.19519 0.01961 4 1PZ 0.00845 -0.01458 -0.09744 0.38398 0.00332 5 2 H 1S 0.00705 -0.05558 0.01791 -0.40035 -0.03701 6 3 H 1S 0.00193 -0.04956 -0.14102 0.33228 -0.01019 7 4 C 1S 0.04129 -0.01804 -0.07024 0.00935 -0.04624 8 1PX 0.02114 0.01649 -0.06461 0.03389 -0.01521 9 1PY 0.03595 -0.02889 -0.07973 0.18212 -0.01291 10 1PZ -0.02421 0.02859 -0.09472 0.40905 0.01884 11 5 H 1S -0.04738 0.02198 -0.01834 0.36733 0.05620 12 6 H 1S -0.03089 -0.00269 0.18294 -0.38155 0.03097 13 7 C 1S 0.09968 -0.03826 0.26750 0.09236 -0.39955 14 1PX -0.07428 0.33422 0.06230 0.01924 0.16127 15 1PY 0.03042 0.07689 0.00980 0.00893 -0.06122 16 1PZ 0.05055 0.26660 0.04727 0.01371 -0.07957 17 8 H 1S -0.09780 -0.34741 -0.29593 -0.08532 0.30845 18 9 H 1S -0.16215 0.37187 -0.15507 -0.05638 0.44535 19 10 C 1S -0.24491 0.02625 -0.31207 -0.08184 0.05858 20 1PX -0.17744 0.33465 0.03566 0.01379 -0.07289 21 1PY 0.07568 0.07474 0.05034 -0.01056 0.06598 22 1PZ 0.10065 0.25394 0.09406 0.00531 0.10850 23 11 H 1S 0.23691 0.37424 0.36742 0.06174 0.02661 24 12 C 1S 0.03080 -0.23856 0.31838 0.06982 0.02812 25 1PX -0.29351 0.19258 0.02947 -0.01004 0.08337 26 1PY 0.17321 0.01360 -0.05835 -0.00211 0.03921 27 1PZ 0.24613 0.09501 -0.08163 -0.04554 0.12072 28 13 H 1S 0.36799 0.22102 -0.36223 -0.10336 0.05661 29 14 C 1S -0.04608 0.10398 -0.29526 -0.05931 -0.37923 30 1PX -0.30144 0.08916 0.06448 -0.01540 -0.17658 31 1PY 0.18236 -0.00054 -0.03446 -0.01567 -0.00687 32 1PZ 0.26257 0.05183 -0.05987 -0.01394 -0.08336 33 15 H 1S -0.34624 -0.09410 0.32544 0.07133 0.28466 34 16 H 1S 0.38041 -0.17660 0.16755 0.05645 0.43116 26 27 28 29 30 V V V V V Eigenvalues -- 0.17234 0.18483 0.18686 0.19670 0.20647 1 1 C 1S 0.36966 -0.01134 0.06726 -0.33242 0.12002 2 1PX -0.12644 0.02324 -0.06377 0.29666 -0.10683 3 1PY 0.03763 -0.02468 0.00516 -0.04614 0.02559 4 1PZ 0.03336 0.02456 -0.01901 0.02699 0.01726 5 2 H 1S -0.38396 0.00817 -0.05832 0.34541 -0.13394 6 3 H 1S -0.34000 0.04104 -0.09444 0.38587 -0.12363 7 4 C 1S -0.40759 0.02922 0.04395 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-0.09002 -0.31372 0.02525 0.12747 28 13 H 1S 0.05323 -0.26233 -0.26477 -0.09375 -0.17149 29 14 C 1S 0.08198 0.15581 0.12135 -0.02275 -0.15655 30 1PX 0.01783 0.19684 -0.39322 -0.00161 0.19205 31 1PY 0.05889 0.10451 0.09529 0.11106 0.12480 32 1PZ 0.03635 0.28906 0.06725 0.15367 0.35831 33 15 H 1S -0.11649 -0.30999 -0.24370 -0.12585 -0.10846 34 16 H 1S -0.07456 -0.23005 0.23638 0.03000 -0.01024 31 32 33 34 V V V V Eigenvalues -- 0.20961 0.21470 0.21833 0.22732 1 1 C 1S 0.01605 -0.01264 -0.04841 0.31935 2 1PX -0.02180 0.06311 -0.09407 0.61032 3 1PY -0.04527 0.22190 -0.01482 -0.11040 4 1PZ -0.11715 0.46441 -0.10424 -0.02661 5 2 H 1S 0.05905 -0.29267 0.05643 0.06169 6 3 H 1S -0.10146 0.34257 -0.07019 0.02344 7 4 C 1S -0.00684 0.00824 0.05793 -0.32668 8 1PX -0.00118 -0.00214 -0.07899 0.60458 9 1PY 0.04635 -0.22465 0.03867 -0.08974 10 1PZ 0.10899 -0.44640 0.10148 0.04401 11 5 H 1S 0.08280 -0.32115 0.05908 -0.01564 12 6 H 1S -0.06212 0.28148 -0.06480 -0.05440 13 7 C 1S 0.04460 0.06071 0.22438 0.05355 14 1PX -0.27489 -0.01262 0.23945 0.02508 15 1PY -0.04370 -0.03885 -0.14341 0.00336 16 1PZ -0.18446 -0.09140 -0.21304 -0.02819 17 8 H 1S 0.17263 0.03540 -0.04309 -0.02646 18 9 H 1S -0.21734 -0.04485 0.03090 -0.01403 19 10 C 1S 0.14337 0.01448 -0.10176 -0.01857 20 1PX 0.47761 0.16498 0.15325 0.00775 21 1PY -0.02258 -0.05811 -0.22298 -0.05368 22 1PZ 0.10974 -0.06027 -0.42277 -0.05695 23 11 H 1S 0.12767 -0.01229 -0.17305 -0.02963 24 12 C 1S -0.12673 -0.03022 0.10089 0.01975 25 1PX 0.47729 0.15836 0.20500 0.02703 26 1PY -0.12727 0.00320 0.16663 0.04418 27 1PZ -0.09340 0.06746 0.42848 0.05058 28 13 H 1S -0.13735 0.02601 0.17610 0.02292 29 14 C 1S -0.05186 -0.05742 -0.22686 -0.04889 30 1PX -0.23701 -0.00563 0.26821 0.01028 31 1PY 0.13275 0.03529 0.05724 -0.00036 32 1PZ 0.19308 0.07595 0.21815 0.02969 33 15 H 1S -0.17461 -0.02556 0.04560 0.01889 34 16 H 1S 0.21207 0.04440 -0.03027 0.01849 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24311 2 1PX -0.06107 0.95215 3 1PY 0.02185 0.00044 1.04470 4 1PZ -0.00911 0.01007 -0.02128 1.02158 5 2 H 1S 0.53946 -0.36836 0.38475 0.61096 0.89171 6 3 H 1S 0.54253 -0.44859 -0.19902 -0.64693 -0.09220 7 4 C 1S 0.31069 0.48921 -0.10695 0.01893 -0.04157 8 1PX -0.49633 -0.57474 0.21909 -0.05856 0.06743 9 1PY 0.05762 0.25088 0.75989 -0.28398 -0.00933 10 1PZ 0.00387 -0.06520 -0.28207 0.29169 -0.00296 11 5 H 1S -0.03799 -0.06737 -0.00685 0.00715 0.11494 12 6 H 1S -0.03994 -0.06591 0.01497 -0.00789 -0.04636 13 7 C 1S -0.01121 -0.01306 -0.04622 0.02034 0.00840 14 1PX 0.01768 -0.01935 -0.07022 0.04569 0.00804 15 1PY 0.01336 -0.06695 -0.16547 0.13804 0.06229 16 1PZ -0.01356 0.03220 0.06171 -0.07911 -0.02622 17 8 H 1S 0.00042 0.00088 -0.02146 0.01155 0.01552 18 9 H 1S -0.00385 0.00392 0.00326 -0.00032 0.01005 19 10 C 1S -0.00851 0.00163 -0.02287 0.00903 0.00045 20 1PX 0.00520 -0.00196 -0.02082 -0.01347 -0.00235 21 1PY -0.00556 0.00872 -0.09198 -0.01893 -0.05877 22 1PZ 0.02130 -0.01448 0.01137 0.01430 0.01550 23 11 H 1S -0.01001 0.01348 0.00039 0.01307 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0.89038 12 6 H 1S -0.09383 0.89049 13 7 C 1S 0.00176 0.00082 1.24551 14 1PX 0.00630 0.00641 -0.04150 0.98959 15 1PY 0.02050 0.02519 0.01533 -0.00502 0.95622 16 1PZ -0.01405 -0.00991 0.05473 0.03492 -0.00398 17 8 H 1S -0.00203 0.00342 0.53992 0.34813 0.24686 18 9 H 1S -0.00413 -0.00141 0.54483 -0.80195 0.10062 19 10 C 1S -0.00136 0.00452 0.30849 0.26838 -0.22474 20 1PX -0.00874 0.01155 -0.24298 -0.03916 0.27555 21 1PY -0.02031 0.00469 0.21812 0.28155 0.60891 22 1PZ 0.00834 -0.00058 0.36545 0.25178 -0.54591 23 11 H 1S 0.00188 -0.00609 -0.04449 -0.03815 0.03138 24 12 C 1S 0.01406 0.00112 -0.01478 -0.02285 0.01179 25 1PX 0.00680 -0.01634 0.03861 0.03322 -0.02118 26 1PY -0.00378 -0.06791 0.00077 0.00645 0.01032 27 1PZ -0.01899 0.02082 -0.01108 0.00526 0.00007 28 13 H 1S 0.01914 0.00873 0.04471 0.03373 -0.02926 29 14 C 1S 0.00600 0.00889 -0.01831 -0.01184 -0.00405 30 1PX 0.00879 0.01521 0.01031 -0.00075 -0.03744 31 1PY -0.01014 0.06264 -0.00632 -0.04405 -0.23456 32 1PZ 0.00656 -0.02826 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0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.89038 12 6 H 1S 0.00000 0.89049 13 7 C 1S 0.00000 0.00000 1.24551 14 1PX 0.00000 0.00000 0.00000 0.98959 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95622 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98456 17 8 H 1S 0.00000 0.88467 18 9 H 1S 0.00000 0.00000 0.88646 19 10 C 1S 0.00000 0.00000 0.00000 1.21287 20 1PX 0.00000 0.00000 0.00000 0.00000 0.93787 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.00178 22 1PZ 0.00000 0.98846 23 11 H 1S 0.00000 0.00000 0.87906 24 12 C 1S 0.00000 0.00000 0.00000 1.21386 25 1PX 0.00000 0.00000 0.00000 0.00000 0.93026 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02066 27 1PZ 0.00000 0.98952 28 13 H 1S 0.00000 0.00000 0.87911 29 14 C 1S 0.00000 0.00000 0.00000 1.24355 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99102 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.95123 32 1PZ 0.00000 0.98205 33 15 H 1S 0.00000 0.00000 0.88481 34 16 H 1S 0.00000 0.00000 0.00000 0.88672 Gross orbital populations: 1 1 1 C 1S 1.24311 2 1PX 0.95215 3 1PY 1.04470 4 1PZ 1.02158 5 2 H 1S 0.89171 6 3 H 1S 0.88658 7 4 C 1S 1.24034 8 1PX 0.96102 9 1PY 1.02013 10 1PZ 1.01796 11 5 H 1S 0.89038 12 6 H 1S 0.89049 13 7 C 1S 1.24551 14 1PX 0.98959 15 1PY 0.95622 16 1PZ 0.98456 17 8 H 1S 0.88467 18 9 H 1S 0.88646 19 10 C 1S 1.21287 20 1PX 0.93787 21 1PY 1.00178 22 1PZ 0.98846 23 11 H 1S 0.87906 24 12 C 1S 1.21386 25 1PX 0.93026 26 1PY 1.02066 27 1PZ 0.98952 28 13 H 1S 0.87911 29 14 C 1S 1.24355 30 1PX 0.99102 31 1PY 0.95123 32 1PZ 0.98205 33 15 H 1S 0.88481 34 16 H 1S 0.88672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.261544 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891715 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886577 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239453 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890494 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 4.175890 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.884668 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886464 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140977 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879061 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154293 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.879111 0.000000 0.000000 0.000000 14 C 0.000000 4.167853 0.000000 0.000000 15 H 0.000000 0.000000 0.884807 0.000000 16 H 0.000000 0.000000 0.000000 0.886716 Mulliken charges: 1 1 C -0.261544 2 H 0.108285 3 H 0.113423 4 C -0.239453 5 H 0.109622 6 H 0.109506 7 C -0.175890 8 H 0.115332 9 H 0.113536 10 C -0.140977 11 H 0.120939 12 C -0.154293 13 H 0.120889 14 C -0.167853 15 H 0.115193 16 H 0.113284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039835 4 C -0.020325 7 C 0.052979 10 C -0.020039 12 C -0.033405 14 C 0.060624 APT charges: 1 1 C -0.261544 2 H 0.108285 3 H 0.113423 4 C -0.239453 5 H 0.109622 6 H 0.109506 7 C -0.175890 8 H 0.115332 9 H 0.113536 10 C -0.140977 11 H 0.120939 12 C -0.154293 13 H 0.120889 14 C -0.167853 15 H 0.115193 16 H 0.113284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039835 4 C -0.020325 7 C 0.052979 10 C -0.020039 12 C -0.033405 14 C 0.060624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0475 Y= -0.4451 Z= 0.4021 Tot= 0.6017 N-N= 1.452677445161D+02 E-N=-2.460628659267D+02 KE=-2.149957657727D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.419576 -1.315307 2 O -1.162350 -1.062927 3 O -1.139249 -1.042997 4 O -0.896077 -0.839617 5 O -0.787264 -0.766249 6 O -0.704661 -0.677367 7 O -0.630734 -0.598477 8 O -0.584088 -0.560282 9 O -0.543934 -0.488466 10 O -0.522154 -0.490028 11 O -0.513915 -0.482142 12 O -0.454825 -0.439151 13 O -0.453006 -0.448864 14 O -0.437558 -0.437562 15 O -0.418677 -0.453032 16 O -0.337774 -0.337398 17 O -0.314722 -0.309924 18 V 0.016433 -0.241755 19 V 0.068169 -0.211766 20 V 0.089209 -0.198751 21 V 0.143524 -0.244417 22 V 0.143675 -0.243733 23 V 0.155450 -0.275613 24 V 0.157141 -0.258245 25 V 0.165018 -0.256833 26 V 0.172342 -0.276651 27 V 0.184828 -0.221392 28 V 0.186859 -0.194302 29 V 0.196703 -0.231220 30 V 0.206471 -0.147655 31 V 0.209607 -0.150415 32 V 0.214700 -0.188696 33 V 0.218328 -0.120433 34 V 0.227321 -0.115819 Total kinetic energy from orbitals=-2.149957657727D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.602 -5.658 25.272 1.912 12.075 36.038 Calling FoFJK, ICntrl= 100147 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 0.028408475 -0.025936056 0.051897867 2 1 0.005903907 -0.002031797 0.010221754 3 1 0.003787250 -0.004010853 0.025633831 4 6 0.032718220 0.004149423 0.055882255 5 1 0.004261594 0.000915584 0.026497045 6 1 0.007540627 -0.001173374 0.011352561 7 6 -0.000766789 -0.015031052 -0.035358878 8 1 -0.000013850 -0.000359097 -0.011239271 9 1 0.000034113 -0.000529777 0.000805489 10 6 -0.036302786 0.024331692 -0.034988259 11 1 -0.000604008 -0.000033996 -0.000289515 12 6 -0.050766326 -0.003454446 -0.042328644 13 1 -0.000535418 0.000210577 -0.000497399 14 6 0.005789226 0.020509382 -0.042670363 15 1 0.000665824 0.001224940 -0.014153568 16 1 -0.000120059 0.001218851 -0.000764903 ------------------------------------------------------------------- Cartesian Forces: Max 0.055882255 RMS 0.021273149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053741575 RMS 0.010440604 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00288 0.00608 0.00826 0.01094 0.01421 Eigenvalues --- 0.01485 0.01627 0.01673 0.01775 0.01971 Eigenvalues --- 0.02208 0.02363 0.02563 0.02885 0.03003 Eigenvalues --- 0.03451 0.04425 0.04728 0.05302 0.05426 Eigenvalues --- 0.06654 0.08250 0.08648 0.09162 0.09865 Eigenvalues --- 0.10325 0.11593 0.11627 0.27927 0.29135 Eigenvalues --- 0.30209 0.31382 0.32997 0.34262 0.35533 Eigenvalues --- 0.35798 0.36708 0.37283 0.41794 0.63842 Eigenvalues --- 0.72434 0.79417 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D38 D52 1 -0.32852 0.30450 -0.23121 -0.22079 0.20348 D9 D5 D44 D35 D58 1 -0.19383 0.18293 -0.17606 0.17220 0.16496 RFO step: Lambda0=8.020478317D-03 Lambda=-6.56645642D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02705049 RMS(Int)= 0.00078982 Iteration 2 RMS(Cart)= 0.00064067 RMS(Int)= 0.00047389 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00047389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 0.00349 0.00000 -0.00351 -0.00366 2.07191 R2 2.07555 0.01360 0.00000 0.00114 0.00066 2.07620 R3 2.50580 0.01928 0.00000 0.01478 0.01433 2.52013 R4 3.76532 0.03454 0.00000 0.12468 0.12443 3.88975 R5 3.83907 0.05374 0.00000 0.13654 0.13697 3.97603 R6 2.07557 0.00931 0.00000 0.00191 0.00119 2.07675 R7 2.07555 0.00302 0.00000 -0.00140 -0.00140 2.07414 R8 3.96842 0.04212 0.00000 -0.03848 -0.03837 3.93006 R9 3.96152 0.04566 0.00000 0.13791 0.13797 4.09949 R10 3.78708 0.02518 0.00000 0.12221 0.12185 3.90893 R11 2.07422 0.00566 0.00000 -0.00194 -0.00179 2.07243 R12 2.07432 0.00046 0.00000 0.00179 0.00179 2.07611 R13 2.52290 0.02214 0.00000 0.00912 0.00926 2.53216 R14 2.08866 0.00051 0.00000 -0.00096 -0.00096 2.08770 R15 2.73911 0.00324 0.00000 -0.01697 -0.01653 2.72259 R16 2.08866 0.00039 0.00000 -0.00195 -0.00195 2.08671 R17 2.52291 0.02454 0.00000 0.01375 0.01457 2.53747 R18 2.07422 0.00502 0.00000 -0.00073 -0.00076 2.07346 R19 2.07432 0.00112 0.00000 0.00210 0.00210 2.07642 A1 1.99923 0.00185 0.00000 0.01331 0.01295 2.01218 A2 2.14196 0.00617 0.00000 0.00057 0.00115 2.14310 A3 2.14200 -0.00802 0.00000 -0.01388 -0.01453 2.12747 A4 1.60489 0.00386 0.00000 -0.03277 -0.03266 1.57223 A5 1.53566 0.01042 0.00000 0.00196 0.00219 1.53785 A6 2.14196 -0.00375 0.00000 -0.01130 -0.01174 2.13022 A7 2.14200 0.00126 0.00000 -0.00453 -0.00523 2.13677 A8 1.91288 -0.00149 0.00000 0.00229 0.00209 1.91497 A9 1.99923 0.00249 0.00000 0.01583 0.01439 2.01362 A10 1.38428 -0.00326 0.00000 0.02352 0.02321 1.40749 A11 1.39258 -0.00150 0.00000 0.04397 0.04450 1.43708 A12 1.46662 0.00970 0.00000 -0.00461 -0.00450 1.46212 A13 1.53127 0.00393 0.00000 -0.04454 -0.04441 1.48685 A14 2.00638 0.00016 0.00000 -0.00871 -0.00855 1.99783 A15 2.14913 -0.00018 0.00000 0.01837 0.01782 2.16695 A16 2.12768 0.00002 0.00000 -0.00966 -0.00950 2.11817 A17 1.52537 0.01188 0.00000 -0.01663 -0.01602 1.50935 A18 1.39214 -0.00156 0.00000 -0.03775 -0.03770 1.35445 A19 1.56589 0.00621 0.00000 0.00851 0.00818 1.57406 A20 1.76293 -0.00473 0.00000 -0.00438 -0.00422 1.75871 A21 2.09123 -0.00023 0.00000 -0.00336 -0.00339 2.08784 A22 2.19323 0.00225 0.00000 -0.00798 -0.00859 2.18464 A23 1.99872 -0.00202 0.00000 0.01134 0.01128 2.01000 A24 1.89921 0.00018 0.00000 -0.01721 -0.01753 1.88168 A25 1.50963 0.00457 0.00000 0.01730 0.01706 1.52669 A26 1.31503 -0.00538 0.00000 -0.04387 -0.04383 1.27120 A27 1.99871 -0.00110 0.00000 0.01538 0.01524 2.01396 A28 2.19323 0.00025 0.00000 -0.01199 -0.01305 2.18018 A29 2.09125 0.00085 0.00000 -0.00339 -0.00339 2.08785 A30 1.37875 0.00769 0.00000 0.06023 0.06070 1.43945 A31 1.44765 -0.00421 0.00000 0.02991 0.02960 1.47725 A32 1.90835 -0.00417 0.00000 -0.03606 -0.03621 1.87214 A33 2.14914 0.00346 0.00000 0.01355 0.01113 2.16027 A34 2.12767 -0.00302 0.00000 -0.00993 -0.00958 2.11809 A35 2.00637 -0.00044 0.00000 -0.00362 -0.00348 2.00289 A36 1.47464 0.00571 0.00000 -0.02830 -0.02785 1.44679 D1 1.60207 -0.01183 0.00000 0.01813 0.01830 1.62036 D2 -1.53953 0.00240 0.00000 -0.01282 -0.01296 -1.55249 D3 -1.78146 0.00919 0.00000 -0.03126 -0.03151 -1.81297 D4 1.36013 -0.00503 0.00000 -0.00032 -0.00055 1.35958 D5 -3.14159 -0.01257 0.00000 0.05508 0.05469 -3.08690 D6 0.00000 -0.00388 0.00000 -0.02602 -0.02594 -0.02594 D7 1.57595 -0.00625 0.00000 0.02844 0.02887 1.60482 D8 0.00000 0.00281 0.00000 0.02162 0.02140 0.02140 D9 3.14159 0.01150 0.00000 -0.05948 -0.05924 3.08236 D10 -1.56564 0.00913 0.00000 -0.00502 -0.00442 -1.57006 D11 -0.94257 -0.00197 0.00000 0.01407 0.01486 -0.92771 D12 1.17946 -0.00171 0.00000 -0.02266 -0.02270 1.15676 D13 -3.00216 -0.00308 0.00000 -0.02368 -0.02362 -3.02578 D14 -0.99593 -0.00424 0.00000 -0.01065 -0.01073 -1.00666 D15 -1.25154 0.00133 0.00000 -0.03034 -0.03030 -1.28184 D16 1.89006 -0.00670 0.00000 0.04467 0.04502 1.93507 D17 0.60776 -0.00241 0.00000 -0.01310 -0.01379 0.59397 D18 1.42615 0.00044 0.00000 0.03483 0.03480 1.46095 D19 -1.71544 0.00848 0.00000 -0.04018 -0.04083 -1.75627 D20 -0.43825 0.00313 0.00000 0.00501 0.00490 -0.43336 D21 0.97425 -0.00028 0.00000 -0.00129 -0.00086 0.97339 D22 -1.22166 -0.00308 0.00000 0.01184 0.01090 -1.21075 D23 3.07141 -0.00114 0.00000 0.00658 0.00634 3.07776 D24 -1.13964 0.00468 0.00000 0.00361 0.00438 -1.13526 D25 2.94763 0.00188 0.00000 0.01674 0.01615 2.96378 D26 0.95752 0.00382 0.00000 0.01148 0.01158 0.96910 D27 3.09072 0.00058 0.00000 0.00742 0.00802 3.09874 D28 0.89481 -0.00222 0.00000 0.02054 0.01978 0.91459 D29 -1.09530 -0.00027 0.00000 0.01529 0.01522 -1.08008 D30 1.00133 0.00296 0.00000 0.01872 0.01928 1.02061 D31 3.00376 0.00340 0.00000 0.03949 0.03950 3.04327 D32 -1.14888 0.00399 0.00000 0.04025 0.04014 -1.10875 D33 0.93187 0.00093 0.00000 -0.01262 -0.01300 0.91887 D34 -1.58430 0.00289 0.00000 0.04106 0.04108 -1.54322 D35 1.55729 -0.00536 0.00000 0.06373 0.06403 1.62133 D36 -1.68026 0.01376 0.00000 -0.04564 -0.04625 -1.72651 D37 3.14159 0.00731 0.00000 -0.03397 -0.03428 3.10731 D38 0.00000 0.00658 0.00000 -0.07673 -0.07653 -0.07653 D39 1.46133 0.00495 0.00000 -0.02142 -0.02178 1.43955 D40 0.00000 -0.00150 0.00000 -0.00975 -0.00981 -0.00981 D41 3.14159 -0.00223 0.00000 -0.05251 -0.05206 3.08953 D42 0.00122 -0.00014 0.00000 -0.00416 -0.00440 -0.00318 D43 -1.65412 -0.00512 0.00000 -0.02177 -0.02127 -1.67539 D44 1.48747 -0.00674 0.00000 -0.07482 -0.07424 1.41323 D45 -1.48625 0.00482 0.00000 0.04674 0.04599 -1.44026 D46 3.14159 -0.00016 0.00000 0.02914 0.02912 -3.11247 D47 0.00000 -0.00177 0.00000 -0.02392 -0.02384 -0.02384 D48 1.65534 0.00413 0.00000 0.00597 0.00542 1.66076 D49 0.00000 -0.00085 0.00000 -0.01164 -0.01145 -0.01145 D50 3.14159 -0.00247 0.00000 -0.06469 -0.06442 3.07717 D51 0.50460 -0.00464 0.00000 -0.01085 -0.01042 0.49418 D52 1.79538 -0.00563 0.00000 0.06572 0.06650 1.86188 D53 -1.34621 -0.00435 0.00000 -0.00424 -0.00388 -1.35010 D54 -1.29078 -0.00120 0.00000 0.03883 0.03843 -1.25235 D55 0.00000 -0.00219 0.00000 0.11540 0.11535 0.11535 D56 3.14159 -0.00091 0.00000 0.04543 0.04497 -3.09663 D57 1.85081 -0.00289 0.00000 -0.01681 -0.01662 1.83420 D58 -3.14159 -0.00388 0.00000 0.05976 0.06030 -3.08129 D59 0.00000 -0.00261 0.00000 -0.01020 -0.01008 -0.01008 D60 -0.43644 0.00364 0.00000 0.00271 0.00312 -0.43332 D61 -1.69155 -0.00167 0.00000 -0.08923 -0.08973 -1.78128 D62 1.45005 -0.00286 0.00000 -0.02371 -0.02355 1.42650 Item Value Threshold Converged? Maximum Force 0.053742 0.000450 NO RMS Force 0.010441 0.000300 NO Maximum Displacement 0.095790 0.001800 NO RMS Displacement 0.027172 0.001200 NO Predicted change in Energy=-1.535340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780532 -0.852748 0.571068 2 1 0 -1.031507 -1.603197 0.291972 3 1 0 -2.774105 -1.250880 0.818860 4 6 0 -1.505309 0.450110 0.643756 5 1 0 -2.251613 1.186344 0.973495 6 1 0 -0.502041 0.851381 0.451039 7 6 0 -2.558287 -1.546794 -1.389728 8 1 0 -1.521149 -1.358268 -1.692249 9 1 0 -2.847342 -2.606715 -1.391700 10 6 0 -3.433825 -0.585780 -1.065110 11 1 0 -4.471549 -0.858618 -0.802074 12 6 0 -3.128619 0.819459 -0.976467 13 1 0 -3.967387 1.467564 -0.667002 14 6 0 -1.915446 1.356920 -1.182338 15 1 0 -1.049344 0.787813 -1.542746 16 1 0 -1.738855 2.434328 -1.058395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096407 0.000000 3 H 1.098679 1.854289 0.000000 4 C 1.333593 2.136424 2.129289 0.000000 5 H 2.131140 3.120043 2.497392 1.098971 0.000000 6 H 2.133777 2.516066 3.117221 1.097590 1.856384 7 C 2.220658 2.272081 2.238750 3.038330 3.626143 8 H 2.333546 2.058366 2.808398 2.954218 3.756969 9 H 2.840236 2.671901 2.594268 3.910027 4.509582 10 C 2.341308 2.940738 2.104027 2.777132 2.948552 11 H 3.021113 3.685814 2.379624 3.549898 3.501804 12 C 2.647353 3.446169 2.763184 2.323075 2.169354 13 H 3.420380 4.355295 3.319886 2.969029 2.390439 14 C 2.824052 3.423044 3.397456 2.079696 2.188543 15 H 2.773858 3.013874 3.564864 2.258924 2.817046 16 H 3.669026 4.315720 4.263400 2.624687 2.439050 6 7 8 9 10 6 H 0.000000 7 C 3.656202 0.000000 8 H 3.242655 1.096684 0.000000 9 H 4.566678 1.098630 1.846006 0.000000 10 C 3.599929 1.339959 2.156008 2.129507 0.000000 11 H 4.500153 2.116482 3.122006 2.457957 1.104763 12 C 2.989599 2.468850 2.799786 3.462688 1.440731 13 H 3.693010 3.405034 3.875635 4.287125 2.158565 14 C 2.218378 2.981244 2.790650 4.077091 2.468461 15 H 2.068516 2.784011 2.202411 3.844273 2.792963 16 H 2.512731 4.078061 3.851357 5.172229 3.463238 11 12 13 14 15 11 H 0.000000 12 C 2.156343 0.000000 13 H 2.384019 1.104238 0.000000 14 C 3.403949 1.342771 2.118555 0.000000 15 H 3.869214 2.155240 3.121533 1.097229 0.000000 16 H 4.286818 2.132124 2.460524 1.098796 1.849603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298909 1.422094 -0.267823 2 1 0 -0.805090 1.963292 0.540257 3 1 0 -0.936777 1.144305 -1.118148 4 6 0 1.006052 1.148039 -0.246786 5 1 0 1.510862 0.649337 -1.085952 6 1 0 1.661751 1.469102 0.572776 7 6 0 -1.611043 -0.160816 0.571239 8 1 0 -1.163650 0.184103 1.511232 9 1 0 -2.681715 0.062738 0.467926 10 6 0 -0.942542 -0.826184 -0.380540 11 1 0 -1.476197 -1.167309 -1.285717 12 6 0 0.469882 -1.109540 -0.358758 13 1 0 0.859036 -1.645182 -1.242494 14 6 0 1.316672 -0.721980 0.608598 15 1 0 0.998283 -0.235290 1.539014 16 1 0 2.392820 -0.934773 0.545523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7210021 3.9430987 2.7165442 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8360792700 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 0.009325 -0.000557 0.016685 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.150551111605 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0070 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 0.021633927 -0.019084884 0.041621896 2 1 0.005191942 -0.002102867 0.008091406 3 1 0.004121190 -0.003835872 0.021347040 4 6 0.026717956 0.000664833 0.048379025 5 1 0.004327438 0.000554650 0.022188199 6 1 0.006361964 -0.000550328 0.009128295 7 6 -0.002295462 -0.012775787 -0.028053241 8 1 -0.000144097 0.000979781 -0.008929226 9 1 -0.000036503 -0.000288458 0.000293254 10 6 -0.027938789 0.019066499 -0.028765458 11 1 -0.000563797 0.000144481 -0.000356056 12 6 -0.037423668 -0.001754408 -0.034479329 13 1 -0.000607248 -0.000040871 -0.000451273 14 6 0.000454077 0.017682826 -0.037747791 15 1 0.000249285 0.000451997 -0.011369324 16 1 -0.000048214 0.000888407 -0.000897419 ------------------------------------------------------------------- Cartesian Forces: Max 0.048379025 RMS 0.017265969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044055934 RMS 0.008456384 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00231 0.00608 0.00825 0.01095 0.01421 Eigenvalues --- 0.01486 0.01629 0.01672 0.01774 0.01970 Eigenvalues --- 0.02207 0.02363 0.02564 0.02883 0.02997 Eigenvalues --- 0.03448 0.04419 0.04724 0.05290 0.05420 Eigenvalues --- 0.06652 0.08230 0.08640 0.09153 0.09854 Eigenvalues --- 0.10289 0.11580 0.11627 0.27912 0.29130 Eigenvalues --- 0.30197 0.31374 0.32972 0.34258 0.35532 Eigenvalues --- 0.35792 0.36706 0.37277 0.41785 0.63786 Eigenvalues --- 0.72414 0.79350 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D38 D52 1 0.33247 -0.30284 0.23509 0.21974 -0.20701 D9 D5 D35 D44 D58 1 0.19246 -0.18528 -0.17640 0.17320 -0.17270 RFO step: Lambda0=8.143427517D-03 Lambda=-5.00160934D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02682909 RMS(Int)= 0.00074516 Iteration 2 RMS(Cart)= 0.00060925 RMS(Int)= 0.00045324 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00045324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07191 0.00274 0.00000 -0.00303 -0.00315 2.06876 R2 2.07620 0.00998 0.00000 -0.00085 -0.00129 2.07491 R3 2.52013 0.01464 0.00000 0.01415 0.01371 2.53384 R4 3.88975 0.02804 0.00000 0.12141 0.12117 4.01092 R5 3.97603 0.04406 0.00000 0.13951 0.13989 4.11593 R6 2.07675 0.00686 0.00000 0.00032 -0.00029 2.07647 R7 2.07414 0.00233 0.00000 -0.00107 -0.00102 2.07312 R8 3.93006 0.03575 0.00000 -0.03671 -0.03660 3.89345 R9 4.09949 0.03796 0.00000 0.14052 0.14056 4.24004 R10 3.90893 0.02134 0.00000 0.12319 0.12290 4.03183 R11 2.07243 0.00423 0.00000 -0.00176 -0.00163 2.07081 R12 2.07611 0.00029 0.00000 0.00147 0.00147 2.07758 R13 2.53216 0.01618 0.00000 0.00850 0.00861 2.54077 R14 2.08770 0.00041 0.00000 -0.00092 -0.00092 2.08678 R15 2.72259 0.00257 0.00000 -0.01560 -0.01516 2.70743 R16 2.08671 0.00031 0.00000 -0.00173 -0.00173 2.08497 R17 2.53747 0.01761 0.00000 0.01286 0.01355 2.55102 R18 2.07346 0.00381 0.00000 -0.00079 -0.00083 2.07263 R19 2.07642 0.00076 0.00000 0.00185 0.00185 2.07828 A1 2.01218 0.00172 0.00000 0.01218 0.01175 2.02393 A2 2.14310 0.00462 0.00000 -0.00090 -0.00036 2.14275 A3 2.12747 -0.00602 0.00000 -0.01226 -0.01294 2.11453 A4 1.57223 0.00305 0.00000 -0.03386 -0.03375 1.53848 A5 1.53785 0.00798 0.00000 -0.00189 -0.00169 1.53616 A6 2.13022 -0.00272 0.00000 -0.01186 -0.01237 2.11785 A7 2.13677 0.00112 0.00000 -0.00586 -0.00657 2.13020 A8 1.91497 -0.00150 0.00000 0.00198 0.00186 1.91683 A9 2.01362 0.00208 0.00000 0.01239 0.01080 2.02443 A10 1.40749 -0.00278 0.00000 0.02580 0.02554 1.43303 A11 1.43708 -0.00127 0.00000 0.04415 0.04461 1.48169 A12 1.46212 0.00750 0.00000 -0.00813 -0.00811 1.45401 A13 1.48685 0.00322 0.00000 -0.04336 -0.04322 1.44363 A14 1.99783 0.00028 0.00000 -0.00699 -0.00682 1.99101 A15 2.16695 -0.00027 0.00000 0.01465 0.01397 2.18093 A16 2.11817 0.00013 0.00000 -0.00822 -0.00805 2.11012 A17 1.50935 0.00944 0.00000 -0.01669 -0.01611 1.49324 A18 1.35445 -0.00107 0.00000 -0.03824 -0.03820 1.31624 A19 1.57406 0.00474 0.00000 0.00987 0.00956 1.58362 A20 1.75871 -0.00340 0.00000 -0.00271 -0.00259 1.75611 A21 2.08784 -0.00025 0.00000 -0.00284 -0.00284 2.08500 A22 2.18464 0.00180 0.00000 -0.00958 -0.01010 2.17454 A23 2.01000 -0.00156 0.00000 0.01114 0.01108 2.02108 A24 1.88168 -0.00024 0.00000 -0.01825 -0.01852 1.86316 A25 1.52669 0.00350 0.00000 0.01827 0.01809 1.54478 A26 1.27120 -0.00348 0.00000 -0.04140 -0.04144 1.22976 A27 2.01396 -0.00096 0.00000 0.01423 0.01409 2.02805 A28 2.18018 0.00034 0.00000 -0.01370 -0.01461 2.16557 A29 2.08785 0.00058 0.00000 -0.00274 -0.00271 2.08514 A30 1.43945 0.00581 0.00000 0.05889 0.05936 1.49881 A31 1.47725 -0.00374 0.00000 0.03038 0.03022 1.50746 A32 1.87214 -0.00307 0.00000 -0.03292 -0.03309 1.83905 A33 2.16027 0.00258 0.00000 0.00788 0.00542 2.16569 A34 2.11809 -0.00216 0.00000 -0.00840 -0.00815 2.10994 A35 2.00289 -0.00035 0.00000 -0.00351 -0.00344 1.99945 A36 1.44679 0.00497 0.00000 -0.02833 -0.02802 1.41876 D1 1.62036 -0.00937 0.00000 0.02310 0.02327 1.64363 D2 -1.55249 0.00205 0.00000 -0.01234 -0.01248 -1.56497 D3 -1.81297 0.00774 0.00000 -0.03440 -0.03468 -1.84765 D4 1.35958 -0.00378 0.00000 0.00046 0.00021 1.35978 D5 -3.08690 -0.01034 0.00000 0.05873 0.05835 -3.02855 D6 -0.02594 -0.00281 0.00000 -0.02417 -0.02408 -0.05002 D7 1.60482 -0.00494 0.00000 0.02997 0.03034 1.63516 D8 0.02140 0.00198 0.00000 0.02144 0.02124 0.04264 D9 3.08236 0.00951 0.00000 -0.06146 -0.06119 3.02116 D10 -1.57006 0.00738 0.00000 -0.00733 -0.00678 -1.57684 D11 -0.92771 -0.00173 0.00000 0.01470 0.01554 -0.91217 D12 1.15676 -0.00084 0.00000 -0.02192 -0.02200 1.13477 D13 -3.02578 -0.00216 0.00000 -0.02257 -0.02254 -3.04833 D14 -1.00666 -0.00307 0.00000 -0.00934 -0.00943 -1.01609 D15 -1.28184 0.00080 0.00000 -0.03261 -0.03253 -1.31437 D16 1.93507 -0.00621 0.00000 0.04553 0.04584 1.98091 D17 0.59397 -0.00272 0.00000 -0.01496 -0.01552 0.57845 D18 1.46095 0.00013 0.00000 0.03451 0.03448 1.49543 D19 -1.75627 0.00699 0.00000 -0.04423 -0.04476 -1.80103 D20 -0.43336 0.00263 0.00000 0.00499 0.00488 -0.42848 D21 0.97339 -0.00024 0.00000 -0.00086 -0.00050 0.97290 D22 -1.21075 -0.00254 0.00000 0.01017 0.00929 -1.20146 D23 3.07776 -0.00095 0.00000 0.00601 0.00578 3.08354 D24 -1.13526 0.00357 0.00000 0.00347 0.00421 -1.13105 D25 2.96378 0.00127 0.00000 0.01450 0.01400 2.97778 D26 0.96910 0.00286 0.00000 0.01033 0.01049 0.97959 D27 3.09874 0.00043 0.00000 0.00796 0.00846 3.10720 D28 0.91459 -0.00187 0.00000 0.01899 0.01825 0.93285 D29 -1.08008 -0.00028 0.00000 0.01483 0.01474 -1.06534 D30 1.02061 0.00228 0.00000 0.01993 0.02049 1.04110 D31 3.04327 0.00241 0.00000 0.03913 0.03917 3.08244 D32 -1.10875 0.00252 0.00000 0.03920 0.03910 -1.06965 D33 0.91887 0.00103 0.00000 -0.01345 -0.01379 0.90507 D34 -1.54322 0.00226 0.00000 0.03862 0.03862 -1.50460 D35 1.62133 -0.00429 0.00000 0.06646 0.06672 1.68804 D36 -1.72651 0.01094 0.00000 -0.04926 -0.04985 -1.77636 D37 3.10731 0.00589 0.00000 -0.03886 -0.03914 3.06817 D38 -0.07653 0.00571 0.00000 -0.07740 -0.07718 -0.15371 D39 1.43955 0.00396 0.00000 -0.01962 -0.02000 1.41955 D40 -0.00981 -0.00109 0.00000 -0.00923 -0.00928 -0.01910 D41 3.08953 -0.00127 0.00000 -0.04776 -0.04733 3.04221 D42 -0.00318 -0.00020 0.00000 -0.00471 -0.00492 -0.00810 D43 -1.67539 -0.00380 0.00000 -0.02202 -0.02160 -1.69699 D44 1.41323 -0.00460 0.00000 -0.07093 -0.07039 1.34284 D45 -1.44026 0.00327 0.00000 0.04502 0.04432 -1.39594 D46 -3.11247 -0.00034 0.00000 0.02770 0.02764 -3.08483 D47 -0.02384 -0.00113 0.00000 -0.02121 -0.02116 -0.04500 D48 1.66076 0.00312 0.00000 0.00773 0.00725 1.66801 D49 -0.01145 -0.00048 0.00000 -0.00958 -0.00943 -0.02088 D50 3.07717 -0.00128 0.00000 -0.05850 -0.05823 3.01895 D51 0.49418 -0.00377 0.00000 -0.01007 -0.00969 0.48449 D52 1.86188 -0.00495 0.00000 0.06706 0.06767 1.92955 D53 -1.35010 -0.00356 0.00000 -0.00631 -0.00599 -1.35608 D54 -1.25235 -0.00113 0.00000 0.03693 0.03655 -1.21580 D55 0.11535 -0.00231 0.00000 0.11406 0.11390 0.22925 D56 -3.09663 -0.00092 0.00000 0.04069 0.04025 -3.05638 D57 1.83420 -0.00200 0.00000 -0.01345 -0.01330 1.82090 D58 -3.08129 -0.00318 0.00000 0.06368 0.06406 -3.01723 D59 -0.01008 -0.00179 0.00000 -0.00969 -0.00960 -0.01968 D60 -0.43332 0.00304 0.00000 0.00367 0.00404 -0.42928 D61 -1.78128 -0.00082 0.00000 -0.08818 -0.08850 -1.86978 D62 1.42650 -0.00205 0.00000 -0.01897 -0.01883 1.40766 Item Value Threshold Converged? Maximum Force 0.044056 0.000450 NO RMS Force 0.008456 0.000300 NO Maximum Displacement 0.093264 0.001800 NO RMS Displacement 0.026952 0.001200 NO Predicted change in Energy=-1.151147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756398 -0.861353 0.573126 2 1 0 -0.999076 -1.608626 0.315250 3 1 0 -2.745942 -1.253172 0.843075 4 6 0 -1.488634 0.450892 0.637888 5 1 0 -2.236652 1.169680 1.000130 6 1 0 -0.478040 0.847364 0.479691 7 6 0 -2.563482 -1.531684 -1.385367 8 1 0 -1.536516 -1.349890 -1.721700 9 1 0 -2.839751 -2.594944 -1.342346 10 6 0 -3.461266 -0.572846 -1.098418 11 1 0 -4.494649 -0.858104 -0.833523 12 6 0 -3.159714 0.825325 -1.015736 13 1 0 -3.990965 1.486015 -0.716025 14 6 0 -1.922133 1.342516 -1.168222 15 1 0 -1.067785 0.784121 -1.569758 16 1 0 -1.735906 2.415623 -1.015685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094739 0.000000 3 H 1.097994 1.859163 0.000000 4 C 1.340850 2.141350 2.127618 0.000000 5 H 2.130275 3.117634 2.480777 1.098820 0.000000 6 H 2.136035 2.516030 3.112504 1.097050 1.862112 7 C 2.221806 2.312009 2.253178 3.029763 3.618671 8 H 2.356533 2.122488 2.837276 2.968630 3.774491 9 H 2.801433 2.666183 2.566168 3.876076 4.474742 10 C 2.404968 3.022198 2.178056 2.820297 2.989980 11 H 3.078424 3.755263 2.454595 3.593696 3.545807 12 C 2.708997 3.516248 2.818960 2.380584 2.243734 13 H 3.487885 4.426255 3.388808 3.027576 2.474444 14 C 2.813681 3.429572 3.385494 2.060327 2.197850 15 H 2.788141 3.046837 3.576106 2.271973 2.849427 16 H 3.641883 4.302196 4.234999 2.579848 2.422113 6 7 8 9 10 6 H 0.000000 7 C 3.672517 0.000000 8 H 3.285486 1.095824 0.000000 9 H 4.554886 1.099408 1.841872 0.000000 10 C 3.661565 1.344517 2.167243 2.129475 0.000000 11 H 4.557006 2.118406 3.127501 2.452386 1.104274 12 C 3.070531 2.459189 2.804410 3.450694 1.432708 13 H 3.765402 3.404736 3.883048 4.286233 2.160026 14 C 2.246374 2.952881 2.775623 4.046718 2.458132 15 H 2.133551 2.762981 2.190159 3.822258 2.791464 16 H 2.505556 4.050034 3.836313 5.141105 3.451761 11 12 13 14 15 11 H 0.000000 12 C 2.156198 0.000000 13 H 2.400500 1.103321 0.000000 14 C 3.401851 1.349942 2.122532 0.000000 15 H 3.870703 2.164441 3.125140 1.096789 0.000000 16 H 4.284990 2.134543 2.457490 1.099776 1.848021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235293 1.455516 -0.275182 2 1 0 -0.705123 2.048760 0.515878 3 1 0 -0.873780 1.206891 -1.133152 4 6 0 1.060646 1.112150 -0.252368 5 1 0 1.533320 0.607388 -1.106300 6 1 0 1.737860 1.447498 0.542894 7 6 0 -1.600888 -0.082083 0.565870 8 1 0 -1.155005 0.231757 1.516407 9 1 0 -2.648768 0.225345 0.438854 10 6 0 -0.982541 -0.828621 -0.365825 11 1 0 -1.541481 -1.151642 -1.261741 12 6 0 0.407319 -1.175377 -0.339350 13 1 0 0.782919 -1.748500 -1.204087 14 6 0 1.275245 -0.749903 0.602999 15 1 0 0.975557 -0.274881 1.545065 16 1 0 2.347570 -0.982704 0.529314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6112236 3.9800663 2.6824394 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4572537096 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.007284 -0.000784 0.021224 Ang= 2.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.138900483742 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0065 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 0.015870704 -0.014244389 0.032057434 2 1 0.004603538 -0.002264841 0.006223414 3 1 0.003597328 -0.003992434 0.017624387 4 6 0.021652047 -0.001001084 0.040640008 5 1 0.003828404 0.000797208 0.018343950 6 1 0.005409689 0.000044018 0.007044842 7 6 -0.002663966 -0.011594569 -0.021312483 8 1 -0.000118525 0.002092423 -0.007104678 9 1 -0.000117676 -0.000140005 -0.000210736 10 6 -0.021290438 0.015270922 -0.023042915 11 1 -0.000602774 0.000343070 -0.000481966 12 6 -0.026993134 -0.000940958 -0.026689994 13 1 -0.000741951 -0.000242107 -0.000459991 14 6 -0.002569063 0.015540586 -0.032526225 15 1 0.000184606 -0.000346352 -0.009014176 16 1 -0.000048788 0.000678511 -0.001090872 ------------------------------------------------------------------- Cartesian Forces: Max 0.040640008 RMS 0.013799016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035250162 RMS 0.006738488 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00114 0.00607 0.00825 0.01095 0.01421 Eigenvalues --- 0.01488 0.01634 0.01670 0.01772 0.01967 Eigenvalues --- 0.02202 0.02361 0.02564 0.02875 0.02986 Eigenvalues --- 0.03437 0.04402 0.04710 0.05244 0.05402 Eigenvalues --- 0.06645 0.08173 0.08615 0.09126 0.09814 Eigenvalues --- 0.10210 0.11531 0.11613 0.27873 0.29113 Eigenvalues --- 0.30167 0.31354 0.32905 0.34247 0.35529 Eigenvalues --- 0.35776 0.36700 0.37262 0.41759 0.63621 Eigenvalues --- 0.72355 0.79183 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D38 D52 1 0.33776 -0.29801 0.23957 0.21946 -0.20860 D5 D9 D58 D35 D44 1 -0.18957 0.18939 -0.18279 -0.18270 0.17092 RFO step: Lambda0=7.025072936D-03 Lambda=-3.66223585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.02671480 RMS(Int)= 0.00069090 Iteration 2 RMS(Cart)= 0.00057902 RMS(Int)= 0.00042611 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00042611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 0.00239 0.00000 -0.00169 -0.00175 2.06701 R2 2.07491 0.00762 0.00000 -0.00120 -0.00158 2.07333 R3 2.53384 0.01204 0.00000 0.01551 0.01512 2.54896 R4 4.01092 0.02208 0.00000 0.11308 0.11288 4.12380 R5 4.11593 0.03525 0.00000 0.14737 0.14768 4.26361 R6 2.07647 0.00536 0.00000 0.00057 0.00011 2.07657 R7 2.07312 0.00199 0.00000 0.00000 0.00009 2.07321 R8 3.89345 0.02961 0.00000 -0.03507 -0.03504 3.85841 R9 4.24004 0.03078 0.00000 0.14577 0.14583 4.38587 R10 4.03183 0.01758 0.00000 0.11948 0.11927 4.15110 R11 2.07081 0.00321 0.00000 -0.00078 -0.00069 2.07011 R12 2.07758 0.00016 0.00000 0.00079 0.00079 2.07837 R13 2.54077 0.01222 0.00000 0.00918 0.00924 2.55001 R14 2.08678 0.00036 0.00000 -0.00088 -0.00088 2.08590 R15 2.70743 0.00214 0.00000 -0.01469 -0.01429 2.69314 R16 2.08497 0.00029 0.00000 -0.00142 -0.00142 2.08356 R17 2.55102 0.01256 0.00000 0.01253 0.01305 2.56407 R18 2.07263 0.00304 0.00000 0.00012 0.00008 2.07272 R19 2.07828 0.00050 0.00000 0.00153 0.00153 2.07981 A1 2.02393 0.00159 0.00000 0.01063 0.01010 2.03402 A2 2.14275 0.00331 0.00000 -0.00308 -0.00258 2.14016 A3 2.11453 -0.00436 0.00000 -0.00992 -0.01060 2.10393 A4 1.53848 0.00232 0.00000 -0.03550 -0.03539 1.50309 A5 1.53616 0.00574 0.00000 -0.00728 -0.00712 1.52903 A6 2.11785 -0.00192 0.00000 -0.01269 -0.01329 2.10456 A7 2.13020 0.00104 0.00000 -0.00695 -0.00763 2.12257 A8 1.91683 -0.00143 0.00000 0.00180 0.00173 1.91856 A9 2.02443 0.00170 0.00000 0.00836 0.00665 2.03107 A10 1.43303 -0.00224 0.00000 0.02964 0.02947 1.46250 A11 1.48169 -0.00116 0.00000 0.04251 0.04289 1.52458 A12 1.45401 0.00548 0.00000 -0.01355 -0.01366 1.44035 A13 1.44363 0.00265 0.00000 -0.04069 -0.04055 1.40308 A14 1.99101 0.00045 0.00000 -0.00364 -0.00351 1.98750 A15 2.18093 -0.00056 0.00000 0.00784 0.00699 2.18792 A16 2.11012 0.00033 0.00000 -0.00582 -0.00568 2.10443 A17 1.49324 0.00725 0.00000 -0.01500 -0.01455 1.47869 A18 1.31624 -0.00076 0.00000 -0.04025 -0.04028 1.27596 A19 1.58362 0.00350 0.00000 0.01542 0.01514 1.59877 A20 1.75611 -0.00216 0.00000 -0.00165 -0.00159 1.75453 A21 2.08500 -0.00022 0.00000 -0.00171 -0.00161 2.08340 A22 2.17454 0.00151 0.00000 -0.01104 -0.01152 2.16302 A23 2.02108 -0.00127 0.00000 0.01066 0.01063 2.03170 A24 1.86316 -0.00027 0.00000 -0.01781 -0.01805 1.84511 A25 1.54478 0.00261 0.00000 0.02127 0.02116 1.56594 A26 1.22976 -0.00209 0.00000 -0.03887 -0.03897 1.19078 A27 2.02805 -0.00096 0.00000 0.01223 0.01214 2.04019 A28 2.16557 0.00051 0.00000 -0.01452 -0.01523 2.15035 A29 2.08514 0.00045 0.00000 -0.00128 -0.00119 2.08395 A30 1.49881 0.00415 0.00000 0.05722 0.05768 1.55649 A31 1.50746 -0.00318 0.00000 0.03039 0.03038 1.53785 A32 1.83905 -0.00207 0.00000 -0.02637 -0.02652 1.81253 A33 2.16569 0.00188 0.00000 0.00206 -0.00040 2.16529 A34 2.10994 -0.00146 0.00000 -0.00751 -0.00750 2.10244 A35 1.99945 -0.00027 0.00000 -0.00347 -0.00353 1.99592 A36 1.41876 0.00413 0.00000 -0.02817 -0.02800 1.39076 D1 1.64363 -0.00711 0.00000 0.02958 0.02974 1.67337 D2 -1.56497 0.00178 0.00000 -0.01076 -0.01088 -1.57586 D3 -1.84765 0.00615 0.00000 -0.03806 -0.03835 -1.88600 D4 1.35978 -0.00290 0.00000 0.00131 0.00106 1.36085 D5 -3.02855 -0.00827 0.00000 0.06335 0.06296 -2.96559 D6 -0.05002 -0.00190 0.00000 -0.02105 -0.02095 -0.07097 D7 1.63516 -0.00386 0.00000 0.03059 0.03086 1.66603 D8 0.04264 0.00130 0.00000 0.02174 0.02154 0.06418 D9 3.02116 0.00768 0.00000 -0.06266 -0.06237 2.95880 D10 -1.57684 0.00572 0.00000 -0.01102 -0.01055 -1.58739 D11 -0.91217 -0.00158 0.00000 0.01367 0.01458 -0.89759 D12 1.13477 -0.00021 0.00000 -0.02071 -0.02079 1.11397 D13 -3.04833 -0.00136 0.00000 -0.02150 -0.02156 -3.06988 D14 -1.01609 -0.00214 0.00000 -0.00744 -0.00754 -1.02362 D15 -1.31437 0.00057 0.00000 -0.03540 -0.03523 -1.34960 D16 1.98091 -0.00541 0.00000 0.04537 0.04560 2.02651 D17 0.57845 -0.00255 0.00000 -0.01635 -0.01677 0.56168 D18 1.49543 -0.00020 0.00000 0.03266 0.03264 1.52807 D19 -1.80103 0.00553 0.00000 -0.04927 -0.04962 -1.85065 D20 -0.42848 0.00209 0.00000 0.00450 0.00443 -0.42405 D21 0.97290 -0.00026 0.00000 -0.00067 -0.00037 0.97253 D22 -1.20146 -0.00205 0.00000 0.00848 0.00769 -1.19377 D23 3.08354 -0.00079 0.00000 0.00525 0.00507 3.08860 D24 -1.13105 0.00261 0.00000 0.00275 0.00346 -1.12759 D25 2.97778 0.00082 0.00000 0.01191 0.01152 2.98930 D26 0.97959 0.00208 0.00000 0.00867 0.00889 0.98848 D27 3.10720 0.00025 0.00000 0.00784 0.00823 3.11544 D28 0.93285 -0.00154 0.00000 0.01700 0.01629 0.94914 D29 -1.06534 -0.00028 0.00000 0.01377 0.01367 -1.05167 D30 1.04110 0.00177 0.00000 0.02170 0.02223 1.06333 D31 3.08244 0.00157 0.00000 0.03925 0.03933 3.12178 D32 -1.06965 0.00145 0.00000 0.03845 0.03832 -1.03132 D33 0.90507 0.00105 0.00000 -0.01375 -0.01410 0.89098 D34 -1.50460 0.00161 0.00000 0.03358 0.03354 -1.47106 D35 1.68804 -0.00332 0.00000 0.07008 0.07023 1.75827 D36 -1.77636 0.00834 0.00000 -0.05160 -0.05212 -1.82849 D37 3.06817 0.00454 0.00000 -0.04630 -0.04647 3.02171 D38 -0.15371 0.00482 0.00000 -0.07841 -0.07817 -0.23188 D39 1.41955 0.00309 0.00000 -0.01286 -0.01324 1.40631 D40 -0.01910 -0.00071 0.00000 -0.00756 -0.00759 -0.02668 D41 3.04221 -0.00043 0.00000 -0.03967 -0.03929 3.00292 D42 -0.00810 -0.00022 0.00000 -0.00549 -0.00565 -0.01375 D43 -1.69699 -0.00279 0.00000 -0.02537 -0.02506 -1.72205 D44 1.34284 -0.00286 0.00000 -0.06624 -0.06579 1.27705 D45 -1.39594 0.00205 0.00000 0.04527 0.04471 -1.35123 D46 -3.08483 -0.00051 0.00000 0.02539 0.02530 -3.05953 D47 -0.04500 -0.00058 0.00000 -0.01548 -0.01543 -0.06043 D48 1.66801 0.00236 0.00000 0.01374 0.01339 1.68140 D49 -0.02088 -0.00021 0.00000 -0.00613 -0.00602 -0.02690 D50 3.01895 -0.00028 0.00000 -0.04701 -0.04675 2.97220 D51 0.48449 -0.00288 0.00000 -0.00921 -0.00888 0.47561 D52 1.92955 -0.00419 0.00000 0.06701 0.06740 1.99694 D53 -1.35608 -0.00282 0.00000 -0.01208 -0.01180 -1.36788 D54 -1.21580 -0.00108 0.00000 0.03362 0.03332 -1.18248 D55 0.22925 -0.00239 0.00000 0.10984 0.10960 0.33885 D56 -3.05638 -0.00103 0.00000 0.03075 0.03041 -3.02598 D57 1.82090 -0.00123 0.00000 -0.00781 -0.00768 1.81322 D58 -3.01723 -0.00254 0.00000 0.06842 0.06860 -2.94864 D59 -0.01968 -0.00117 0.00000 -0.01068 -0.01060 -0.03028 D60 -0.42928 0.00242 0.00000 0.00408 0.00439 -0.42490 D61 -1.86978 -0.00014 0.00000 -0.08623 -0.08634 -1.95612 D62 1.40766 -0.00133 0.00000 -0.01129 -0.01115 1.39651 Item Value Threshold Converged? Maximum Force 0.035250 0.000450 NO RMS Force 0.006738 0.000300 NO Maximum Displacement 0.095473 0.001800 NO RMS Displacement 0.026843 0.001200 NO Predicted change in Energy=-8.541430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732943 -0.871495 0.575462 2 1 0 -0.965618 -1.614114 0.338488 3 1 0 -2.715862 -1.259274 0.870854 4 6 0 -1.472357 0.450732 0.632107 5 1 0 -2.219142 1.151149 1.031176 6 1 0 -0.455336 0.842376 0.505998 7 6 0 -2.568293 -1.515702 -1.377355 8 1 0 -1.551941 -1.337570 -1.745220 9 1 0 -2.832420 -2.580312 -1.297016 10 6 0 -3.488101 -0.559754 -1.130342 11 1 0 -4.519416 -0.855074 -0.870400 12 6 0 -3.188617 0.831431 -1.053168 13 1 0 -4.013860 1.504102 -0.766547 14 6 0 -1.929660 1.327239 -1.154367 15 1 0 -1.087870 0.780656 -1.596724 16 1 0 -1.735475 2.396527 -0.980567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093813 0.000000 3 H 1.097160 1.863512 0.000000 4 C 1.348850 2.146296 2.127775 0.000000 5 H 2.129590 3.114132 2.466287 1.098876 0.000000 6 H 2.138798 2.514516 3.108059 1.097096 1.866056 7 C 2.219528 2.349972 2.267593 3.017594 3.610405 8 H 2.373932 2.182222 2.864383 2.975911 3.787778 9 H 2.763165 2.663336 2.541336 3.841681 4.440764 10 C 2.467292 3.103555 2.256206 2.861911 3.034734 11 H 3.139303 3.829756 2.539321 3.639675 3.596135 12 C 2.769725 3.585961 2.880348 2.435289 2.320904 13 H 3.556266 4.498461 3.464409 3.086269 2.564643 14 C 2.804539 3.436503 3.377822 2.041784 2.211652 15 H 2.804303 3.081382 3.591743 2.285687 2.884944 16 H 3.619558 4.291600 4.213526 2.540879 2.414955 6 7 8 9 10 6 H 0.000000 7 C 3.684038 0.000000 8 H 3.320044 1.095458 0.000000 9 H 4.540504 1.099823 1.839815 0.000000 10 C 3.720382 1.349406 2.175267 2.130809 0.000000 11 H 4.614386 2.121394 3.131138 2.450388 1.103810 12 C 3.146736 2.449271 2.803963 3.438942 1.425146 13 H 3.836710 3.403228 3.885093 4.284814 2.160618 14 C 2.272782 2.922309 2.755538 4.013013 2.447459 15 H 2.196667 2.740992 2.173545 3.798603 2.788426 16 H 2.502802 4.019522 3.816001 5.106109 3.440019 11 12 13 14 15 11 H 0.000000 12 C 2.156091 0.000000 13 H 2.414971 1.102571 0.000000 14 C 3.398524 1.356849 2.127339 0.000000 15 H 3.870229 2.170523 3.126337 1.096834 0.000000 16 H 4.281983 2.136918 2.456270 1.100587 1.846640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146218 1.489457 -0.278878 2 1 0 -0.563489 2.136967 0.497680 3 1 0 -0.787848 1.287252 -1.145587 4 6 0 1.130687 1.055466 -0.255123 5 1 0 1.564418 0.546259 -1.126967 6 1 0 1.836480 1.386912 0.516641 7 6 0 -1.584913 0.021466 0.558657 8 1 0 -1.134298 0.294895 1.518974 9 1 0 -2.598982 0.421471 0.412810 10 6 0 -1.037462 -0.810071 -0.352244 11 1 0 -1.626903 -1.107706 -1.236760 12 6 0 0.320860 -1.240265 -0.321679 13 1 0 0.668071 -1.856303 -1.167614 14 6 0 1.219580 -0.799172 0.594169 15 1 0 0.945736 -0.335047 1.549492 16 1 0 2.281608 -1.075984 0.511928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5157620 4.0144213 2.6491696 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1061959288 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.005742 -0.001184 0.029534 Ang= 3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.130197566096 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0061 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 0.011046247 -0.010447631 0.023030793 2 1 0.003873565 -0.002248421 0.004666694 3 1 0.002883559 -0.004088199 0.014344185 4 6 0.016875656 -0.001641073 0.032588271 5 1 0.003274799 0.001109909 0.014728830 6 1 0.004400074 0.000429204 0.005186033 7 6 -0.002008502 -0.010544891 -0.014987331 8 1 -0.000139380 0.002721516 -0.005622897 9 1 -0.000176227 -0.000079673 -0.000585786 10 6 -0.016008207 0.012504182 -0.017911297 11 1 -0.000620869 0.000477582 -0.000610480 12 6 -0.019453592 -0.001097297 -0.019481848 13 1 -0.000796008 -0.000342160 -0.000474005 14 6 -0.003284529 0.013662176 -0.026776554 15 1 0.000181445 -0.000975444 -0.006919145 16 1 -0.000048032 0.000560219 -0.001175462 ------------------------------------------------------------------- Cartesian Forces: Max 0.032588271 RMS 0.010702279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027146704 RMS 0.005192755 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00058 0.00607 0.00824 0.01096 0.01421 Eigenvalues --- 0.01489 0.01636 0.01668 0.01767 0.01963 Eigenvalues --- 0.02195 0.02358 0.02566 0.02859 0.02975 Eigenvalues --- 0.03420 0.04373 0.04682 0.05163 0.05383 Eigenvalues --- 0.06630 0.08086 0.08576 0.09085 0.09736 Eigenvalues --- 0.10133 0.11450 0.11591 0.27811 0.29089 Eigenvalues --- 0.30130 0.31327 0.32809 0.34229 0.35524 Eigenvalues --- 0.35755 0.36691 0.37241 0.41713 0.63351 Eigenvalues --- 0.72260 0.78977 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D38 D52 1 -0.34268 0.29033 -0.24176 -0.21986 0.20630 D5 D35 D58 D9 D44 1 0.19162 0.18930 0.18838 -0.18592 -0.16983 RFO step: Lambda0=5.148116979D-03 Lambda=-2.50180465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02677786 RMS(Int)= 0.00065363 Iteration 2 RMS(Cart)= 0.00057042 RMS(Int)= 0.00039192 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00039192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06701 0.00204 0.00000 -0.00022 -0.00024 2.06677 R2 2.07333 0.00583 0.00000 -0.00140 -0.00168 2.07165 R3 2.54896 0.01003 0.00000 0.01704 0.01670 2.56566 R4 4.12380 0.01659 0.00000 0.09985 0.09972 4.22352 R5 4.26361 0.02715 0.00000 0.16006 0.16031 4.42392 R6 2.07657 0.00418 0.00000 0.00080 0.00048 2.07705 R7 2.07321 0.00168 0.00000 0.00115 0.00126 2.07447 R8 3.85841 0.02350 0.00000 -0.03029 -0.03040 3.82801 R9 4.38587 0.02404 0.00000 0.15364 0.15372 4.53959 R10 4.15110 0.01382 0.00000 0.10955 0.10946 4.26056 R11 2.07011 0.00237 0.00000 0.00020 0.00025 2.07036 R12 2.07837 0.00008 0.00000 0.00008 0.00008 2.07844 R13 2.55001 0.00952 0.00000 0.01068 0.01070 2.56071 R14 2.08590 0.00031 0.00000 -0.00088 -0.00088 2.08501 R15 2.69314 0.00157 0.00000 -0.01463 -0.01430 2.67884 R16 2.08356 0.00026 0.00000 -0.00112 -0.00112 2.08244 R17 2.56407 0.00920 0.00000 0.01312 0.01346 2.57753 R18 2.07272 0.00240 0.00000 0.00130 0.00127 2.07399 R19 2.07981 0.00035 0.00000 0.00118 0.00118 2.08099 A1 2.03402 0.00137 0.00000 0.00784 0.00715 2.04118 A2 2.14016 0.00222 0.00000 -0.00580 -0.00539 2.13478 A3 2.10393 -0.00295 0.00000 -0.00639 -0.00706 2.09686 A4 1.50309 0.00173 0.00000 -0.03550 -0.03540 1.46769 A5 1.52903 0.00382 0.00000 -0.01517 -0.01506 1.51397 A6 2.10456 -0.00128 0.00000 -0.01200 -0.01268 2.09187 A7 2.12257 0.00096 0.00000 -0.00824 -0.00882 2.11375 A8 1.91856 -0.00124 0.00000 0.00138 0.00135 1.91991 A9 2.03107 0.00134 0.00000 0.00317 0.00148 2.03255 A10 1.46250 -0.00165 0.00000 0.03326 0.03321 1.49571 A11 1.52458 -0.00112 0.00000 0.03837 0.03866 1.56325 A12 1.44035 0.00376 0.00000 -0.01981 -0.02000 1.42035 A13 1.40308 0.00218 0.00000 -0.03547 -0.03537 1.36771 A14 1.98750 0.00057 0.00000 -0.00017 -0.00012 1.98738 A15 2.18792 -0.00079 0.00000 0.00027 -0.00077 2.18715 A16 2.10443 0.00048 0.00000 -0.00359 -0.00353 2.10091 A17 1.47869 0.00523 0.00000 -0.01340 -0.01311 1.46557 A18 1.27596 -0.00059 0.00000 -0.04299 -0.04311 1.23285 A19 1.59877 0.00249 0.00000 0.02157 0.02135 1.62012 A20 1.75453 -0.00116 0.00000 -0.00088 -0.00088 1.75364 A21 2.08340 -0.00015 0.00000 -0.00047 -0.00027 2.08312 A22 2.16302 0.00122 0.00000 -0.01226 -0.01271 2.15032 A23 2.03170 -0.00102 0.00000 0.01030 0.01027 2.04197 A24 1.84511 -0.00013 0.00000 -0.01615 -0.01634 1.82877 A25 1.56594 0.00189 0.00000 0.02464 0.02457 1.59051 A26 1.19078 -0.00115 0.00000 -0.03675 -0.03691 1.15387 A27 2.04019 -0.00093 0.00000 0.01050 0.01048 2.05067 A28 2.15035 0.00063 0.00000 -0.01421 -0.01475 2.13560 A29 2.08395 0.00035 0.00000 -0.00018 -0.00004 2.08391 A30 1.55649 0.00267 0.00000 0.05434 0.05478 1.61126 A31 1.53785 -0.00254 0.00000 0.02874 0.02889 1.56673 A32 1.81253 -0.00122 0.00000 -0.01913 -0.01924 1.79330 A33 2.16529 0.00131 0.00000 -0.00405 -0.00632 2.15897 A34 2.10244 -0.00090 0.00000 -0.00691 -0.00714 2.09530 A35 1.99592 -0.00018 0.00000 -0.00337 -0.00359 1.99233 A36 1.39076 0.00322 0.00000 -0.02611 -0.02607 1.36470 D1 1.67337 -0.00503 0.00000 0.03785 0.03794 1.71131 D2 -1.57586 0.00147 0.00000 -0.00853 -0.00862 -1.58447 D3 -1.88600 0.00452 0.00000 -0.04136 -0.04163 -1.92763 D4 1.36085 -0.00217 0.00000 0.00399 0.00378 1.36462 D5 -2.96559 -0.00629 0.00000 0.06660 0.06624 -2.89934 D6 -0.07097 -0.00114 0.00000 -0.01592 -0.01582 -0.08679 D7 1.66603 -0.00295 0.00000 0.02969 0.02985 1.69588 D8 0.06418 0.00074 0.00000 0.01926 0.01910 0.08328 D9 2.95880 0.00589 0.00000 -0.06327 -0.06296 2.89583 D10 -1.58739 0.00408 0.00000 -0.01765 -0.01729 -1.60469 D11 -0.89759 -0.00144 0.00000 0.01263 0.01365 -0.88394 D12 1.11397 0.00016 0.00000 -0.01917 -0.01925 1.09472 D13 -3.06988 -0.00075 0.00000 -0.02067 -0.02085 -3.09074 D14 -1.02362 -0.00139 0.00000 -0.00540 -0.00553 -1.02916 D15 -1.34960 0.00053 0.00000 -0.03661 -0.03638 -1.38598 D16 2.02651 -0.00433 0.00000 0.04318 0.04327 2.06978 D17 0.56168 -0.00201 0.00000 -0.01656 -0.01679 0.54489 D18 1.52807 -0.00044 0.00000 0.02893 0.02888 1.55695 D19 -1.85065 0.00415 0.00000 -0.05226 -0.05237 -1.90302 D20 -0.42405 0.00157 0.00000 0.00418 0.00416 -0.41989 D21 0.97253 -0.00028 0.00000 -0.00131 -0.00107 0.97146 D22 -1.19377 -0.00156 0.00000 0.00657 0.00590 -1.18786 D23 3.08860 -0.00062 0.00000 0.00417 0.00404 3.09264 D24 -1.12759 0.00179 0.00000 -0.00048 0.00016 -1.12743 D25 2.98930 0.00050 0.00000 0.00741 0.00714 2.99644 D26 0.98848 0.00144 0.00000 0.00500 0.00527 0.99376 D27 3.11544 0.00009 0.00000 0.00545 0.00572 3.12115 D28 0.94914 -0.00119 0.00000 0.01334 0.01269 0.96183 D29 -1.05167 -0.00026 0.00000 0.01093 0.01083 -1.04085 D30 1.06333 0.00130 0.00000 0.02105 0.02149 1.08482 D31 3.12178 0.00090 0.00000 0.03753 0.03764 -3.12377 D32 -1.03132 0.00069 0.00000 0.03505 0.03489 -0.99643 D33 0.89098 0.00101 0.00000 -0.01386 -0.01422 0.87676 D34 -1.47106 0.00102 0.00000 0.02739 0.02732 -1.44374 D35 1.75827 -0.00245 0.00000 0.07335 0.07340 1.83167 D36 -1.82849 0.00600 0.00000 -0.05330 -0.05372 -1.88221 D37 3.02171 0.00330 0.00000 -0.05336 -0.05339 2.96832 D38 -0.23188 0.00382 0.00000 -0.07947 -0.07920 -0.31108 D39 1.40631 0.00233 0.00000 -0.00465 -0.00503 1.40128 D40 -0.02668 -0.00038 0.00000 -0.00470 -0.00470 -0.03138 D41 3.00292 0.00015 0.00000 -0.03082 -0.03050 2.97241 D42 -0.01375 -0.00019 0.00000 -0.00526 -0.00537 -0.01912 D43 -1.72205 -0.00201 0.00000 -0.02905 -0.02887 -1.75092 D44 1.27705 -0.00158 0.00000 -0.06053 -0.06021 1.21683 D45 -1.35123 0.00124 0.00000 0.04752 0.04713 -1.30410 D46 -3.05953 -0.00058 0.00000 0.02373 0.02364 -3.03589 D47 -0.06043 -0.00016 0.00000 -0.00775 -0.00771 -0.06814 D48 1.68140 0.00180 0.00000 0.02153 0.02132 1.70272 D49 -0.02690 -0.00002 0.00000 -0.00227 -0.00218 -0.02908 D50 2.97220 0.00040 0.00000 -0.03374 -0.03352 2.93867 D51 0.47561 -0.00208 0.00000 -0.00831 -0.00801 0.46761 D52 1.99694 -0.00340 0.00000 0.06343 0.06358 2.06052 D53 -1.36788 -0.00213 0.00000 -0.01786 -0.01762 -1.38550 D54 -1.18248 -0.00098 0.00000 0.02976 0.02958 -1.15290 D55 0.33885 -0.00231 0.00000 0.10149 0.10117 0.44002 D56 -3.02598 -0.00103 0.00000 0.02020 0.01997 -3.00600 D57 1.81322 -0.00064 0.00000 -0.00169 -0.00156 1.81166 D58 -2.94864 -0.00197 0.00000 0.07005 0.07003 -2.87861 D59 -0.03028 -0.00070 0.00000 -0.01124 -0.01116 -0.04144 D60 -0.42490 0.00181 0.00000 0.00441 0.00464 -0.42026 D61 -1.95612 0.00039 0.00000 -0.08099 -0.08088 -2.03699 D62 1.39651 -0.00071 0.00000 -0.00373 -0.00359 1.39292 Item Value Threshold Converged? Maximum Force 0.027147 0.000450 NO RMS Force 0.005193 0.000300 NO Maximum Displacement 0.098311 0.001800 NO RMS Displacement 0.026925 0.001200 NO Predicted change in Energy=-6.291848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711064 -0.883306 0.578193 2 1 0 -0.932148 -1.619477 0.360269 3 1 0 -2.683494 -1.270532 0.904143 4 6 0 -1.456765 0.449454 0.627254 5 1 0 -2.197425 1.131972 1.067339 6 1 0 -0.434028 0.835755 0.527933 7 6 0 -2.572426 -1.499201 -1.364887 8 1 0 -1.566911 -1.321152 -1.761819 9 1 0 -2.825841 -2.563925 -1.256050 10 6 0 -3.514246 -0.546452 -1.161290 11 1 0 -4.545920 -0.849807 -0.914333 12 6 0 -3.215529 0.837383 -1.088462 13 1 0 -4.036214 1.521483 -0.818571 14 6 0 -1.937980 1.312251 -1.141208 15 1 0 -1.109023 0.777701 -1.622461 16 1 0 -1.737896 2.378770 -0.953670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093686 0.000000 3 H 1.096270 1.866755 0.000000 4 C 1.357690 2.151041 2.130700 0.000000 5 H 2.130060 3.109879 2.456608 1.099128 0.000000 6 H 2.142082 2.510857 3.104525 1.097764 1.867692 7 C 2.212879 2.383514 2.283227 3.001763 3.602696 8 H 2.384983 2.234989 2.890791 2.975709 3.797301 9 H 2.726107 2.662807 2.521818 3.808104 4.410522 10 C 2.527991 3.183356 2.341037 2.902404 3.085112 11 H 3.203930 3.908497 2.636759 3.688827 3.656487 12 C 2.828767 3.653602 2.949041 2.487453 2.402248 13 H 3.624953 4.570615 3.548654 3.145348 2.662615 14 C 2.797910 3.444003 3.377872 2.025696 2.231029 15 H 2.822105 3.115921 3.613578 2.299976 2.923210 16 H 3.603952 4.285049 4.202741 2.510104 2.418709 6 7 8 9 10 6 H 0.000000 7 C 3.688839 0.000000 8 H 3.343447 1.095589 0.000000 9 H 4.523405 1.099865 1.839889 0.000000 10 C 3.775144 1.355067 2.180116 2.133794 0.000000 11 H 4.672142 2.125885 3.132872 2.452273 1.103342 12 C 3.217061 2.439184 2.798325 3.427658 1.417581 13 H 3.906282 3.400834 3.881719 4.283335 2.160154 14 C 2.296726 2.890816 2.730872 3.978219 2.437170 15 H 2.254592 2.718855 2.152734 3.774677 2.784090 16 H 2.505218 3.988007 3.791011 5.070040 3.428623 11 12 13 14 15 11 H 0.000000 12 C 2.155660 0.000000 13 H 2.427342 1.101979 0.000000 14 C 3.395190 1.363970 2.133180 0.000000 15 H 3.868137 2.173956 3.125364 1.097506 0.000000 16 H 4.279049 2.139496 2.456717 1.101212 1.845586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010238 1.519363 -0.279361 2 1 0 -0.347373 2.223644 0.486458 3 1 0 -0.655943 1.392025 -1.156092 4 6 0 1.226103 0.958793 -0.256041 5 1 0 1.610097 0.443390 -1.147664 6 1 0 1.969315 1.255512 0.495411 7 6 0 -1.555823 0.170168 0.549899 8 1 0 -1.092818 0.386920 1.518899 9 1 0 -2.516365 0.681909 0.391207 10 6 0 -1.116242 -0.753059 -0.339273 11 1 0 -1.745146 -1.008668 -1.209047 12 6 0 0.190256 -1.302161 -0.306299 13 1 0 0.482938 -1.968835 -1.133487 14 6 0 1.136132 -0.882984 0.582533 15 1 0 0.900560 -0.425251 1.551813 16 1 0 2.173605 -1.241362 0.493746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422957 4.0362900 2.6161622 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7708876073 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998994 0.004269 -0.001717 0.044599 Ang= 5.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.123716672746 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006931160 -0.007718992 0.014315337 2 1 0.003027047 -0.002037331 0.003416581 3 1 0.002091689 -0.003957777 0.011538340 4 6 0.012250319 -0.001164302 0.023904227 5 1 0.002676825 0.001350859 0.011391856 6 1 0.003331270 0.000561103 0.003591127 7 6 -0.000439961 -0.009356142 -0.008901531 8 1 -0.000221457 0.002835885 -0.004437590 9 1 -0.000203207 -0.000079637 -0.000803069 10 6 -0.011870227 0.010472057 -0.013299718 11 1 -0.000611799 0.000512604 -0.000763003 12 6 -0.014187273 -0.001807028 -0.013143579 13 1 -0.000765471 -0.000337493 -0.000522967 14 6 -0.002088172 0.011568723 -0.020109313 15 1 0.000129114 -0.001323053 -0.005061053 16 1 -0.000049857 0.000480523 -0.001115645 ------------------------------------------------------------------- Cartesian Forces: Max 0.023904227 RMS 0.007840129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019663032 RMS 0.003772301 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00309 0.00606 0.00822 0.01097 0.01419 Eigenvalues --- 0.01485 0.01634 0.01666 0.01760 0.01957 Eigenvalues --- 0.02186 0.02355 0.02572 0.02837 0.02961 Eigenvalues --- 0.03396 0.04333 0.04638 0.05054 0.05366 Eigenvalues --- 0.06607 0.07978 0.08531 0.09028 0.09617 Eigenvalues --- 0.10070 0.11340 0.11572 0.27728 0.29058 Eigenvalues --- 0.30088 0.31293 0.32697 0.34205 0.35518 Eigenvalues --- 0.35731 0.36681 0.37217 0.41649 0.62982 Eigenvalues --- 0.72129 0.78725 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D38 R5 1 0.34347 -0.27853 0.23885 0.22092 -0.20117 D52 D35 D5 D58 D9 1 -0.19856 -0.19701 -0.19167 -0.18895 0.18438 RFO step: Lambda0=2.359757960D-03 Lambda=-1.51892035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.02648922 RMS(Int)= 0.00056931 Iteration 2 RMS(Cart)= 0.00051851 RMS(Int)= 0.00030338 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00030338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06677 0.00167 0.00000 0.00165 0.00166 2.06843 R2 2.07165 0.00442 0.00000 -0.00133 -0.00143 2.07022 R3 2.56566 0.00845 0.00000 0.01787 0.01767 2.58333 R4 4.22352 0.01145 0.00000 0.08471 0.08471 4.30822 R5 4.42392 0.01966 0.00000 0.17968 0.17978 4.60370 R6 2.07705 0.00324 0.00000 0.00115 0.00102 2.07807 R7 2.07447 0.00137 0.00000 0.00237 0.00245 2.07692 R8 3.82801 0.01720 0.00000 -0.00531 -0.00552 3.82249 R9 4.53959 0.01769 0.00000 0.16274 0.16285 4.70244 R10 4.26056 0.01002 0.00000 0.09602 0.09607 4.35663 R11 2.07036 0.00165 0.00000 0.00104 0.00102 2.07139 R12 2.07844 0.00004 0.00000 -0.00071 -0.00071 2.07773 R13 2.56071 0.00781 0.00000 0.01246 0.01245 2.57316 R14 2.08501 0.00026 0.00000 -0.00085 -0.00085 2.08416 R15 2.67884 0.00092 0.00000 -0.01427 -0.01407 2.66477 R16 2.08244 0.00023 0.00000 -0.00069 -0.00069 2.08175 R17 2.57753 0.00713 0.00000 0.01289 0.01291 2.59044 R18 2.07399 0.00181 0.00000 0.00256 0.00252 2.07650 R19 2.08099 0.00027 0.00000 0.00043 0.00043 2.08142 A1 2.04118 0.00108 0.00000 0.00294 0.00207 2.04325 A2 2.13478 0.00132 0.00000 -0.00952 -0.00931 2.12547 A3 2.09686 -0.00181 0.00000 -0.00053 -0.00110 2.09576 A4 1.46769 0.00119 0.00000 -0.03145 -0.03138 1.43631 A5 1.51397 0.00218 0.00000 -0.02763 -0.02753 1.48644 A6 2.09187 -0.00078 0.00000 -0.00805 -0.00871 2.08316 A7 2.11375 0.00082 0.00000 -0.00853 -0.00884 2.10492 A8 1.91991 -0.00096 0.00000 0.00028 0.00029 1.92020 A9 2.03255 0.00099 0.00000 -0.00303 -0.00422 2.02832 A10 1.49571 -0.00103 0.00000 0.03470 0.03479 1.53050 A11 1.56325 -0.00105 0.00000 0.02734 0.02745 1.59070 A12 1.42035 0.00233 0.00000 -0.02569 -0.02590 1.39446 A13 1.36771 0.00172 0.00000 -0.02371 -0.02364 1.34407 A14 1.98738 0.00061 0.00000 0.00380 0.00368 1.99106 A15 2.18715 -0.00095 0.00000 -0.00890 -0.01001 2.17714 A16 2.10091 0.00057 0.00000 -0.00123 -0.00133 2.09957 A17 1.46557 0.00334 0.00000 -0.01258 -0.01255 1.45302 A18 1.23285 -0.00056 0.00000 -0.04318 -0.04341 1.18943 A19 1.62012 0.00167 0.00000 0.02609 0.02598 1.64610 A20 1.75364 -0.00036 0.00000 0.00030 0.00022 1.75387 A21 2.08312 -0.00007 0.00000 0.00077 0.00105 2.08417 A22 2.15032 0.00095 0.00000 -0.01205 -0.01243 2.13788 A23 2.04197 -0.00080 0.00000 0.00908 0.00904 2.05101 A24 1.82877 0.00005 0.00000 -0.01335 -0.01342 1.81536 A25 1.59051 0.00133 0.00000 0.02724 0.02722 1.61773 A26 1.15387 -0.00059 0.00000 -0.02998 -0.03019 1.12368 A27 2.05067 -0.00084 0.00000 0.00786 0.00792 2.05859 A28 2.13560 0.00066 0.00000 -0.01114 -0.01149 2.12411 A29 2.08391 0.00028 0.00000 0.00076 0.00092 2.08483 A30 1.61126 0.00141 0.00000 0.04421 0.04452 1.65578 A31 1.56673 -0.00182 0.00000 0.02287 0.02312 1.58986 A32 1.79330 -0.00054 0.00000 -0.00979 -0.00984 1.78345 A33 2.15897 0.00081 0.00000 -0.01035 -0.01183 2.14714 A34 2.09530 -0.00045 0.00000 -0.00508 -0.00546 2.08984 A35 1.99233 -0.00010 0.00000 -0.00200 -0.00231 1.99002 A36 1.36470 0.00225 0.00000 -0.01962 -0.01972 1.34498 D1 1.71131 -0.00308 0.00000 0.04816 0.04809 1.75939 D2 -1.58447 0.00113 0.00000 -0.00436 -0.00435 -1.58882 D3 -1.92763 0.00285 0.00000 -0.04208 -0.04226 -1.96989 D4 1.36462 -0.00155 0.00000 0.01008 0.01001 1.37463 D5 -2.89934 -0.00433 0.00000 0.06405 0.06382 -2.83553 D6 -0.08679 -0.00054 0.00000 -0.00606 -0.00600 -0.09279 D7 1.69588 -0.00212 0.00000 0.02462 0.02461 1.72049 D8 0.08328 0.00027 0.00000 0.01016 0.01008 0.09336 D9 2.89583 0.00407 0.00000 -0.05995 -0.05974 2.83610 D10 -1.60469 0.00248 0.00000 -0.02927 -0.02913 -1.63382 D11 -0.88394 -0.00125 0.00000 0.01077 0.01183 -0.87211 D12 1.09472 0.00027 0.00000 -0.01610 -0.01622 1.07850 D13 -3.09074 -0.00036 0.00000 -0.01877 -0.01911 -3.10984 D14 -1.02916 -0.00084 0.00000 -0.00323 -0.00338 -1.03254 D15 -1.38598 0.00058 0.00000 -0.03484 -0.03459 -1.42057 D16 2.06978 -0.00303 0.00000 0.03306 0.03304 2.10282 D17 0.54489 -0.00124 0.00000 -0.01531 -0.01521 0.52968 D18 1.55695 -0.00055 0.00000 0.02086 0.02078 1.57773 D19 -1.90302 0.00281 0.00000 -0.04785 -0.04772 -1.95074 D20 -0.41989 0.00108 0.00000 0.00479 0.00482 -0.41506 D21 0.97146 -0.00028 0.00000 -0.00285 -0.00269 0.96876 D22 -1.18786 -0.00104 0.00000 0.00549 0.00507 -1.18279 D23 3.09264 -0.00044 0.00000 0.00287 0.00283 3.09547 D24 -1.12743 0.00107 0.00000 -0.00736 -0.00688 -1.13431 D25 2.99644 0.00031 0.00000 0.00098 0.00088 2.99731 D26 0.99376 0.00091 0.00000 -0.00164 -0.00137 0.99239 D27 3.12115 -0.00006 0.00000 -0.00031 -0.00021 3.12094 D28 0.96183 -0.00082 0.00000 0.00802 0.00755 0.96939 D29 -1.04085 -0.00022 0.00000 0.00541 0.00531 -1.03554 D30 1.08482 0.00088 0.00000 0.01531 0.01551 1.10033 D31 -3.12377 0.00043 0.00000 0.02980 0.02989 -3.09388 D32 -0.99643 0.00021 0.00000 0.02434 0.02415 -0.97228 D33 0.87676 0.00088 0.00000 -0.01087 -0.01114 0.86562 D34 -1.44374 0.00050 0.00000 0.01814 0.01807 -1.42567 D35 1.83167 -0.00157 0.00000 0.07252 0.07246 1.90413 D36 -1.88221 0.00383 0.00000 -0.05233 -0.05251 -1.93472 D37 2.96832 0.00210 0.00000 -0.05736 -0.05722 2.91110 D38 -0.31108 0.00269 0.00000 -0.07598 -0.07569 -0.38676 D39 1.40128 0.00163 0.00000 0.00504 0.00475 1.40603 D40 -0.03138 -0.00010 0.00000 0.00000 0.00003 -0.03134 D41 2.97241 0.00049 0.00000 -0.01861 -0.01843 2.95398 D42 -0.01912 -0.00011 0.00000 -0.00332 -0.00338 -0.02250 D43 -1.75092 -0.00141 0.00000 -0.03065 -0.03064 -1.78156 D44 1.21683 -0.00074 0.00000 -0.04723 -0.04716 1.16968 D45 -1.30410 0.00079 0.00000 0.04810 0.04799 -1.25611 D46 -3.03589 -0.00052 0.00000 0.02077 0.02074 -3.01516 D47 -0.06814 0.00015 0.00000 0.00418 0.00422 -0.06392 D48 1.70272 0.00141 0.00000 0.02933 0.02931 1.73203 D49 -0.02908 0.00010 0.00000 0.00200 0.00206 -0.02702 D50 2.93867 0.00077 0.00000 -0.01459 -0.01446 2.92421 D51 0.46761 -0.00134 0.00000 -0.00804 -0.00779 0.45981 D52 2.06052 -0.00255 0.00000 0.04844 0.04835 2.10887 D53 -1.38550 -0.00148 0.00000 -0.02262 -0.02245 -1.40795 D54 -1.15290 -0.00077 0.00000 0.02246 0.02247 -1.13043 D55 0.44002 -0.00197 0.00000 0.07893 0.07861 0.51863 D56 -3.00600 -0.00091 0.00000 0.00787 0.00781 -2.99820 D57 1.81166 -0.00019 0.00000 0.00622 0.00635 1.81801 D58 -2.87861 -0.00139 0.00000 0.06269 0.06250 -2.81611 D59 -0.04144 -0.00033 0.00000 -0.00837 -0.00831 -0.04975 D60 -0.42026 0.00123 0.00000 0.00514 0.00521 -0.41505 D61 -2.03699 0.00073 0.00000 -0.06301 -0.06275 -2.09974 D62 1.39292 -0.00021 0.00000 0.00468 0.00478 1.39770 Item Value Threshold Converged? Maximum Force 0.019663 0.000450 NO RMS Force 0.003772 0.000300 NO Maximum Displacement 0.096741 0.001800 NO RMS Displacement 0.026625 0.001200 NO Predicted change in Energy=-4.998913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693290 -0.897617 0.584423 2 1 0 -0.901653 -1.625402 0.380182 3 1 0 -2.649403 -1.289848 0.947955 4 6 0 -1.442677 0.445548 0.628072 5 1 0 -2.170133 1.114283 1.110638 6 1 0 -0.415030 0.826008 0.543654 7 6 0 -2.575218 -1.483207 -1.349199 8 1 0 -1.580517 -1.300182 -1.771777 9 1 0 -2.820553 -2.547648 -1.224103 10 6 0 -3.537717 -0.533185 -1.190573 11 1 0 -4.572029 -0.842423 -0.964870 12 6 0 -3.239194 0.843183 -1.120028 13 1 0 -4.057595 1.536828 -0.869764 14 6 0 -1.947443 1.301755 -1.133670 15 1 0 -1.130704 0.775867 -1.647306 16 1 0 -1.743756 2.366958 -0.941254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094566 0.000000 3 H 1.095515 1.868045 0.000000 4 C 1.367041 2.154760 2.137782 0.000000 5 H 2.133547 3.106201 2.456830 1.099668 0.000000 6 H 2.146274 2.504584 3.103665 1.099061 1.866806 7 C 2.204452 2.410766 2.306470 2.985355 3.600256 8 H 2.393001 2.279813 2.922253 2.970833 3.805996 9 H 2.695198 2.665791 2.515788 3.779989 4.391333 10 C 2.585601 3.257152 2.436173 2.941867 3.143248 11 H 3.269632 3.986712 2.748741 3.740211 3.729012 12 C 2.885370 3.715998 3.028899 2.538000 2.488425 13 H 3.692035 4.639184 3.643790 3.205028 2.768221 14 C 2.802441 3.457409 3.397399 2.022774 2.263107 15 H 2.845639 3.151073 3.648151 2.320298 2.966681 16 H 3.603843 4.288854 4.214444 2.499050 2.441568 6 7 8 9 10 6 H 0.000000 7 C 3.685347 0.000000 8 H 3.352651 1.096130 0.000000 9 H 4.504783 1.099488 1.842229 0.000000 10 C 3.821796 1.361656 2.180989 2.138576 0.000000 11 H 4.726515 2.132033 3.132058 2.458183 1.102892 12 C 3.277810 2.430118 2.787472 3.418162 1.410136 13 H 3.971309 3.398222 3.872747 4.282380 2.158274 14 C 2.321216 2.862965 2.704052 3.948216 2.428830 15 H 2.305430 2.697945 2.127864 3.752392 2.777757 16 H 2.518927 3.959990 3.763554 5.039132 3.419252 11 12 13 14 15 11 H 0.000000 12 C 2.154481 0.000000 13 H 2.436087 1.101615 0.000000 14 C 3.393293 1.370801 2.139543 0.000000 15 H 3.863586 2.174462 3.122551 1.098838 0.000000 16 H 4.277827 2.142472 2.459284 1.101440 1.845512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205924 1.530450 -0.275524 2 1 0 -0.006615 2.285759 0.487633 3 1 0 -0.434967 1.525352 -1.163999 4 6 0 1.354790 0.789844 -0.255202 5 1 0 1.672570 0.262699 -1.166467 6 1 0 2.140284 0.995892 0.485391 7 6 0 -1.494424 0.389617 0.541129 8 1 0 -1.013591 0.518682 1.517675 9 1 0 -2.362980 1.043932 0.378787 10 6 0 -1.224784 -0.622587 -0.328839 11 1 0 -1.902058 -0.799067 -1.181203 12 6 0 -0.014978 -1.346369 -0.297361 13 1 0 0.177275 -2.066210 -1.108794 14 6 0 0.996168 -1.022019 0.569516 15 1 0 0.818486 -0.563041 1.551968 16 1 0 1.975420 -1.517619 0.476702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3909020 4.0286944 2.5803120 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3937528287 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997531 0.001470 -0.001985 0.070186 Ang= 8.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118504083158 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004087135 -0.004593660 0.006625768 2 1 0.001960902 -0.001594867 0.002325532 3 1 0.001303952 -0.003336442 0.008846576 4 6 0.007906293 -0.001275484 0.015771596 5 1 0.002077707 0.001268263 0.007897872 6 1 0.002019676 0.000403335 0.002119378 7 6 0.000840311 -0.007298227 -0.003621548 8 1 -0.000222615 0.002372712 -0.003289765 9 1 -0.000171519 -0.000106258 -0.000773920 10 6 -0.008243543 0.007514472 -0.009158828 11 1 -0.000537400 0.000405639 -0.000855762 12 6 -0.009871936 -0.001618093 -0.008014819 13 1 -0.000625054 -0.000227542 -0.000532398 14 6 -0.000515636 0.009075256 -0.013554442 15 1 0.000004493 -0.001278447 -0.003066428 16 1 -0.000012767 0.000289343 -0.000718811 ------------------------------------------------------------------- Cartesian Forces: Max 0.015771596 RMS 0.005226648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012822165 RMS 0.002462393 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00319 0.00605 0.00820 0.01095 0.01409 Eigenvalues --- 0.01472 0.01628 0.01659 0.01751 0.01950 Eigenvalues --- 0.02179 0.02349 0.02580 0.02800 0.02929 Eigenvalues --- 0.03369 0.04291 0.04576 0.04933 0.05285 Eigenvalues --- 0.06562 0.07869 0.08492 0.08956 0.09458 Eigenvalues --- 0.09952 0.11209 0.11442 0.27626 0.29023 Eigenvalues --- 0.30033 0.31251 0.32602 0.34182 0.35511 Eigenvalues --- 0.35706 0.36671 0.37192 0.41599 0.62552 Eigenvalues --- 0.71969 0.78452 Eigenvectors required to have negative eigenvalues: R8 D55 R5 D61 D38 1 0.32678 -0.26812 -0.23934 0.23321 0.22083 R9 D35 D58 D5 D52 1 -0.21397 -0.20595 -0.18553 -0.18486 -0.18325 RFO step: Lambda0=3.471465057D-04 Lambda=-8.00530432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.02621006 RMS(Int)= 0.00044603 Iteration 2 RMS(Cart)= 0.00040437 RMS(Int)= 0.00020582 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06843 0.00117 0.00000 0.00364 0.00366 2.07209 R2 2.07022 0.00329 0.00000 -0.00047 -0.00028 2.06995 R3 2.58333 0.00583 0.00000 0.01335 0.01339 2.59672 R4 4.30822 0.00681 0.00000 0.06848 0.06867 4.37690 R5 4.60370 0.01282 0.00000 0.19845 0.19830 4.80200 R6 2.07807 0.00228 0.00000 0.00075 0.00076 2.07883 R7 2.07692 0.00083 0.00000 0.00272 0.00274 2.07966 R8 3.82249 0.01124 0.00000 0.05826 0.05822 3.88071 R9 4.70244 0.01175 0.00000 0.16491 0.16498 4.86742 R10 4.35663 0.00629 0.00000 0.07666 0.07670 4.43333 R11 2.07139 0.00115 0.00000 0.00176 0.00167 2.07306 R12 2.07773 0.00005 0.00000 -0.00135 -0.00135 2.07638 R13 2.57316 0.00602 0.00000 0.01141 0.01141 2.58457 R14 2.08416 0.00022 0.00000 -0.00064 -0.00064 2.08353 R15 2.66477 0.00087 0.00000 -0.00910 -0.00914 2.65563 R16 2.08175 0.00020 0.00000 0.00000 0.00000 2.08175 R17 2.59044 0.00536 0.00000 0.00766 0.00742 2.59785 R18 2.07650 0.00115 0.00000 0.00306 0.00299 2.07950 R19 2.08142 0.00015 0.00000 -0.00111 -0.00111 2.08031 A1 2.04325 0.00067 0.00000 -0.00560 -0.00648 2.03677 A2 2.12547 0.00072 0.00000 -0.01208 -0.01222 2.11325 A3 2.09576 -0.00097 0.00000 0.00719 0.00674 2.10250 A4 1.43631 0.00073 0.00000 -0.02064 -0.02060 1.41571 A5 1.48644 0.00098 0.00000 -0.04248 -0.04230 1.44414 A6 2.08316 -0.00036 0.00000 0.00146 0.00106 2.08422 A7 2.10492 0.00055 0.00000 -0.00519 -0.00518 2.09974 A8 1.92020 -0.00055 0.00000 -0.00235 -0.00227 1.91793 A9 2.02832 0.00063 0.00000 -0.00791 -0.00805 2.02027 A10 1.53050 -0.00058 0.00000 0.02729 0.02741 1.55791 A11 1.59070 -0.00088 0.00000 0.00506 0.00494 1.59564 A12 1.39446 0.00131 0.00000 -0.02538 -0.02547 1.36899 A13 1.34407 0.00124 0.00000 -0.00141 -0.00133 1.34274 A14 1.99106 0.00055 0.00000 0.00713 0.00682 1.99788 A15 2.17714 -0.00096 0.00000 -0.01788 -0.01874 2.15839 A16 2.09957 0.00055 0.00000 0.00138 0.00107 2.10065 A17 1.45302 0.00176 0.00000 -0.01254 -0.01282 1.44020 A18 1.18943 -0.00054 0.00000 -0.03726 -0.03762 1.15181 A19 1.64610 0.00106 0.00000 0.02746 0.02752 1.67362 A20 1.75387 0.00003 0.00000 0.00184 0.00178 1.75565 A21 2.08417 -0.00002 0.00000 0.00178 0.00206 2.08623 A22 2.13788 0.00062 0.00000 -0.00789 -0.00818 2.12970 A23 2.05101 -0.00054 0.00000 0.00495 0.00492 2.05593 A24 1.81536 0.00000 0.00000 -0.01026 -0.01021 1.80514 A25 1.61773 0.00095 0.00000 0.02843 0.02842 1.64616 A26 1.12368 -0.00030 0.00000 -0.01449 -0.01464 1.10904 A27 2.05859 -0.00061 0.00000 0.00263 0.00276 2.06135 A28 2.12411 0.00050 0.00000 -0.00356 -0.00377 2.12034 A29 2.08483 0.00021 0.00000 0.00184 0.00190 2.08673 A30 1.65578 0.00054 0.00000 0.02172 0.02175 1.67754 A31 1.58986 -0.00120 0.00000 0.00721 0.00735 1.59721 A32 1.78345 -0.00012 0.00000 -0.00140 -0.00139 1.78206 A33 2.14714 0.00041 0.00000 -0.01315 -0.01338 2.13376 A34 2.08984 -0.00014 0.00000 0.00110 0.00093 2.09077 A35 1.99002 0.00000 0.00000 0.00155 0.00144 1.99146 A36 1.34498 0.00142 0.00000 -0.00347 -0.00359 1.34139 D1 1.75939 -0.00153 0.00000 0.05625 0.05595 1.81534 D2 -1.58882 0.00062 0.00000 -0.00002 0.00015 -1.58867 D3 -1.96989 0.00149 0.00000 -0.03574 -0.03569 -2.00558 D4 1.37463 -0.00082 0.00000 0.02189 0.02209 1.39672 D5 -2.83553 -0.00253 0.00000 0.04792 0.04789 -2.78764 D6 -0.09279 -0.00008 0.00000 0.01293 0.01287 -0.07992 D7 1.72049 -0.00130 0.00000 0.01502 0.01488 1.73536 D8 0.09336 -0.00012 0.00000 -0.01157 -0.01163 0.08173 D9 2.83610 0.00233 0.00000 -0.04656 -0.04665 2.78944 D10 -1.63382 0.00111 0.00000 -0.04447 -0.04465 -1.67846 D11 -0.87211 -0.00106 0.00000 0.00642 0.00729 -0.86483 D12 1.07850 0.00020 0.00000 -0.00987 -0.00998 1.06853 D13 -3.10984 -0.00018 0.00000 -0.01406 -0.01446 -3.12430 D14 -1.03254 -0.00047 0.00000 -0.00163 -0.00172 -1.03426 D15 -1.42057 0.00050 0.00000 -0.02589 -0.02586 -1.44643 D16 2.10282 -0.00184 0.00000 0.00712 0.00710 2.10992 D17 0.52968 -0.00055 0.00000 -0.01227 -0.01192 0.51776 D18 1.57773 -0.00043 0.00000 0.00588 0.00583 1.58356 D19 -1.95074 0.00173 0.00000 -0.02603 -0.02599 -1.97673 D20 -0.41506 0.00065 0.00000 0.00686 0.00680 -0.40826 D21 0.96876 -0.00020 0.00000 -0.00611 -0.00612 0.96264 D22 -1.18279 -0.00052 0.00000 0.00459 0.00448 -1.17831 D23 3.09547 -0.00020 0.00000 0.00138 0.00135 3.09681 D24 -1.13431 0.00052 0.00000 -0.01818 -0.01800 -1.15231 D25 2.99731 0.00020 0.00000 -0.00747 -0.00740 2.98991 D26 0.99239 0.00051 0.00000 -0.01068 -0.01053 0.98186 D27 3.12094 -0.00014 0.00000 -0.01015 -0.01018 3.11077 D28 0.96939 -0.00046 0.00000 0.00055 0.00042 0.96981 D29 -1.03554 -0.00015 0.00000 -0.00266 -0.00271 -1.03825 D30 1.10033 0.00048 0.00000 0.00087 0.00070 1.10103 D31 -3.09388 0.00014 0.00000 0.01054 0.01046 -3.08342 D32 -0.97228 -0.00006 0.00000 0.00092 0.00073 -0.97155 D33 0.86562 0.00072 0.00000 -0.00128 -0.00139 0.86423 D34 -1.42567 0.00016 0.00000 0.00655 0.00656 -1.41911 D35 1.90413 -0.00077 0.00000 0.06274 0.06262 1.96675 D36 -1.93472 0.00204 0.00000 -0.04482 -0.04465 -1.97937 D37 2.91110 0.00104 0.00000 -0.05494 -0.05461 2.85649 D38 -0.38676 0.00147 0.00000 -0.06331 -0.06305 -0.44981 D39 1.40603 0.00108 0.00000 0.01424 0.01414 1.42017 D40 -0.03134 0.00008 0.00000 0.00413 0.00419 -0.02716 D41 2.95398 0.00050 0.00000 -0.00425 -0.00425 2.94973 D42 -0.02250 -0.00001 0.00000 0.00121 0.00111 -0.02139 D43 -1.78156 -0.00092 0.00000 -0.02742 -0.02759 -1.80915 D44 1.16968 -0.00034 0.00000 -0.02171 -0.02189 1.14779 D45 -1.25611 0.00063 0.00000 0.04406 0.04424 -1.21187 D46 -3.01516 -0.00028 0.00000 0.01543 0.01553 -2.99962 D47 -0.06392 0.00030 0.00000 0.02114 0.02124 -0.04269 D48 1.73203 0.00109 0.00000 0.03560 0.03572 1.76775 D49 -0.02702 0.00018 0.00000 0.00697 0.00702 -0.02001 D50 2.92421 0.00075 0.00000 0.01268 0.01272 2.93693 D51 0.45981 -0.00075 0.00000 -0.00900 -0.00883 0.45098 D52 2.10887 -0.00179 0.00000 0.01216 0.01209 2.12096 D53 -1.40795 -0.00091 0.00000 -0.02118 -0.02113 -1.42908 D54 -1.13043 -0.00035 0.00000 0.01113 0.01125 -1.11918 D55 0.51863 -0.00138 0.00000 0.03229 0.03218 0.55080 D56 -2.99820 -0.00050 0.00000 -0.00104 -0.00105 -2.99924 D57 1.81801 0.00015 0.00000 0.01700 0.01712 1.83513 D58 -2.81611 -0.00088 0.00000 0.03816 0.03804 -2.77807 D59 -0.04975 0.00000 0.00000 0.00482 0.00482 -0.04493 D60 -0.41505 0.00073 0.00000 0.00670 0.00660 -0.40845 D61 -2.09974 0.00084 0.00000 -0.02278 -0.02269 -2.12243 D62 1.39770 0.00004 0.00000 0.00870 0.00868 1.40638 Item Value Threshold Converged? Maximum Force 0.012822 0.000450 NO RMS Force 0.002462 0.000300 NO Maximum Displacement 0.109894 0.001800 NO RMS Displacement 0.026283 0.001200 NO Predicted change in Energy=-3.803031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682283 -0.914403 0.598617 2 1 0 -0.879588 -1.633999 0.398163 3 1 0 -2.615210 -1.318666 1.006108 4 6 0 -1.429984 0.435637 0.642854 5 1 0 -2.137073 1.100779 1.160313 6 1 0 -0.399647 0.811332 0.551321 7 6 0 -2.576551 -1.470560 -1.333849 8 1 0 -1.591696 -1.277324 -1.776751 9 1 0 -2.817538 -2.535028 -1.206832 10 6 0 -3.554487 -0.521640 -1.216444 11 1 0 -4.593362 -0.833454 -1.018613 12 6 0 -3.257177 0.850018 -1.145518 13 1 0 -4.077992 1.547748 -0.915315 14 6 0 -1.959642 1.304170 -1.141052 15 1 0 -1.151363 0.777828 -1.670750 16 1 0 -1.753317 2.368481 -0.949871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096503 0.000000 3 H 1.095368 1.865856 0.000000 4 C 1.374125 2.155505 2.148091 0.000000 5 H 2.140864 3.105021 2.471055 1.100069 0.000000 6 H 2.150710 2.496687 3.106839 1.100509 1.863679 7 C 2.200784 2.430280 2.345200 2.975829 3.609123 8 H 2.404639 2.316153 2.965400 2.968986 3.818266 9 H 2.678596 2.672735 2.533294 3.764504 4.391526 10 C 2.637017 3.316532 2.541108 2.981087 3.207847 11 H 3.331121 4.054657 2.871935 3.791836 3.810818 12 C 2.938619 3.769114 3.121667 2.590100 2.575727 13 H 3.754145 4.698780 3.748057 3.267511 2.876662 14 C 2.832922 3.488343 3.452440 2.053584 2.317139 15 H 2.880200 3.189228 3.701852 2.355311 3.015102 16 H 3.630453 4.312823 4.261897 2.525312 2.491428 6 7 8 9 10 6 H 0.000000 7 C 3.674209 0.000000 8 H 3.347146 1.097015 0.000000 9 H 4.487251 1.098771 1.846433 0.000000 10 C 3.854195 1.367696 2.176591 2.144042 0.000000 11 H 4.770457 2.138412 3.127585 2.466643 1.102555 12 C 3.323588 2.425656 2.774503 3.414027 1.405301 13 H 4.027848 3.397011 3.860670 4.282848 2.155714 14 C 2.353848 2.849014 2.683954 3.934432 2.425448 15 H 2.346018 2.683265 2.104467 3.737161 2.769479 16 H 2.551610 3.945046 3.741891 5.024240 3.415856 11 12 13 14 15 11 H 0.000000 12 C 2.153039 0.000000 13 H 2.438524 1.101616 0.000000 14 C 3.394247 1.374726 2.144224 0.000000 15 H 3.856017 2.171527 3.119073 1.100423 0.000000 16 H 4.280534 2.146066 2.465545 1.100853 1.847212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548248 1.474357 -0.265968 2 1 0 0.523494 2.251894 0.506782 3 1 0 -0.047576 1.656689 -1.166845 4 6 0 1.508573 0.491592 -0.252928 5 1 0 1.729313 -0.060472 -1.178483 6 1 0 2.315910 0.513924 0.494620 7 6 0 -1.352963 0.707748 0.534755 8 1 0 -0.865730 0.698545 1.517588 9 1 0 -2.050323 1.542687 0.380277 10 6 0 -1.348335 -0.356896 -0.323794 11 1 0 -2.067636 -0.384710 -1.158934 12 6 0 -0.333449 -1.328661 -0.300372 13 1 0 -0.316784 -2.081172 -1.104741 14 6 0 0.735817 -1.229606 0.557957 15 1 0 0.651551 -0.759410 1.549292 16 1 0 1.580430 -1.929179 0.462547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3449399 3.9783011 2.5352405 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8836104596 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993731 -0.002917 -0.000885 0.111755 Ang= -12.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114326815202 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004445816 0.001412710 0.003577505 2 1 0.000610365 -0.000943961 0.000924135 3 1 0.000450304 -0.002036673 0.005456777 4 6 0.005099376 -0.005751832 0.012072196 5 1 0.001266044 0.000865009 0.003748036 6 1 0.000370582 0.000119385 0.000409865 7 6 -0.001191203 -0.003523316 -0.002148745 8 1 0.000145347 0.001440587 -0.001460671 9 1 -0.000037293 -0.000111980 -0.000376341 10 6 -0.004075089 0.001350977 -0.005660604 11 1 -0.000332782 0.000192453 -0.000538023 12 6 -0.004305348 0.001402997 -0.004739280 13 1 -0.000364968 -0.000114194 -0.000209153 14 6 -0.002072811 0.006766338 -0.010830256 15 1 -0.000054688 -0.000947691 -0.000372463 16 1 0.000046347 -0.000120808 0.000147023 ------------------------------------------------------------------- Cartesian Forces: Max 0.012072196 RMS 0.003469217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007818110 RMS 0.001478198 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00312 0.00638 0.00811 0.01081 0.01310 Eigenvalues --- 0.01444 0.01611 0.01654 0.01757 0.01942 Eigenvalues --- 0.02183 0.02338 0.02554 0.02636 0.02860 Eigenvalues --- 0.03351 0.04261 0.04499 0.04688 0.05045 Eigenvalues --- 0.06474 0.07789 0.08476 0.08850 0.09236 Eigenvalues --- 0.09584 0.10908 0.11133 0.27531 0.28987 Eigenvalues --- 0.29966 0.31219 0.32580 0.34162 0.35505 Eigenvalues --- 0.35682 0.36667 0.37170 0.41521 0.62251 Eigenvalues --- 0.71804 0.78374 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D44 D58 1 -0.34818 0.30372 -0.25956 -0.23241 0.20301 R9 A30 D50 D52 D19 1 0.19183 0.17749 -0.17700 0.17543 -0.16882 RFO step: Lambda0=4.793324613D-03 Lambda=-5.00427688D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.03713427 RMS(Int)= 0.00137759 Iteration 2 RMS(Cart)= 0.00131291 RMS(Int)= 0.00072649 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00072648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07209 0.00034 0.00000 -0.00044 -0.00050 2.07159 R2 2.06995 0.00242 0.00000 0.00343 0.00289 2.07284 R3 2.59672 -0.00007 0.00000 0.01693 0.01645 2.61317 R4 4.37690 0.00378 0.00000 0.02028 0.02029 4.39719 R5 4.80200 0.00760 0.00000 0.13359 0.13398 4.93598 R6 2.07883 0.00118 0.00000 0.00252 0.00200 2.08083 R7 2.07966 -0.00015 0.00000 0.00095 0.00122 2.08088 R8 3.88071 0.00782 0.00000 -0.11737 -0.11807 3.76264 R9 4.86742 0.00693 0.00000 0.14449 0.14445 5.01187 R10 4.43333 0.00340 0.00000 0.03927 0.03931 4.47264 R11 2.07306 0.00096 0.00000 0.00331 0.00339 2.07645 R12 2.07638 0.00007 0.00000 -0.00043 -0.00043 2.07595 R13 2.58457 0.00196 0.00000 0.01711 0.01716 2.60173 R14 2.08353 0.00016 0.00000 -0.00092 -0.00092 2.08260 R15 2.65563 0.00225 0.00000 -0.01290 -0.01241 2.64322 R16 2.08175 0.00016 0.00000 -0.00190 -0.00190 2.07986 R17 2.59785 0.00202 0.00000 0.02495 0.02592 2.62377 R18 2.07950 0.00032 0.00000 0.00270 0.00249 2.08199 R19 2.08031 -0.00008 0.00000 0.00128 0.00128 2.08159 A1 2.03677 0.00022 0.00000 0.00466 0.00405 2.04082 A2 2.11325 0.00073 0.00000 0.00430 0.00538 2.11863 A3 2.10250 -0.00065 0.00000 -0.02031 -0.02182 2.08068 A4 1.41571 0.00058 0.00000 -0.03347 -0.03346 1.38224 A5 1.44414 0.00073 0.00000 -0.01644 -0.01661 1.42753 A6 2.08422 0.00007 0.00000 -0.02292 -0.02354 2.06068 A7 2.09974 0.00022 0.00000 -0.01071 -0.01127 2.08846 A8 1.91793 -0.00013 0.00000 -0.00064 -0.00097 1.91696 A9 2.02027 0.00037 0.00000 -0.00233 -0.00523 2.01505 A10 1.55791 -0.00076 0.00000 0.04062 0.04038 1.59829 A11 1.59564 -0.00065 0.00000 0.04816 0.04881 1.64445 A12 1.36899 0.00105 0.00000 -0.02040 -0.02131 1.34767 A13 1.34274 0.00094 0.00000 -0.05189 -0.05165 1.29109 A14 1.99788 0.00026 0.00000 0.00274 0.00285 2.00073 A15 2.15839 -0.00044 0.00000 -0.01243 -0.01383 2.14456 A16 2.10065 0.00032 0.00000 -0.00110 -0.00099 2.09965 A17 1.44020 0.00132 0.00000 -0.00777 -0.00754 1.43267 A18 1.15181 -0.00012 0.00000 -0.06035 -0.06043 1.09138 A19 1.67362 0.00077 0.00000 0.02019 0.01973 1.69335 A20 1.75565 -0.00048 0.00000 0.01410 0.01401 1.76966 A21 2.08623 -0.00002 0.00000 0.00095 0.00107 2.08730 A22 2.12970 0.00021 0.00000 -0.01713 -0.01763 2.11208 A23 2.05593 -0.00017 0.00000 0.01246 0.01255 2.06848 A24 1.80514 -0.00048 0.00000 -0.03633 -0.03712 1.76803 A25 1.64616 0.00067 0.00000 0.05439 0.05434 1.70050 A26 1.10904 -0.00002 0.00000 -0.05886 -0.05900 1.05004 A27 2.06135 -0.00023 0.00000 0.01526 0.01545 2.07681 A28 2.12034 0.00014 0.00000 -0.02516 -0.02697 2.09337 A29 2.08673 0.00011 0.00000 0.00320 0.00409 2.09082 A30 1.67754 0.00039 0.00000 0.08544 0.08650 1.76404 A31 1.59721 -0.00121 0.00000 0.01818 0.01851 1.61572 A32 1.78206 -0.00018 0.00000 -0.02807 -0.02859 1.75347 A33 2.13376 0.00037 0.00000 -0.01699 -0.02049 2.11327 A34 2.09077 -0.00011 0.00000 -0.00642 -0.00652 2.08425 A35 1.99146 0.00012 0.00000 -0.00797 -0.00834 1.98312 A36 1.34139 0.00127 0.00000 -0.02554 -0.02568 1.31571 D1 1.81534 -0.00128 0.00000 0.03541 0.03546 1.85080 D2 -1.58867 -0.00011 0.00000 -0.01524 -0.01574 -1.60441 D3 -2.00558 0.00150 0.00000 -0.04247 -0.04242 -2.04799 D4 1.39672 0.00012 0.00000 0.00396 0.00339 1.40011 D5 -2.78764 -0.00170 0.00000 0.05457 0.05379 -2.73385 D6 -0.07992 0.00010 0.00000 -0.03970 -0.03963 -0.11955 D7 1.73536 -0.00070 0.00000 0.01542 0.01578 1.75114 D8 0.08173 -0.00034 0.00000 0.00592 0.00542 0.08715 D9 2.78944 0.00145 0.00000 -0.08835 -0.08800 2.70145 D10 -1.67846 0.00065 0.00000 -0.03323 -0.03259 -1.71105 D11 -0.86483 -0.00093 0.00000 0.02063 0.02224 -0.84258 D12 1.06853 0.00026 0.00000 -0.01803 -0.01825 1.05028 D13 -3.12430 -0.00009 0.00000 -0.01795 -0.01794 3.14094 D14 -1.03426 -0.00017 0.00000 0.00375 0.00440 -1.02986 D15 -1.44643 0.00000 0.00000 -0.03765 -0.03752 -1.48394 D16 2.10992 -0.00168 0.00000 0.05420 0.05326 2.16318 D17 0.51776 -0.00059 0.00000 -0.01887 -0.02013 0.49763 D18 1.58356 -0.00009 0.00000 0.01817 0.01784 1.60140 D19 -1.97673 0.00158 0.00000 -0.07763 -0.07756 -2.05429 D20 -0.40826 0.00043 0.00000 -0.00935 -0.00954 -0.41780 D21 0.96264 0.00005 0.00000 0.01002 0.00978 0.97243 D22 -1.17831 -0.00019 0.00000 0.01602 0.01499 -1.16332 D23 3.09681 0.00001 0.00000 0.02334 0.02295 3.11976 D24 -1.15231 0.00031 0.00000 0.01811 0.01841 -1.13390 D25 2.98991 0.00008 0.00000 0.02411 0.02362 3.01353 D26 0.98186 0.00028 0.00000 0.03143 0.03157 1.01343 D27 3.11077 -0.00004 0.00000 0.01969 0.01974 3.13051 D28 0.96981 -0.00027 0.00000 0.02569 0.02495 0.99476 D29 -1.03825 -0.00007 0.00000 0.03301 0.03291 -1.00534 D30 1.10103 0.00008 0.00000 0.05098 0.05256 1.15359 D31 -3.08342 -0.00006 0.00000 0.07623 0.07677 -3.00664 D32 -0.97155 -0.00028 0.00000 0.06318 0.06262 -0.90893 D33 0.86423 0.00070 0.00000 -0.00604 -0.00743 0.85680 D34 -1.41911 0.00016 0.00000 0.03725 0.03724 -1.38187 D35 1.96675 -0.00055 0.00000 0.08653 0.08646 2.05320 D36 -1.97937 0.00159 0.00000 -0.06188 -0.06251 -2.04188 D37 2.85649 0.00069 0.00000 -0.04906 -0.04875 2.80774 D38 -0.44981 0.00080 0.00000 -0.07478 -0.07404 -0.52385 D39 1.42017 0.00086 0.00000 -0.01021 -0.01097 1.40920 D40 -0.02716 -0.00004 0.00000 0.00261 0.00279 -0.02437 D41 2.94973 0.00007 0.00000 -0.02311 -0.02250 2.92723 D42 -0.02139 0.00004 0.00000 -0.02504 -0.02558 -0.04697 D43 -1.80915 -0.00038 0.00000 -0.07352 -0.07322 -1.88237 D44 1.14779 -0.00025 0.00000 -0.11454 -0.11373 1.03406 D45 -1.21187 0.00048 0.00000 0.03693 0.03623 -1.17564 D46 -2.99962 0.00006 0.00000 -0.01155 -0.01141 -3.01104 D47 -0.04269 0.00020 0.00000 -0.05257 -0.05192 -0.09461 D48 1.76775 0.00061 0.00000 0.01065 0.01021 1.77796 D49 -0.02001 0.00018 0.00000 -0.03782 -0.03743 -0.05744 D50 2.93693 0.00032 0.00000 -0.07884 -0.07794 2.85899 D51 0.45098 -0.00048 0.00000 -0.00325 -0.00260 0.44838 D52 2.12096 -0.00161 0.00000 0.07067 0.07045 2.19142 D53 -1.42908 -0.00049 0.00000 -0.02224 -0.02208 -1.45116 D54 -1.11918 0.00021 0.00000 0.06657 0.06649 -1.05269 D55 0.55080 -0.00092 0.00000 0.14050 0.13955 0.69035 D56 -2.99924 0.00020 0.00000 0.04758 0.04701 -2.95223 D57 1.83513 0.00031 0.00000 0.02616 0.02679 1.86192 D58 -2.77807 -0.00082 0.00000 0.10008 0.09985 -2.67823 D59 -0.04493 0.00030 0.00000 0.00717 0.00731 -0.03762 D60 -0.40845 0.00057 0.00000 -0.00605 -0.00538 -0.41383 D61 -2.12243 0.00083 0.00000 -0.11725 -0.11649 -2.23892 D62 1.40638 -0.00018 0.00000 -0.02965 -0.02951 1.37687 Item Value Threshold Converged? Maximum Force 0.007818 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.199139 0.001800 NO RMS Displacement 0.037552 0.001200 NO Predicted change in Energy= 4.665191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648381 -0.924650 0.572005 2 1 0 -0.834421 -1.632604 0.377053 3 1 0 -2.563875 -1.331079 1.019080 4 6 0 -1.421088 0.438500 0.620742 5 1 0 -2.132352 1.062550 1.183901 6 1 0 -0.389511 0.820924 0.574499 7 6 0 -2.585548 -1.450505 -1.301665 8 1 0 -1.616058 -1.261130 -1.782917 9 1 0 -2.813754 -2.511859 -1.133590 10 6 0 -3.585777 -0.506513 -1.238884 11 1 0 -4.622432 -0.824283 -1.041608 12 6 0 -3.286223 0.859075 -1.195419 13 1 0 -4.100576 1.578553 -1.020695 14 6 0 -1.965219 1.276124 -1.101697 15 1 0 -1.165955 0.763648 -1.660604 16 1 0 -1.745742 2.334166 -0.887823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096237 0.000000 3 H 1.096899 1.869258 0.000000 4 C 1.382829 2.166341 2.143839 0.000000 5 H 2.134855 3.098303 2.437793 1.101128 0.000000 6 H 2.152159 2.501345 3.091379 1.101152 1.862055 7 C 2.159964 2.432632 2.323917 2.935976 3.563547 8 H 2.379060 2.326891 2.958790 2.950311 3.803690 9 H 2.605068 2.640623 2.467928 3.704297 4.314101 10 C 2.684709 3.383681 2.612010 3.006183 3.231762 11 H 3.385085 4.124926 2.956507 3.821863 3.835821 12 C 2.997997 3.833075 3.197274 2.637054 2.652165 13 H 3.849153 4.788841 3.871445 3.342707 3.000067 14 C 2.782997 3.453419 3.413735 1.991103 2.301631 15 H 2.840358 3.162908 3.677332 2.318482 3.019019 16 H 3.572179 4.262122 4.211845 2.444324 2.461405 6 7 8 9 10 6 H 0.000000 7 C 3.674501 0.000000 8 H 3.375911 1.098807 0.000000 9 H 4.461162 1.098545 1.849439 0.000000 10 C 3.907245 1.376779 2.178351 2.151399 0.000000 11 H 4.820387 2.146784 3.127086 2.475417 1.102067 12 C 3.394850 2.415862 2.762223 3.404444 1.398732 13 H 4.109823 3.398448 3.849365 4.289537 2.158732 14 C 2.345143 2.803444 2.650213 3.881989 2.413052 15 H 2.366820 2.654535 2.077806 3.704313 2.765266 16 H 2.503527 3.898753 3.707312 4.968401 3.402709 11 12 13 14 15 11 H 0.000000 12 C 2.154717 0.000000 13 H 2.458942 1.100613 0.000000 14 C 3.387640 1.388440 2.158188 0.000000 15 H 3.853819 2.172795 3.112162 1.101740 0.000000 16 H 4.274904 2.154900 2.476661 1.101529 1.843874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989584 1.233670 -0.257893 2 1 0 1.242236 1.979841 0.504427 3 1 0 0.500113 1.599981 -1.168619 4 6 0 1.579838 -0.016835 -0.265211 5 1 0 1.610081 -0.569922 -1.216874 6 1 0 2.399932 -0.236415 0.436049 7 6 0 -1.023895 1.095366 0.511664 8 1 0 -0.580649 0.934882 1.504214 9 1 0 -1.389302 2.115825 0.332942 10 6 0 -1.425088 0.061100 -0.303724 11 1 0 -2.134093 0.258372 -1.124058 12 6 0 -0.785764 -1.182138 -0.258179 13 1 0 -1.048189 -1.944703 -1.007162 14 6 0 0.340398 -1.353598 0.535627 15 1 0 0.408291 -0.892247 1.533813 16 1 0 0.941145 -2.271008 0.431562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433697 3.9515769 2.5219794 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9470000903 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987133 0.006376 -0.007637 0.159593 Ang= 18.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113310294246 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007990176 -0.011231806 -0.010206869 2 1 0.001158844 -0.000355613 0.001892905 3 1 0.001679233 -0.002734654 0.006733841 4 6 -0.000877023 0.011432238 -0.004652144 5 1 0.001494471 0.001262843 0.004962685 6 1 0.000868125 0.000066842 0.000716694 7 6 0.010598422 -0.005196602 0.009840254 8 1 -0.001268962 0.000454935 -0.003302471 9 1 -0.000597765 -0.000327726 -0.001486782 10 6 -0.005148927 0.012898930 -0.002894872 11 1 -0.000499217 0.000253894 -0.002431247 12 6 -0.007205291 -0.009574073 0.001553958 13 1 -0.000081506 -0.000076448 -0.000834847 14 6 0.009054140 0.002390739 0.004219052 15 1 -0.000160624 -0.000340182 -0.002389691 16 1 -0.001023744 0.001076683 -0.001720466 ------------------------------------------------------------------- Cartesian Forces: Max 0.012898930 RMS 0.005123442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011426352 RMS 0.001871812 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03020 0.00674 0.00816 0.01073 0.01315 Eigenvalues --- 0.01446 0.01622 0.01657 0.01747 0.01930 Eigenvalues --- 0.02200 0.02332 0.02560 0.02674 0.02820 Eigenvalues --- 0.03307 0.04193 0.04413 0.04684 0.05131 Eigenvalues --- 0.06478 0.07550 0.08377 0.08688 0.09157 Eigenvalues --- 0.09728 0.10898 0.11170 0.27352 0.28943 Eigenvalues --- 0.29916 0.31175 0.32403 0.34116 0.35493 Eigenvalues --- 0.35640 0.36651 0.37135 0.41324 0.61410 Eigenvalues --- 0.71531 0.78053 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D58 D9 1 -0.44609 0.25941 -0.22258 0.19721 -0.19541 D52 D38 D19 D35 D44 1 0.18704 -0.18491 -0.18425 0.18215 -0.16959 RFO step: Lambda0=1.734861639D-03 Lambda=-3.11592369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03209222 RMS(Int)= 0.00090048 Iteration 2 RMS(Cart)= 0.00082323 RMS(Int)= 0.00053387 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00053387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07159 0.00130 0.00000 0.00505 0.00499 2.07658 R2 2.07284 0.00086 0.00000 -0.00090 -0.00059 2.07225 R3 2.61317 0.01143 0.00000 -0.00122 -0.00097 2.61220 R4 4.39719 -0.00192 0.00000 0.01455 0.01499 4.41218 R5 4.93598 0.00190 0.00000 0.13299 0.13265 5.06863 R6 2.08083 0.00167 0.00000 -0.00076 -0.00067 2.08016 R7 2.08088 0.00134 0.00000 0.00127 0.00152 2.08240 R8 3.76264 -0.00214 0.00000 0.17770 0.17781 3.94045 R9 5.01187 0.00170 0.00000 0.04939 0.04904 5.06091 R10 4.47264 -0.00003 0.00000 -0.00973 -0.01009 4.46255 R11 2.07645 -0.00046 0.00000 0.00030 0.00016 2.07661 R12 2.07595 0.00021 0.00000 -0.00084 -0.00084 2.07511 R13 2.60173 0.00888 0.00000 0.00016 0.00030 2.60203 R14 2.08260 -0.00004 0.00000 0.00004 0.00004 2.08264 R15 2.64322 -0.00490 0.00000 0.00031 0.00005 2.64327 R16 2.07986 -0.00012 0.00000 0.00212 0.00212 2.08197 R17 2.62377 0.00546 0.00000 -0.01675 -0.01596 2.60782 R18 2.08199 0.00055 0.00000 0.00143 0.00113 2.08312 R19 2.08159 0.00050 0.00000 -0.00316 -0.00316 2.07842 A1 2.04082 -0.00009 0.00000 -0.02131 -0.02120 2.01962 A2 2.11863 -0.00104 0.00000 -0.02043 -0.02041 2.09821 A3 2.08068 0.00050 0.00000 0.02837 0.02718 2.10785 A4 1.38224 -0.00050 0.00000 0.00775 0.00780 1.39004 A5 1.42753 -0.00235 0.00000 -0.05708 -0.05653 1.37100 A6 2.06068 -0.00048 0.00000 0.02666 0.02656 2.08724 A7 2.08846 0.00058 0.00000 0.00772 0.00707 2.09553 A8 1.91696 -0.00026 0.00000 0.00271 0.00263 1.91959 A9 2.01505 -0.00043 0.00000 -0.00344 -0.00494 2.01011 A10 1.59829 0.00159 0.00000 -0.00790 -0.00840 1.58989 A11 1.64445 -0.00069 0.00000 -0.05759 -0.05707 1.58737 A12 1.34767 -0.00157 0.00000 -0.01295 -0.01314 1.33453 A13 1.29109 0.00025 0.00000 0.06208 0.06249 1.35358 A14 2.00073 0.00082 0.00000 0.00506 0.00467 2.00539 A15 2.14456 -0.00212 0.00000 -0.01672 -0.01679 2.12777 A16 2.09965 0.00055 0.00000 0.00002 -0.00041 2.09924 A17 1.43267 -0.00239 0.00000 -0.01272 -0.01296 1.41971 A18 1.09138 -0.00158 0.00000 -0.00169 -0.00209 1.08930 A19 1.69335 -0.00003 0.00000 0.02802 0.02806 1.72141 A20 1.76966 0.00236 0.00000 -0.01078 -0.01048 1.75917 A21 2.08730 -0.00007 0.00000 0.00167 0.00155 2.08885 A22 2.11208 0.00085 0.00000 0.00830 0.00798 2.12006 A23 2.06848 -0.00068 0.00000 -0.00744 -0.00712 2.06136 A24 1.76803 0.00110 0.00000 0.02441 0.02322 1.79124 A25 1.70050 0.00007 0.00000 -0.00986 -0.00952 1.69098 A26 1.05004 0.00008 0.00000 0.03808 0.03831 1.08835 A27 2.07681 -0.00071 0.00000 -0.01271 -0.01271 2.06409 A28 2.09337 0.00110 0.00000 0.02659 0.02529 2.11866 A29 2.09082 -0.00016 0.00000 -0.00295 -0.00300 2.08782 A30 1.76404 -0.00162 0.00000 -0.06293 -0.06229 1.70175 A31 1.61572 0.00132 0.00000 -0.02172 -0.02185 1.59387 A32 1.75347 0.00134 0.00000 0.03245 0.03201 1.78548 A33 2.11327 -0.00096 0.00000 0.00544 0.00285 2.11612 A34 2.08425 0.00039 0.00000 0.00683 0.00733 2.09158 A35 1.98312 0.00013 0.00000 0.01437 0.01451 1.99763 A36 1.31571 -0.00123 0.00000 0.03176 0.03174 1.34744 D1 1.85080 0.00298 0.00000 0.05525 0.05484 1.90564 D2 -1.60441 0.00084 0.00000 0.01309 0.01350 -1.59091 D3 -2.04799 -0.00326 0.00000 -0.01280 -0.01236 -2.06036 D4 1.40011 -0.00088 0.00000 0.03730 0.03820 1.43831 D5 -2.73385 0.00170 0.00000 0.00902 0.00882 -2.72503 D6 -0.11955 0.00088 0.00000 0.07128 0.07118 -0.04837 D7 1.75114 0.00013 0.00000 0.00393 0.00428 1.75542 D8 0.08715 -0.00060 0.00000 -0.04299 -0.04362 0.04353 D9 2.70145 -0.00141 0.00000 0.01927 0.01875 2.72019 D10 -1.71105 -0.00216 0.00000 -0.04809 -0.04815 -1.75920 D11 -0.84258 0.00036 0.00000 -0.00592 -0.00562 -0.84820 D12 1.05028 -0.00044 0.00000 0.00252 0.00280 1.05308 D13 3.14094 -0.00026 0.00000 -0.01013 -0.00978 3.13117 D14 -1.02986 -0.00036 0.00000 -0.01216 -0.01148 -1.04134 D15 -1.48394 0.00105 0.00000 0.00653 0.00538 -1.47856 D16 2.16318 0.00153 0.00000 -0.05600 -0.05704 2.10614 D17 0.49763 0.00156 0.00000 0.01198 0.01042 0.50805 D18 1.60140 -0.00071 0.00000 -0.01753 -0.01768 1.58372 D19 -2.05429 -0.00153 0.00000 0.05181 0.05105 -2.00324 D20 -0.41780 -0.00014 0.00000 0.01490 0.01424 -0.40355 D21 0.97243 -0.00088 0.00000 -0.02301 -0.02322 0.94921 D22 -1.16332 0.00005 0.00000 -0.01183 -0.01257 -1.17590 D23 3.11976 -0.00055 0.00000 -0.02606 -0.02650 3.09326 D24 -1.13390 -0.00099 0.00000 -0.04932 -0.04920 -1.18311 D25 3.01353 -0.00005 0.00000 -0.03814 -0.03856 2.97497 D26 1.01343 -0.00066 0.00000 -0.05237 -0.05248 0.96094 D27 3.13051 -0.00066 0.00000 -0.04132 -0.04104 3.08947 D28 0.99476 0.00027 0.00000 -0.03014 -0.03039 0.96437 D29 -1.00534 -0.00033 0.00000 -0.04437 -0.04432 -1.04966 D30 1.15359 0.00049 0.00000 -0.05496 -0.05465 1.09894 D31 -3.00664 0.00006 0.00000 -0.06475 -0.06479 -3.07144 D32 -0.90893 -0.00017 0.00000 -0.06935 -0.06951 -0.97844 D33 0.85680 -0.00017 0.00000 0.01032 0.00903 0.86583 D34 -1.38187 -0.00118 0.00000 -0.03299 -0.03282 -1.41469 D35 2.05320 0.00147 0.00000 0.01023 0.01021 2.06341 D36 -2.04188 -0.00299 0.00000 -0.00787 -0.00767 -2.04955 D37 2.80774 -0.00197 0.00000 -0.04216 -0.04176 2.76598 D38 -0.52385 -0.00142 0.00000 -0.02744 -0.02707 -0.55092 D39 1.40920 -0.00021 0.00000 0.03712 0.03701 1.44621 D40 -0.02437 0.00082 0.00000 0.00283 0.00292 -0.02145 D41 2.92723 0.00137 0.00000 0.01755 0.01761 2.94484 D42 -0.04697 -0.00007 0.00000 0.02783 0.02724 -0.01973 D43 -1.88237 -0.00058 0.00000 0.02885 0.02885 -1.85352 D44 1.03406 0.00053 0.00000 0.08307 0.08330 1.11735 D45 -1.17564 0.00049 0.00000 0.03646 0.03634 -1.13930 D46 -3.01104 -0.00002 0.00000 0.03748 0.03794 -2.97309 D47 -0.09461 0.00109 0.00000 0.09170 0.09239 -0.00222 D48 1.77796 0.00110 0.00000 0.05197 0.05169 1.82965 D49 -0.05744 0.00059 0.00000 0.05299 0.05330 -0.00414 D50 2.85899 0.00170 0.00000 0.10721 0.10774 2.96673 D51 0.44838 0.00040 0.00000 -0.00424 -0.00447 0.44391 D52 2.19142 0.00065 0.00000 -0.06944 -0.06939 2.12203 D53 -1.45116 -0.00031 0.00000 -0.00471 -0.00491 -1.45607 D54 -1.05269 -0.00041 0.00000 -0.04331 -0.04380 -1.09649 D55 0.69035 -0.00016 0.00000 -0.10852 -0.10871 0.58164 D56 -2.95223 -0.00112 0.00000 -0.04379 -0.04424 -2.99646 D57 1.86192 0.00065 0.00000 0.01012 0.01019 1.87211 D58 -2.67823 0.00090 0.00000 -0.05508 -0.05473 -2.73295 D59 -0.03762 -0.00006 0.00000 0.00965 0.00975 -0.02787 D60 -0.41383 -0.00053 0.00000 0.00914 0.00978 -0.40405 D61 -2.23892 0.00076 0.00000 0.09641 0.09652 -2.14240 D62 1.37687 0.00157 0.00000 0.03698 0.03697 1.41385 Item Value Threshold Converged? Maximum Force 0.011426 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.122826 0.001800 NO RMS Displacement 0.032138 0.001200 NO Predicted change in Energy=-8.680144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671948 -0.939443 0.603139 2 1 0 -0.855891 -1.648379 0.405676 3 1 0 -2.562654 -1.361163 1.084076 4 6 0 -1.417232 0.418292 0.652934 5 1 0 -2.094620 1.078102 1.216402 6 1 0 -0.386426 0.791109 0.539982 7 6 0 -2.575169 -1.453689 -1.295151 8 1 0 -1.604713 -1.253654 -1.770300 9 1 0 -2.816330 -2.517184 -1.166141 10 6 0 -3.572200 -0.505147 -1.248792 11 1 0 -4.618182 -0.819578 -1.101647 12 6 0 -3.278141 0.860422 -1.176129 13 1 0 -4.104271 1.562226 -0.979170 14 6 0 -1.975353 1.314494 -1.145221 15 1 0 -1.172994 0.787017 -1.686645 16 1 0 -1.770787 2.377494 -0.950632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098877 0.000000 3 H 1.096589 1.858967 0.000000 4 C 1.382318 2.155776 2.159708 0.000000 5 H 2.150635 3.102487 2.487284 1.100772 0.000000 6 H 2.156702 2.487879 3.108743 1.101958 1.859525 7 C 2.164200 2.426238 2.381059 2.939416 3.598443 8 H 2.395091 2.334826 3.012752 2.950020 3.820665 9 H 2.632343 2.658712 2.542482 3.726061 4.373038 10 C 2.688720 3.379730 2.682204 3.018805 3.281326 11 H 3.406018 4.136879 3.048918 3.854473 3.917003 12 C 2.997526 3.829292 3.248983 2.646494 2.678117 13 H 3.831220 4.772605 3.896123 3.345524 3.015561 14 C 2.868632 3.526626 3.531831 2.085196 2.376419 15 H 2.910795 3.226378 3.771304 2.381017 3.059707 16 H 3.664156 4.345602 4.329509 2.556344 2.547415 6 7 8 9 10 6 H 0.000000 7 C 3.632826 0.000000 8 H 3.317029 1.098893 0.000000 9 H 4.445233 1.098100 1.851900 0.000000 10 C 3.876744 1.376936 2.168695 2.150922 0.000000 11 H 4.816329 2.147893 3.117133 2.476428 1.102088 12 C 3.363310 2.421455 2.760927 3.409045 1.398759 13 H 4.089599 3.396136 3.847448 4.281978 2.151703 14 C 2.374560 2.836387 2.668985 3.922937 2.423167 15 H 2.361478 2.672101 2.087514 3.726825 2.759998 16 H 2.579729 3.929845 3.726213 5.009738 3.412272 11 12 13 14 15 11 H 0.000000 12 C 2.150270 0.000000 13 H 2.439691 1.101732 0.000000 14 C 3.397162 1.379997 2.149706 0.000000 15 H 3.846127 2.167408 3.113496 1.102339 0.000000 16 H 4.283892 2.150458 2.471968 1.099855 1.851671 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 1.150535 1.111488 -0.253373 2 1 0 1.487033 1.804844 0.529925 3 1 0 0.770144 1.577689 -1.170142 4 6 0 1.586240 -0.200367 -0.255351 5 1 0 1.589461 -0.770627 -1.196888 6 1 0 2.308756 -0.543256 0.502744 7 6 0 -0.867571 1.219709 0.520768 8 1 0 -0.461902 0.975525 1.512419 9 1 0 -1.124744 2.277134 0.374005 10 6 0 -1.397579 0.255038 -0.306549 11 1 0 -2.098349 0.546432 -1.105678 12 6 0 -0.916896 -1.058508 -0.298217 13 1 0 -1.262110 -1.745393 -1.087413 14 6 0 0.111286 -1.442361 0.538376 15 1 0 0.233977 -0.992432 1.537207 16 1 0 0.561640 -2.439905 0.429893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407397 3.9167851 2.4890845 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4269710342 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997678 -0.008002 0.006688 0.067298 Ang= -7.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112199425311 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002877242 0.002627310 -0.000474054 2 1 -0.000104001 -0.000247511 -0.000151009 3 1 -0.000294672 -0.000202954 0.002391333 4 6 0.002009545 -0.004110616 0.004759197 5 1 0.000519003 0.000074127 0.000442135 6 1 -0.000815281 -0.000538860 -0.000239671 7 6 -0.000692644 0.000196885 -0.000298454 8 1 0.000500679 0.000100135 -0.000027935 9 1 0.000105357 -0.000180731 0.000075742 10 6 -0.001355314 -0.001295227 -0.001376043 11 1 -0.000098928 -0.000162821 -0.000032971 12 6 -0.001815551 0.002081673 -0.002914871 13 1 -0.000101891 0.000064653 0.000037618 14 6 -0.000703181 0.001939490 -0.004248641 15 1 -0.000239208 0.000063123 0.001302315 16 1 0.000208844 -0.000408676 0.000755308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004759197 RMS 0.001539528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678444 RMS 0.000603554 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03071 0.00612 0.00788 0.00977 0.01207 Eigenvalues --- 0.01448 0.01616 0.01670 0.01738 0.01937 Eigenvalues --- 0.02283 0.02329 0.02598 0.02636 0.02866 Eigenvalues --- 0.03327 0.04247 0.04394 0.04767 0.05116 Eigenvalues --- 0.06471 0.07649 0.08436 0.08707 0.09136 Eigenvalues --- 0.09642 0.10813 0.11097 0.27383 0.28935 Eigenvalues --- 0.29856 0.31175 0.32594 0.34137 0.35495 Eigenvalues --- 0.35649 0.36665 0.37138 0.41334 0.61865 Eigenvalues --- 0.71506 0.78059 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D52 D58 1 0.48585 -0.27253 0.23422 -0.20074 -0.19827 D19 D9 D44 D16 D38 1 0.18775 0.18229 0.17596 -0.16500 0.15334 RFO step: Lambda0=1.696852942D-04 Lambda=-1.06083578D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02581368 RMS(Int)= 0.00054369 Iteration 2 RMS(Cart)= 0.00047211 RMS(Int)= 0.00027443 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00027443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07658 -0.00011 0.00000 0.00090 0.00085 2.07742 R2 2.07225 0.00125 0.00000 0.00355 0.00371 2.07597 R3 2.61220 -0.00268 0.00000 0.00052 0.00026 2.61246 R4 4.41218 0.00053 0.00000 -0.00843 -0.00849 4.40369 R5 5.06863 0.00217 0.00000 0.15896 0.15886 5.22749 R6 2.08016 0.00005 0.00000 -0.00704 -0.00741 2.07274 R7 2.08240 -0.00100 0.00000 -0.00313 -0.00329 2.07911 R8 3.94045 0.00261 0.00000 0.03249 0.03247 3.97292 R9 5.06091 0.00225 0.00000 0.11884 0.11891 5.17982 R10 4.46255 0.00043 0.00000 -0.05012 -0.05004 4.41251 R11 2.07661 0.00063 0.00000 0.00313 0.00313 2.07973 R12 2.07511 0.00016 0.00000 0.00119 0.00119 2.07630 R13 2.60203 0.00014 0.00000 0.01059 0.01063 2.61266 R14 2.08264 0.00014 0.00000 -0.00051 -0.00051 2.08214 R15 2.64327 0.00166 0.00000 -0.00111 -0.00084 2.64243 R16 2.08197 0.00012 0.00000 -0.00046 -0.00046 2.08151 R17 2.60782 0.00068 0.00000 0.01030 0.01055 2.61836 R18 2.08312 -0.00058 0.00000 -0.00130 -0.00119 2.08193 R19 2.07842 -0.00022 0.00000 -0.00105 -0.00105 2.07737 A1 2.01962 0.00021 0.00000 -0.00457 -0.00578 2.01383 A2 2.09821 0.00039 0.00000 -0.00529 -0.00552 2.09269 A3 2.10785 -0.00058 0.00000 -0.01322 -0.01414 2.09371 A4 1.39004 0.00016 0.00000 -0.01465 -0.01461 1.37543 A5 1.37100 0.00042 0.00000 -0.04596 -0.04609 1.32491 A6 2.08724 0.00027 0.00000 0.00618 0.00597 2.09322 A7 2.09553 -0.00024 0.00000 -0.00765 -0.00739 2.08814 A8 1.91959 0.00005 0.00000 0.00056 0.00030 1.91989 A9 2.01011 0.00020 0.00000 0.00190 0.00189 2.01200 A10 1.58989 -0.00053 0.00000 -0.00175 -0.00160 1.58829 A11 1.58737 -0.00002 0.00000 0.00054 0.00054 1.58792 A12 1.33453 0.00071 0.00000 -0.00474 -0.00493 1.32960 A13 1.35358 0.00026 0.00000 0.00907 0.00889 1.36247 A14 2.00539 -0.00019 0.00000 -0.00397 -0.00409 2.00130 A15 2.12777 0.00030 0.00000 -0.00665 -0.00754 2.12023 A16 2.09924 -0.00004 0.00000 -0.00416 -0.00430 2.09494 A17 1.41971 0.00053 0.00000 -0.01495 -0.01471 1.40500 A18 1.08930 -0.00006 0.00000 -0.03845 -0.03859 1.05071 A19 1.72141 0.00025 0.00000 0.02052 0.02058 1.74199 A20 1.75917 -0.00039 0.00000 0.00378 0.00368 1.76285 A21 2.08885 0.00013 0.00000 -0.00052 -0.00034 2.08851 A22 2.12006 -0.00033 0.00000 -0.00731 -0.00745 2.11261 A23 2.06136 0.00018 0.00000 0.00577 0.00566 2.06702 A24 1.79124 -0.00065 0.00000 -0.01769 -0.01775 1.77349 A25 1.69098 0.00041 0.00000 0.03628 0.03601 1.72699 A26 1.08835 -0.00023 0.00000 -0.03084 -0.03076 1.05759 A27 2.06409 0.00021 0.00000 0.00644 0.00670 2.07080 A28 2.11866 -0.00041 0.00000 -0.01109 -0.01172 2.10694 A29 2.08782 0.00013 0.00000 0.00298 0.00330 2.09112 A30 1.70175 0.00043 0.00000 0.03117 0.03115 1.73290 A31 1.59387 -0.00075 0.00000 -0.03036 -0.03035 1.56351 A32 1.78548 -0.00033 0.00000 -0.01785 -0.01805 1.76743 A33 2.11612 0.00032 0.00000 0.00187 0.00189 2.11802 A34 2.09158 -0.00013 0.00000 0.00457 0.00489 2.09647 A35 1.99763 0.00007 0.00000 -0.00046 -0.00093 1.99669 A36 1.34744 0.00077 0.00000 0.03627 0.03639 1.38384 D1 1.90564 -0.00036 0.00000 0.07020 0.07034 1.97598 D2 -1.59091 -0.00041 0.00000 -0.00101 -0.00091 -1.59183 D3 -2.06036 0.00063 0.00000 -0.03249 -0.03271 -2.09307 D4 1.43831 0.00047 0.00000 0.03740 0.03670 1.47501 D5 -2.72503 -0.00052 0.00000 0.02685 0.02663 -2.69840 D6 -0.04837 0.00008 0.00000 0.02838 0.02828 -0.02009 D7 1.75542 -0.00003 0.00000 0.02554 0.02540 1.78082 D8 0.04353 -0.00040 0.00000 -0.04612 -0.04608 -0.00255 D9 2.72019 0.00021 0.00000 -0.04458 -0.04443 2.67576 D10 -1.75920 0.00009 0.00000 -0.04743 -0.04731 -1.80651 D11 -0.84820 -0.00031 0.00000 0.01214 0.01300 -0.83520 D12 1.05308 -0.00040 0.00000 -0.03473 -0.03475 1.01833 D13 3.13117 -0.00037 0.00000 -0.04137 -0.04167 3.08950 D14 -1.04134 -0.00022 0.00000 -0.02773 -0.02785 -1.06919 D15 -1.47856 -0.00009 0.00000 -0.00774 -0.00764 -1.48620 D16 2.10614 -0.00056 0.00000 -0.00667 -0.00676 2.09938 D17 0.50805 -0.00029 0.00000 -0.00650 -0.00667 0.50138 D18 1.58372 0.00021 0.00000 0.00338 0.00343 1.58716 D19 -2.00324 0.00082 0.00000 0.00609 0.00620 -1.99704 D20 -0.40355 0.00023 0.00000 0.00447 0.00475 -0.39881 D21 0.94921 0.00033 0.00000 -0.02036 -0.02087 0.92834 D22 -1.17590 0.00009 0.00000 -0.02051 -0.02051 -1.19641 D23 3.09326 0.00025 0.00000 -0.01007 -0.01052 3.08274 D24 -1.18311 0.00026 0.00000 -0.02648 -0.02677 -1.20987 D25 2.97497 0.00002 0.00000 -0.02663 -0.02641 2.94856 D26 0.96094 0.00018 0.00000 -0.01619 -0.01642 0.94452 D27 3.08947 0.00008 0.00000 -0.02835 -0.02863 3.06084 D28 0.96437 -0.00017 0.00000 -0.02849 -0.02828 0.93609 D29 -1.04966 -0.00001 0.00000 -0.01806 -0.01829 -1.06795 D30 1.09894 -0.00017 0.00000 -0.01615 -0.01608 1.08285 D31 -3.07144 0.00002 0.00000 -0.00207 -0.00204 -3.07348 D32 -0.97844 -0.00002 0.00000 -0.01307 -0.01334 -0.99178 D33 0.86583 0.00027 0.00000 -0.01156 -0.01161 0.85422 D34 -1.41469 0.00037 0.00000 0.02540 0.02546 -1.38923 D35 2.06341 0.00016 0.00000 0.07348 0.07352 2.13693 D36 -2.04955 0.00044 0.00000 -0.04832 -0.04830 -2.09785 D37 2.76598 0.00024 0.00000 -0.05101 -0.05104 2.71494 D38 -0.55092 0.00008 0.00000 -0.06430 -0.06421 -0.61513 D39 1.44621 0.00024 0.00000 0.00229 0.00229 1.44850 D40 -0.02145 0.00004 0.00000 -0.00040 -0.00045 -0.02190 D41 2.94484 -0.00012 0.00000 -0.01368 -0.01362 2.93122 D42 -0.01973 0.00015 0.00000 0.01350 0.01297 -0.00676 D43 -1.85352 -0.00002 0.00000 -0.02141 -0.02164 -1.87516 D44 1.11735 -0.00047 0.00000 -0.03230 -0.03235 1.08500 D45 -1.13930 0.00043 0.00000 0.05586 0.05542 -1.08389 D46 -2.97309 0.00026 0.00000 0.02095 0.02080 -2.95229 D47 -0.00222 -0.00020 0.00000 0.01005 0.01009 0.00787 D48 1.82965 0.00027 0.00000 0.04219 0.04184 1.87149 D49 -0.00414 0.00010 0.00000 0.00728 0.00723 0.00309 D50 2.96673 -0.00036 0.00000 -0.00362 -0.00348 2.96325 D51 0.44391 -0.00019 0.00000 0.00006 0.00022 0.44413 D52 2.12203 -0.00075 0.00000 -0.01612 -0.01597 2.10606 D53 -1.45607 -0.00002 0.00000 -0.00033 -0.00027 -1.45634 D54 -1.09649 0.00057 0.00000 0.03619 0.03595 -1.06054 D55 0.58164 0.00001 0.00000 0.02001 0.01975 0.60139 D56 -2.99646 0.00073 0.00000 0.03580 0.03546 -2.96101 D57 1.87211 0.00011 0.00000 0.02546 0.02541 1.89752 D58 -2.73295 -0.00044 0.00000 0.00927 0.00922 -2.72374 D59 -0.02787 0.00028 0.00000 0.02507 0.02492 -0.00295 D60 -0.40405 0.00037 0.00000 0.00782 0.00766 -0.39639 D61 -2.14240 0.00029 0.00000 -0.01028 -0.01041 -2.15281 D62 1.41385 -0.00034 0.00000 -0.02643 -0.02661 1.38724 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.099354 0.001800 NO RMS Displacement 0.025861 0.001200 NO Predicted change in Energy=-5.005798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667340 -0.954976 0.595814 2 1 0 -0.850416 -1.664499 0.401572 3 1 0 -2.532416 -1.368187 1.132212 4 6 0 -1.403859 0.401001 0.651338 5 1 0 -2.060476 1.062921 1.229086 6 1 0 -0.372547 0.760776 0.519285 7 6 0 -2.570246 -1.434485 -1.267085 8 1 0 -1.606277 -1.241597 -1.761821 9 1 0 -2.805371 -2.497595 -1.119694 10 6 0 -3.585158 -0.495655 -1.272506 11 1 0 -4.630347 -0.821827 -1.149217 12 6 0 -3.302481 0.872221 -1.206971 13 1 0 -4.132235 1.575130 -1.031746 14 6 0 -1.993528 1.322242 -1.144103 15 1 0 -1.180892 0.797138 -1.671031 16 1 0 -1.783320 2.378308 -0.922754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099326 0.000000 3 H 1.098554 1.857622 0.000000 4 C 1.382454 2.152898 2.152883 0.000000 5 H 2.151162 3.096425 2.478386 1.096849 0.000000 6 H 2.150849 2.474707 3.094058 1.100219 1.855860 7 C 2.124985 2.407309 2.400511 2.899968 3.567601 8 H 2.375778 2.330331 3.041247 2.926164 3.802976 9 H 2.572500 2.613455 2.533999 3.674595 4.330001 10 C 2.716546 3.412850 2.766270 3.043556 3.318400 11 H 3.441260 4.171681 3.147180 3.891982 3.976536 12 C 3.043414 3.877497 3.329295 2.698171 2.741043 13 H 3.889228 4.829072 3.988139 3.413999 3.109004 14 C 2.884342 3.551962 3.565167 2.102380 2.388253 15 H 2.906049 3.234896 3.791229 2.366439 3.042201 16 H 3.664735 4.355277 4.338231 2.555679 2.537217 6 7 8 9 10 6 H 0.000000 7 C 3.583318 0.000000 8 H 3.276436 1.100547 0.000000 9 H 4.384275 1.098731 1.851400 0.000000 10 C 3.887159 1.382562 2.170674 2.153877 0.000000 11 H 4.839152 2.152500 3.113918 2.477823 1.101820 12 C 3.402484 2.420883 2.766440 3.407403 1.398315 13 H 4.147786 3.398967 3.853235 4.284320 2.155321 14 C 2.389494 2.819091 2.665484 3.905232 2.419612 15 H 2.335000 2.659628 2.084619 3.714589 2.758737 16 H 2.585762 3.908351 3.720093 4.985760 3.410075 11 12 13 14 15 11 H 0.000000 12 C 2.153221 0.000000 13 H 2.450983 1.101488 0.000000 14 C 3.398510 1.385579 2.156535 0.000000 15 H 3.846046 2.173046 3.118394 1.101710 0.000000 16 H 4.289255 2.157992 2.484830 1.099299 1.850118 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 1.422589 0.755029 -0.251038 2 1 0 1.951364 1.321088 0.529020 3 1 0 1.239240 1.300918 -1.186565 4 6 0 1.477474 -0.626322 -0.257105 5 1 0 1.335456 -1.175582 -1.195840 6 1 0 2.067042 -1.150836 0.509560 7 6 0 -0.454752 1.394890 0.511674 8 1 0 -0.145063 1.049484 1.509668 9 1 0 -0.384565 2.480850 0.360097 10 6 0 -1.291168 0.637384 -0.287119 11 1 0 -1.900838 1.131144 -1.060754 12 6 0 -1.217252 -0.758976 -0.288408 13 1 0 -1.767522 -1.316210 -1.062985 14 6 0 -0.307183 -1.420322 0.520433 15 1 0 -0.036834 -1.032316 1.515485 16 1 0 -0.136526 -2.498636 0.391696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3859156 3.8638343 2.4634036 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2677497469 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989659 -0.001982 -0.003811 0.143378 Ang= -16.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111723007484 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001562333 -0.002377246 -0.002129107 2 1 0.000137520 -0.000509197 -0.000330617 3 1 -0.000496148 -0.000470639 0.000430178 4 6 0.001419183 0.001848982 -0.001566364 5 1 -0.001046939 0.001249361 0.001624878 6 1 0.000249593 0.000478306 -0.000341602 7 6 0.001352650 -0.000452723 0.002274995 8 1 -0.000149577 0.000192559 -0.000054812 9 1 -0.000318197 -0.000168484 -0.000578404 10 6 0.000075702 0.002695248 0.001031372 11 1 0.000049849 0.000003285 -0.000222680 12 6 0.002158463 -0.002061963 -0.000698263 13 1 0.000197850 -0.000071195 -0.000482297 14 6 -0.000661342 -0.000468190 0.001403178 15 1 -0.000813420 0.000139890 -0.000208384 16 1 -0.000592856 -0.000027993 -0.000152073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695248 RMS 0.001087621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003127369 RMS 0.000544411 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03318 0.00598 0.00776 0.00998 0.01191 Eigenvalues --- 0.01447 0.01610 0.01670 0.01750 0.01933 Eigenvalues --- 0.02294 0.02324 0.02579 0.02630 0.02856 Eigenvalues --- 0.03314 0.04243 0.04323 0.04744 0.05104 Eigenvalues --- 0.06443 0.07511 0.08343 0.08594 0.09050 Eigenvalues --- 0.09611 0.10690 0.11061 0.27318 0.28892 Eigenvalues --- 0.29780 0.31149 0.32661 0.34128 0.35490 Eigenvalues --- 0.35622 0.36668 0.37116 0.41320 0.61527 Eigenvalues --- 0.71274 0.77960 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D58 D52 1 0.46151 -0.27084 0.22800 -0.19961 -0.19176 D9 D19 D44 D35 D38 1 0.19001 0.18026 0.17825 -0.17486 0.16919 RFO step: Lambda0=7.231977055D-05 Lambda=-2.11416920D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00818638 RMS(Int)= 0.00007007 Iteration 2 RMS(Cart)= 0.00005517 RMS(Int)= 0.00003567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07742 0.00068 0.00000 0.00371 0.00371 2.08113 R2 2.07597 0.00067 0.00000 0.00371 0.00373 2.07970 R3 2.61246 0.00313 0.00000 0.00077 0.00075 2.61321 R4 4.40369 -0.00117 0.00000 -0.01598 -0.01599 4.38770 R5 5.22749 -0.00052 0.00000 0.01660 0.01662 5.24412 R6 2.07274 0.00167 0.00000 0.00577 0.00582 2.07856 R7 2.07911 0.00037 0.00000 0.00132 0.00133 2.08044 R8 3.97292 -0.00053 0.00000 0.03924 0.03924 4.01216 R9 5.17982 -0.00006 0.00000 0.02459 0.02454 5.20436 R10 4.41251 -0.00019 0.00000 -0.02241 -0.02240 4.39011 R11 2.07973 -0.00007 0.00000 0.00058 0.00056 2.08029 R12 2.07630 0.00015 0.00000 -0.00028 -0.00028 2.07602 R13 2.61266 0.00057 0.00000 -0.00155 -0.00155 2.61112 R14 2.08214 -0.00007 0.00000 0.00040 0.00040 2.08254 R15 2.64243 -0.00191 0.00000 -0.00342 -0.00340 2.63903 R16 2.08151 -0.00027 0.00000 0.00112 0.00112 2.08263 R17 2.61836 -0.00194 0.00000 -0.00980 -0.00976 2.60861 R18 2.08193 -0.00058 0.00000 -0.00229 -0.00232 2.07960 R19 2.07737 -0.00017 0.00000 -0.00131 -0.00131 2.07606 A1 2.01383 -0.00019 0.00000 -0.00779 -0.00776 2.00607 A2 2.09269 0.00027 0.00000 0.00123 0.00121 2.09390 A3 2.09371 -0.00018 0.00000 0.00356 0.00352 2.09724 A4 1.37543 -0.00029 0.00000 0.00498 0.00495 1.38038 A5 1.32491 -0.00071 0.00000 -0.01262 -0.01260 1.31231 A6 2.09322 -0.00009 0.00000 0.00230 0.00224 2.09545 A7 2.08814 0.00034 0.00000 0.00718 0.00706 2.09520 A8 1.91989 -0.00042 0.00000 -0.00290 -0.00290 1.91699 A9 2.01200 -0.00017 0.00000 0.00095 0.00081 2.01281 A10 1.58829 0.00020 0.00000 -0.00291 -0.00291 1.58538 A11 1.58792 0.00003 0.00000 -0.01811 -0.01805 1.56986 A12 1.32960 -0.00083 0.00000 -0.00525 -0.00522 1.32438 A13 1.36247 -0.00028 0.00000 0.01855 0.01857 1.38103 A14 2.00130 0.00043 0.00000 0.00556 0.00550 2.00680 A15 2.12023 -0.00078 0.00000 -0.01096 -0.01097 2.10926 A16 2.09494 0.00004 0.00000 0.00034 0.00029 2.09523 A17 1.40500 -0.00044 0.00000 -0.00396 -0.00398 1.40102 A18 1.05071 -0.00033 0.00000 -0.00014 -0.00016 1.05055 A19 1.74199 -0.00013 0.00000 0.00409 0.00410 1.74609 A20 1.76285 0.00085 0.00000 0.00418 0.00419 1.76705 A21 2.08851 -0.00023 0.00000 -0.00138 -0.00141 2.08710 A22 2.11261 0.00055 0.00000 0.00435 0.00437 2.11698 A23 2.06702 -0.00027 0.00000 -0.00151 -0.00154 2.06548 A24 1.77349 0.00029 0.00000 -0.00196 -0.00199 1.77150 A25 1.72699 -0.00025 0.00000 0.00915 0.00920 1.73618 A26 1.05759 0.00030 0.00000 0.00429 0.00431 1.06190 A27 2.07080 -0.00040 0.00000 -0.00650 -0.00651 2.06429 A28 2.10694 0.00066 0.00000 0.01195 0.01197 2.11891 A29 2.09112 -0.00023 0.00000 -0.00375 -0.00381 2.08731 A30 1.73290 0.00011 0.00000 -0.00733 -0.00737 1.72553 A31 1.56351 0.00005 0.00000 -0.00868 -0.00869 1.55483 A32 1.76743 0.00027 0.00000 0.00819 0.00817 1.77560 A33 2.11802 -0.00044 0.00000 -0.00376 -0.00384 2.11418 A34 2.09647 -0.00001 0.00000 -0.00219 -0.00216 2.09431 A35 1.99669 0.00028 0.00000 0.00931 0.00933 2.00603 A36 1.38384 0.00005 0.00000 0.01148 0.01148 1.39532 D1 1.97598 0.00055 0.00000 0.00875 0.00879 1.98477 D2 -1.59183 0.00026 0.00000 0.00226 0.00233 -1.58950 D3 -2.09307 -0.00052 0.00000 0.00590 0.00593 -2.08714 D4 1.47501 -0.00035 0.00000 0.01300 0.01302 1.48803 D5 -2.69840 0.00017 0.00000 -0.00570 -0.00571 -2.70411 D6 -0.02009 0.00032 0.00000 0.01983 0.01987 -0.00022 D7 1.78082 0.00025 0.00000 -0.00124 -0.00122 1.77960 D8 -0.00255 -0.00012 0.00000 -0.01528 -0.01529 -0.01783 D9 2.67576 0.00003 0.00000 0.01026 0.01030 2.68606 D10 -1.80651 -0.00004 0.00000 -0.01081 -0.01080 -1.81731 D11 -0.83520 0.00002 0.00000 -0.01036 -0.01037 -0.84557 D12 1.01833 0.00011 0.00000 0.00440 0.00445 1.02278 D13 3.08950 -0.00004 0.00000 0.00054 0.00055 3.09005 D14 -1.06919 -0.00010 0.00000 0.00165 0.00167 -1.06753 D15 -1.48620 0.00018 0.00000 0.00451 0.00446 -1.48174 D16 2.09938 -0.00009 0.00000 -0.02153 -0.02155 2.07783 D17 0.50138 -0.00022 0.00000 -0.00015 -0.00022 0.50116 D18 1.58716 -0.00038 0.00000 -0.00996 -0.01007 1.57709 D19 -1.99704 -0.00023 0.00000 0.01468 0.01463 -1.98241 D20 -0.39881 0.00001 0.00000 0.00292 0.00289 -0.39592 D21 0.92834 -0.00050 0.00000 -0.01469 -0.01470 0.91364 D22 -1.19641 -0.00007 0.00000 -0.00855 -0.00861 -1.20502 D23 3.08274 -0.00039 0.00000 -0.01689 -0.01693 3.06580 D24 -1.20987 -0.00039 0.00000 -0.01518 -0.01515 -1.22502 D25 2.94856 0.00004 0.00000 -0.00904 -0.00905 2.93951 D26 0.94452 -0.00027 0.00000 -0.01738 -0.01738 0.92715 D27 3.06084 -0.00022 0.00000 -0.01556 -0.01552 3.04532 D28 0.93609 0.00021 0.00000 -0.00942 -0.00942 0.92667 D29 -1.06795 -0.00011 0.00000 -0.01776 -0.01774 -1.08570 D30 1.08285 0.00052 0.00000 -0.00234 -0.00235 1.08050 D31 -3.07348 0.00011 0.00000 -0.00679 -0.00681 -3.08029 D32 -0.99178 -0.00006 0.00000 -0.01680 -0.01682 -1.00860 D33 0.85422 0.00013 0.00000 0.00250 0.00243 0.85665 D34 -1.38923 -0.00030 0.00000 -0.01194 -0.01196 -1.40119 D35 2.13693 0.00053 0.00000 0.00165 0.00166 2.13859 D36 -2.09785 -0.00074 0.00000 0.00252 0.00253 -2.09532 D37 2.71494 -0.00051 0.00000 -0.00363 -0.00363 2.71130 D38 -0.61513 -0.00019 0.00000 0.00524 0.00524 -0.60989 D39 1.44850 0.00006 0.00000 0.01590 0.01589 1.46438 D40 -0.02190 0.00030 0.00000 0.00974 0.00972 -0.01218 D41 2.93122 0.00062 0.00000 0.01861 0.01860 2.94982 D42 -0.00676 -0.00040 0.00000 -0.00008 -0.00007 -0.00683 D43 -1.87516 -0.00014 0.00000 -0.00735 -0.00737 -1.88252 D44 1.08500 0.00006 0.00000 0.00290 0.00286 1.08786 D45 -1.08389 -0.00045 0.00000 -0.00189 -0.00188 -1.08576 D46 -2.95229 -0.00019 0.00000 -0.00916 -0.00917 -2.96146 D47 0.00787 0.00001 0.00000 0.00109 0.00105 0.00892 D48 1.87149 -0.00013 0.00000 0.00688 0.00690 1.87839 D49 0.00309 0.00013 0.00000 -0.00039 -0.00039 0.00270 D50 2.96325 0.00033 0.00000 0.00986 0.00983 2.97308 D51 0.44413 0.00038 0.00000 0.00067 0.00062 0.44475 D52 2.10606 0.00041 0.00000 -0.01510 -0.01510 2.09095 D53 -1.45634 -0.00001 0.00000 -0.00356 -0.00358 -1.45992 D54 -1.06054 0.00021 0.00000 0.00773 0.00769 -1.05285 D55 0.60139 0.00024 0.00000 -0.00803 -0.00803 0.59336 D56 -2.96101 -0.00018 0.00000 0.00351 0.00350 -2.95751 D57 1.89752 0.00039 0.00000 0.01784 0.01780 1.91532 D58 -2.72374 0.00043 0.00000 0.00208 0.00208 -2.72166 D59 -0.00295 0.00000 0.00000 0.01361 0.01360 0.01066 D60 -0.39639 -0.00015 0.00000 0.00129 0.00135 -0.39504 D61 -2.15281 -0.00026 0.00000 0.01568 0.01571 -2.13710 D62 1.38724 0.00019 0.00000 0.00714 0.00714 1.39438 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.030422 0.001800 NO RMS Displacement 0.008183 0.001200 NO Predicted change in Energy=-7.049222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670526 -0.957929 0.599751 2 1 0 -0.858380 -1.673914 0.398214 3 1 0 -2.531087 -1.373854 1.145278 4 6 0 -1.398250 0.396504 0.660204 5 1 0 -2.051560 1.064463 1.240602 6 1 0 -0.370202 0.759464 0.507212 7 6 0 -2.570076 -1.439553 -1.261422 8 1 0 -1.607147 -1.240780 -1.756509 9 1 0 -2.812385 -2.502733 -1.127940 10 6 0 -3.579161 -0.495679 -1.269541 11 1 0 -4.626544 -0.818003 -1.153038 12 6 0 -3.295207 0.870319 -1.208954 13 1 0 -4.130356 1.570346 -1.044421 14 6 0 -1.996007 1.332963 -1.149072 15 1 0 -1.180604 0.808205 -1.669458 16 1 0 -1.799419 2.391097 -0.928527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101287 0.000000 3 H 1.100527 1.856365 0.000000 4 C 1.382851 2.155628 2.157032 0.000000 5 H 2.155446 3.103547 2.486851 1.099929 0.000000 6 H 2.156118 2.484256 3.102838 1.100923 1.859530 7 C 2.122527 2.395668 2.407912 2.904640 3.577581 8 H 2.374022 2.321871 3.048236 2.926574 3.807141 9 H 2.583636 2.614235 2.553628 3.688199 4.348992 10 C 2.711238 3.401807 2.775067 3.045698 3.326925 11 H 3.439461 4.163896 3.159456 3.896762 3.987949 12 C 3.041955 3.872239 3.341047 2.704939 2.754029 13 H 3.891817 4.828276 4.002594 3.427543 3.130278 14 C 2.900432 3.567857 3.588483 2.123146 2.405352 15 H 2.916943 3.246538 3.808927 2.375751 3.048390 16 H 3.683507 4.378369 4.360145 2.581357 2.555123 6 7 8 9 10 6 H 0.000000 7 C 3.578155 0.000000 8 H 3.264267 1.100843 0.000000 9 H 4.390889 1.098582 1.854783 0.000000 10 C 3.876810 1.381743 2.163597 2.153197 0.000000 11 H 4.833351 2.151077 3.108002 2.475908 1.102034 12 C 3.393106 2.421586 2.757916 3.408395 1.396514 13 H 4.147753 3.397213 3.843967 4.281821 2.150106 14 C 2.390694 2.833554 2.672891 3.921668 2.421740 15 H 2.323148 2.673863 2.094721 3.730718 2.759189 16 H 2.601199 3.921558 3.730021 5.001543 3.408409 11 12 13 14 15 11 H 0.000000 12 C 2.150818 0.000000 13 H 2.441764 1.102081 0.000000 14 C 3.398000 1.380415 2.150058 0.000000 15 H 3.845224 2.165056 3.110076 1.100480 0.000000 16 H 4.282683 2.151462 2.473931 1.098605 1.854038 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 1.450220 0.704321 -0.247415 2 1 0 1.989289 1.255365 0.539090 3 1 0 1.301891 1.260661 -1.185308 4 6 0 1.462369 -0.678460 -0.254264 5 1 0 1.306910 -1.226164 -1.195379 6 1 0 2.010698 -1.228764 0.525820 7 6 0 -0.400910 1.414547 0.510223 8 1 0 -0.110935 1.049496 1.507473 9 1 0 -0.303527 2.499372 0.366864 10 6 0 -1.260636 0.685476 -0.288864 11 1 0 -1.854550 1.200938 -1.060902 12 6 0 -1.242152 -0.710916 -0.289023 13 1 0 -1.820547 -1.240588 -1.063291 14 6 0 -0.372406 -1.418858 0.515904 15 1 0 -0.085464 -1.045068 1.510389 16 1 0 -0.252676 -2.501904 0.375874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668724 3.8608865 2.4537995 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1786838505 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.001086 0.001812 0.019015 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111682626152 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957800 -0.000300676 0.001191056 2 1 -0.000450205 0.000554690 -0.000265679 3 1 0.000064831 0.000593986 -0.000780177 4 6 0.000243508 -0.000837738 0.000070641 5 1 0.000227957 -0.000194331 -0.000117682 6 1 -0.000551898 -0.000189074 -0.000007380 7 6 -0.000357205 0.001079306 -0.000846070 8 1 0.000377528 -0.000463486 0.000529086 9 1 0.000201972 -0.000024240 0.000167951 10 6 -0.000533583 -0.002019417 0.000419528 11 1 0.000006496 0.000019597 0.000176925 12 6 -0.001006117 0.001557695 -0.000742884 13 1 -0.000021081 0.000047587 0.000070586 14 6 0.000196472 0.000040130 -0.000193727 15 1 0.000393337 0.000082406 0.000230947 16 1 0.000250189 0.000053564 0.000096878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019417 RMS 0.000592215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329946 RMS 0.000256489 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03646 0.00176 0.00776 0.01050 0.01165 Eigenvalues --- 0.01453 0.01633 0.01665 0.01757 0.01943 Eigenvalues --- 0.02293 0.02354 0.02573 0.02691 0.02884 Eigenvalues --- 0.03363 0.04244 0.04401 0.04758 0.05134 Eigenvalues --- 0.06468 0.07618 0.08357 0.08608 0.09126 Eigenvalues --- 0.09737 0.10816 0.11149 0.27299 0.28988 Eigenvalues --- 0.29793 0.31152 0.32743 0.34173 0.35494 Eigenvalues --- 0.35634 0.36672 0.37127 0.41507 0.61718 Eigenvalues --- 0.71275 0.77961 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D52 D9 1 0.48376 -0.26273 0.22967 -0.20296 0.19439 D19 D58 D16 D38 D44 1 0.19156 -0.19022 -0.17077 0.16605 0.16354 RFO step: Lambda0=6.055043766D-06 Lambda=-7.92774518D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01076191 RMS(Int)= 0.00009569 Iteration 2 RMS(Cart)= 0.00008345 RMS(Int)= 0.00004550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08113 -0.00068 0.00000 -0.00249 -0.00250 2.07863 R2 2.07970 -0.00050 0.00000 -0.00264 -0.00262 2.07707 R3 2.61321 -0.00086 0.00000 -0.00097 -0.00099 2.61222 R4 4.38770 -0.00008 0.00000 -0.02524 -0.02525 4.36245 R5 5.24412 -0.00009 0.00000 0.02588 0.02589 5.27001 R6 2.07856 -0.00019 0.00000 -0.00503 -0.00511 2.07345 R7 2.08044 -0.00050 0.00000 -0.00257 -0.00256 2.07788 R8 4.01216 0.00030 0.00000 0.00080 0.00075 4.01291 R9 5.20436 0.00028 0.00000 0.04335 0.04336 5.24772 R10 4.39011 -0.00010 0.00000 -0.05525 -0.05525 4.33486 R11 2.08029 0.00007 0.00000 0.00131 0.00133 2.08162 R12 2.07602 0.00000 0.00000 0.00113 0.00113 2.07714 R13 2.61112 -0.00022 0.00000 0.00312 0.00313 2.61424 R14 2.08254 0.00001 0.00000 -0.00079 -0.00079 2.08175 R15 2.63903 0.00133 0.00000 0.00326 0.00328 2.64231 R16 2.08263 0.00006 0.00000 -0.00051 -0.00051 2.08213 R17 2.60861 0.00086 0.00000 0.00487 0.00492 2.61353 R18 2.07960 0.00021 0.00000 0.00146 0.00153 2.08114 R19 2.07606 0.00012 0.00000 0.00082 0.00082 2.07689 A1 2.00607 0.00016 0.00000 0.00390 0.00391 2.00998 A2 2.09390 -0.00010 0.00000 -0.00325 -0.00324 2.09066 A3 2.09724 0.00000 0.00000 -0.00271 -0.00274 2.09449 A4 1.38038 0.00014 0.00000 0.00207 0.00206 1.38244 A5 1.31231 0.00047 0.00000 -0.00601 -0.00603 1.30628 A6 2.09545 0.00004 0.00000 0.00239 0.00239 2.09785 A7 2.09520 -0.00009 0.00000 -0.00250 -0.00244 2.09276 A8 1.91699 0.00023 0.00000 0.00611 0.00601 1.92300 A9 2.01281 0.00001 0.00000 -0.00023 -0.00028 2.01253 A10 1.58538 -0.00016 0.00000 -0.00254 -0.00251 1.58287 A11 1.56986 0.00000 0.00000 -0.00324 -0.00321 1.56665 A12 1.32438 0.00034 0.00000 -0.00389 -0.00394 1.32045 A13 1.38103 0.00016 0.00000 0.01084 0.01077 1.39181 A14 2.00680 -0.00043 0.00000 -0.00799 -0.00799 1.99881 A15 2.10926 0.00068 0.00000 0.00889 0.00887 2.11814 A16 2.09523 -0.00012 0.00000 -0.00290 -0.00290 2.09233 A17 1.40102 0.00021 0.00000 -0.00024 -0.00015 1.40087 A18 1.05055 0.00000 0.00000 -0.00720 -0.00719 1.04336 A19 1.74609 0.00007 0.00000 0.00182 0.00183 1.74792 A20 1.76705 -0.00022 0.00000 0.00417 0.00416 1.77120 A21 2.08710 0.00026 0.00000 0.00170 0.00168 2.08878 A22 2.11698 -0.00042 0.00000 -0.00391 -0.00388 2.11310 A23 2.06548 0.00014 0.00000 0.00219 0.00217 2.06765 A24 1.77150 -0.00027 0.00000 -0.00848 -0.00849 1.76301 A25 1.73618 0.00012 0.00000 0.02194 0.02187 1.75805 A26 1.06190 -0.00015 0.00000 -0.01684 -0.01683 1.04507 A27 2.06429 0.00024 0.00000 0.00316 0.00320 2.06748 A28 2.11891 -0.00039 0.00000 -0.00505 -0.00520 2.11371 A29 2.08731 0.00012 0.00000 0.00155 0.00166 2.08897 A30 1.72553 0.00006 0.00000 0.01349 0.01351 1.73904 A31 1.55483 -0.00013 0.00000 -0.01594 -0.01596 1.53887 A32 1.77560 -0.00007 0.00000 0.00164 0.00160 1.77720 A33 2.11418 0.00025 0.00000 0.00779 0.00778 2.12196 A34 2.09431 -0.00006 0.00000 -0.00377 -0.00376 2.09055 A35 2.00603 -0.00013 0.00000 -0.00390 -0.00389 2.00213 A36 1.39532 0.00003 0.00000 0.02129 0.02134 1.41665 D1 1.98477 -0.00017 0.00000 0.01597 0.01601 2.00078 D2 -1.58950 0.00000 0.00000 0.01048 0.01050 -1.57900 D3 -2.08714 0.00015 0.00000 -0.00175 -0.00177 -2.08891 D4 1.48803 0.00001 0.00000 0.00390 0.00388 1.49190 D5 -2.70411 -0.00003 0.00000 0.00841 0.00840 -2.69571 D6 -0.00022 -0.00012 0.00000 0.00748 0.00750 0.00728 D7 1.77960 -0.00001 0.00000 0.00627 0.00627 1.78587 D8 -0.01783 0.00018 0.00000 0.00424 0.00426 -0.01358 D9 2.68606 0.00010 0.00000 0.00332 0.00335 2.68941 D10 -1.81731 0.00021 0.00000 0.00210 0.00212 -1.81519 D11 -0.84557 0.00015 0.00000 0.00466 0.00463 -0.84094 D12 1.02278 -0.00036 0.00000 -0.01745 -0.01743 1.00535 D13 3.09005 -0.00010 0.00000 -0.01571 -0.01570 3.07434 D14 -1.06753 0.00000 0.00000 -0.01135 -0.01134 -1.07887 D15 -1.48174 -0.00012 0.00000 -0.00670 -0.00671 -1.48845 D16 2.07783 -0.00002 0.00000 -0.00522 -0.00528 2.07255 D17 0.50116 0.00006 0.00000 -0.00043 -0.00054 0.50062 D18 1.57709 0.00023 0.00000 0.00777 0.00782 1.58491 D19 -1.98241 0.00016 0.00000 0.00755 0.00764 -1.97478 D20 -0.39592 -0.00002 0.00000 0.00320 0.00334 -0.39258 D21 0.91364 0.00022 0.00000 -0.01587 -0.01596 0.89767 D22 -1.20502 -0.00002 0.00000 -0.02205 -0.02202 -1.22704 D23 3.06580 0.00015 0.00000 -0.01464 -0.01465 3.05115 D24 -1.22502 0.00019 0.00000 -0.01888 -0.01897 -1.24399 D25 2.93951 -0.00005 0.00000 -0.02506 -0.02503 2.91448 D26 0.92715 0.00012 0.00000 -0.01765 -0.01766 0.90949 D27 3.04532 0.00017 0.00000 -0.01859 -0.01864 3.02668 D28 0.92667 -0.00006 0.00000 -0.02477 -0.02470 0.90197 D29 -1.08570 0.00011 0.00000 -0.01736 -0.01733 -1.10302 D30 1.08050 -0.00020 0.00000 -0.01100 -0.01093 1.06957 D31 -3.08029 0.00000 0.00000 -0.00284 -0.00278 -3.08307 D32 -1.00860 0.00009 0.00000 -0.01107 -0.01113 -1.01973 D33 0.85665 0.00001 0.00000 -0.01377 -0.01380 0.84285 D34 -1.40119 0.00030 0.00000 0.01196 0.01196 -1.38922 D35 2.13859 0.00000 0.00000 0.01814 0.01817 2.15676 D36 -2.09532 0.00017 0.00000 -0.00849 -0.00852 -2.10384 D37 2.71130 0.00024 0.00000 -0.00532 -0.00536 2.70595 D38 -0.60989 0.00015 0.00000 -0.00525 -0.00527 -0.61516 D39 1.46438 -0.00008 0.00000 -0.00105 -0.00105 1.46333 D40 -0.01218 -0.00001 0.00000 0.00212 0.00211 -0.01006 D41 2.94982 -0.00011 0.00000 0.00219 0.00220 2.95201 D42 -0.00683 0.00005 0.00000 0.00911 0.00901 0.00218 D43 -1.88252 -0.00002 0.00000 -0.01307 -0.01309 -1.89562 D44 1.08786 -0.00025 0.00000 -0.01517 -0.01517 1.07268 D45 -1.08576 0.00013 0.00000 0.01474 0.01466 -1.07111 D46 -2.96146 0.00007 0.00000 -0.00743 -0.00745 -2.96891 D47 0.00892 -0.00016 0.00000 -0.00954 -0.00953 -0.00061 D48 1.87839 0.00005 0.00000 0.01477 0.01470 1.89309 D49 0.00270 -0.00002 0.00000 -0.00741 -0.00741 -0.00471 D50 2.97308 -0.00024 0.00000 -0.00951 -0.00949 2.96359 D51 0.44475 -0.00006 0.00000 0.00261 0.00262 0.44737 D52 2.09095 -0.00013 0.00000 -0.00638 -0.00635 2.08461 D53 -1.45992 0.00000 0.00000 -0.00696 -0.00691 -1.46683 D54 -1.05285 0.00015 0.00000 0.02173 0.02168 -1.03117 D55 0.59336 0.00008 0.00000 0.01274 0.01271 0.60608 D56 -2.95751 0.00022 0.00000 0.01216 0.01214 -2.94537 D57 1.91532 -0.00007 0.00000 0.01974 0.01971 1.93503 D58 -2.72166 -0.00014 0.00000 0.01075 0.01075 -2.71091 D59 0.01066 0.00000 0.00000 0.01017 0.01018 0.02083 D60 -0.39504 0.00011 0.00000 0.00460 0.00462 -0.39042 D61 -2.13710 0.00010 0.00000 -0.00216 -0.00208 -2.13918 D62 1.39438 -0.00004 0.00000 -0.00147 -0.00139 1.39299 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.048440 0.001800 NO RMS Displacement 0.010751 0.001200 NO Predicted change in Energy=-3.754996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672237 -0.964384 0.600272 2 1 0 -0.863719 -1.681685 0.396075 3 1 0 -2.529073 -1.371534 1.155401 4 6 0 -1.392540 0.388230 0.655321 5 1 0 -2.031246 1.060441 1.241913 6 1 0 -0.365238 0.742874 0.488203 7 6 0 -2.566404 -1.431534 -1.253421 8 1 0 -1.600357 -1.239211 -1.746539 9 1 0 -2.804793 -2.495758 -1.116350 10 6 0 -3.583727 -0.494264 -1.272630 11 1 0 -4.629420 -0.821891 -1.159735 12 6 0 -3.304730 0.874814 -1.218854 13 1 0 -4.141712 1.575752 -1.070054 14 6 0 -2.003149 1.336368 -1.144019 15 1 0 -1.177148 0.818156 -1.655896 16 1 0 -1.811417 2.394543 -0.917309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099963 0.000000 3 H 1.099140 1.856387 0.000000 4 C 1.382326 2.152071 2.153731 0.000000 5 H 2.154184 3.098034 2.483912 1.097225 0.000000 6 H 2.153029 2.476985 3.098073 1.099568 1.855939 7 C 2.110436 2.383810 2.409858 2.886658 3.566935 8 H 2.363941 2.308509 3.049800 2.908725 3.795380 9 H 2.564095 2.591894 2.549658 3.667515 4.336627 10 C 2.717088 3.404848 2.788769 3.049113 3.339197 11 H 3.444249 4.164168 3.173865 3.903359 4.007692 12 C 3.058905 3.886158 3.359287 2.721354 2.776976 13 H 3.916706 4.848265 4.029857 3.456164 3.172508 14 C 2.906117 3.574750 3.591193 2.123543 2.401999 15 H 2.917680 3.249313 3.811278 2.360710 3.030756 16 H 3.688470 4.386199 4.358267 2.583391 2.547625 6 7 8 9 10 6 H 0.000000 7 C 3.550554 0.000000 8 H 3.232376 1.101545 0.000000 9 H 4.360591 1.099178 1.851138 0.000000 10 C 3.871655 1.383398 2.171012 2.153403 0.000000 11 H 4.831918 2.153247 3.113473 2.476485 1.101616 12 C 3.401774 2.421892 2.766305 3.408989 1.398251 13 H 4.169365 3.399851 3.852290 4.285638 2.153451 14 C 2.387287 2.826749 2.675609 3.915175 2.421979 15 H 2.293911 2.674533 2.102399 3.731269 2.767845 16 H 2.606704 3.914312 3.733140 4.994142 3.407717 11 12 13 14 15 11 H 0.000000 12 C 2.153394 0.000000 13 H 2.448386 1.101814 0.000000 14 C 3.399357 1.383020 2.153190 0.000000 15 H 3.854103 2.172745 3.115414 1.101290 0.000000 16 H 4.283148 2.151857 2.474676 1.099041 1.852783 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 1.496006 0.610507 -0.252557 2 1 0 2.070802 1.124091 0.532146 3 1 0 1.389309 1.167517 -1.194080 4 6 0 1.415254 -0.769458 -0.252798 5 1 0 1.232015 -1.311405 -1.189077 6 1 0 1.919549 -1.348271 0.534421 7 6 0 -0.293442 1.428159 0.511156 8 1 0 -0.019929 1.047339 1.507935 9 1 0 -0.117289 2.503857 0.369607 10 6 0 -1.216199 0.770563 -0.282492 11 1 0 -1.776856 1.332079 -1.046639 12 6 0 -1.302084 -0.625047 -0.284172 13 1 0 -1.930995 -1.111450 -1.046980 14 6 0 -0.467153 -1.393243 0.506720 15 1 0 -0.139476 -1.051648 1.501094 16 1 0 -0.421424 -2.480999 0.356427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3862528 3.8461292 2.4478714 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1606904826 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 -0.001253 -0.001834 0.034016 Ang= -3.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111699934816 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387483 -0.000999328 -0.000704584 2 1 0.000335617 -0.000426624 0.000039933 3 1 -0.000646642 -0.000099703 -0.000279576 4 6 0.000437434 0.001267884 -0.001261817 5 1 -0.000931467 0.000795805 0.000973572 6 1 0.000621661 0.000194420 0.000243467 7 6 -0.000080697 -0.000129792 0.000469154 8 1 -0.000555730 0.000366798 0.000059404 9 1 -0.000146273 0.000019810 -0.000071611 10 6 0.001350247 0.001313750 0.000293916 11 1 0.000025639 0.000002644 -0.000011736 12 6 0.001008627 -0.001770308 -0.000114183 13 1 0.000132005 -0.000080480 0.000151391 14 6 -0.000478665 -0.000459660 0.000572118 15 1 -0.000843490 0.000091476 -0.000312880 16 1 0.000159218 -0.000086693 -0.000046566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770308 RMS 0.000628430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523398 RMS 0.000330078 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03801 0.00265 0.00829 0.01080 0.01169 Eigenvalues --- 0.01455 0.01636 0.01658 0.01751 0.01944 Eigenvalues --- 0.02293 0.02355 0.02568 0.02684 0.02883 Eigenvalues --- 0.03363 0.04243 0.04392 0.04750 0.05142 Eigenvalues --- 0.06465 0.07630 0.08333 0.08588 0.09127 Eigenvalues --- 0.09770 0.10828 0.11225 0.27262 0.29037 Eigenvalues --- 0.29800 0.31150 0.32794 0.34190 0.35493 Eigenvalues --- 0.35629 0.36673 0.37127 0.41614 0.61648 Eigenvalues --- 0.71198 0.77935 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D58 D9 1 0.46048 -0.26603 0.22387 -0.19677 0.19394 D52 D19 D35 D38 D44 1 -0.19130 0.17921 -0.17899 0.17808 0.17095 RFO step: Lambda0=1.294496173D-05 Lambda=-9.27589448D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00806078 RMS(Int)= 0.00005072 Iteration 2 RMS(Cart)= 0.00004480 RMS(Int)= 0.00002202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07863 0.00044 0.00000 0.00063 0.00062 2.07925 R2 2.07707 0.00041 0.00000 0.00103 0.00105 2.07812 R3 2.61222 0.00151 0.00000 0.00053 0.00053 2.61275 R4 4.36245 -0.00019 0.00000 0.01357 0.01356 4.37601 R5 5.27001 -0.00057 0.00000 -0.03103 -0.03103 5.23898 R6 2.07345 0.00113 0.00000 0.00358 0.00356 2.07701 R7 2.07788 0.00043 0.00000 0.00118 0.00119 2.07907 R8 4.01291 -0.00047 0.00000 -0.00806 -0.00809 4.00483 R9 5.24772 -0.00015 0.00000 -0.03335 -0.03335 5.21437 R10 4.33486 0.00019 0.00000 0.04002 0.04003 4.37489 R11 2.08162 -0.00038 0.00000 -0.00099 -0.00099 2.08063 R12 2.07714 0.00000 0.00000 -0.00060 -0.00060 2.07655 R13 2.61424 -0.00070 0.00000 -0.00236 -0.00235 2.61189 R14 2.08175 -0.00003 0.00000 0.00042 0.00042 2.08217 R15 2.64231 -0.00152 0.00000 -0.00123 -0.00123 2.64109 R16 2.08213 -0.00013 0.00000 0.00009 0.00009 2.08222 R17 2.61353 -0.00100 0.00000 -0.00222 -0.00220 2.61133 R18 2.08114 -0.00056 0.00000 -0.00095 -0.00092 2.08022 R19 2.07689 -0.00007 0.00000 -0.00025 -0.00025 2.07664 A1 2.00998 -0.00001 0.00000 0.00046 0.00044 2.01042 A2 2.09066 0.00013 0.00000 0.00283 0.00282 2.09348 A3 2.09449 -0.00011 0.00000 0.00106 0.00103 2.09553 A4 1.38244 -0.00038 0.00000 -0.00125 -0.00124 1.38120 A5 1.30628 -0.00029 0.00000 0.01028 0.01027 1.31655 A6 2.09785 -0.00005 0.00000 -0.00246 -0.00246 2.09538 A7 2.09276 0.00005 0.00000 0.00101 0.00104 2.09380 A8 1.92300 -0.00031 0.00000 -0.00294 -0.00299 1.92001 A9 2.01253 0.00002 0.00000 -0.00012 -0.00015 2.01238 A10 1.58287 0.00015 0.00000 0.00211 0.00214 1.58501 A11 1.56665 0.00014 0.00000 0.00490 0.00491 1.57156 A12 1.32045 -0.00051 0.00000 0.00302 0.00300 1.32344 A13 1.39181 -0.00035 0.00000 -0.00999 -0.01002 1.38179 A14 1.99881 0.00040 0.00000 0.00390 0.00389 2.00271 A15 2.11814 -0.00060 0.00000 -0.00245 -0.00247 2.11567 A16 2.09233 0.00009 0.00000 0.00194 0.00193 2.09426 A17 1.40087 -0.00001 0.00000 0.00281 0.00285 1.40372 A18 1.04336 -0.00006 0.00000 0.00652 0.00652 1.04988 A19 1.74792 -0.00013 0.00000 -0.00274 -0.00273 1.74519 A20 1.77120 0.00037 0.00000 -0.00304 -0.00305 1.76815 A21 2.08878 -0.00021 0.00000 -0.00065 -0.00066 2.08812 A22 2.11310 0.00044 0.00000 0.00198 0.00199 2.11509 A23 2.06765 -0.00021 0.00000 -0.00132 -0.00133 2.06632 A24 1.76301 0.00035 0.00000 0.00579 0.00579 1.76880 A25 1.75805 -0.00032 0.00000 -0.01695 -0.01698 1.74107 A26 1.04507 0.00019 0.00000 0.01044 0.01045 1.05552 A27 2.06748 -0.00023 0.00000 -0.00127 -0.00125 2.06624 A28 2.11371 0.00038 0.00000 0.00189 0.00181 2.11552 A29 2.08897 -0.00013 0.00000 -0.00088 -0.00082 2.08814 A30 1.73904 0.00002 0.00000 -0.00775 -0.00775 1.73130 A31 1.53887 0.00014 0.00000 0.01262 0.01262 1.55149 A32 1.77720 -0.00001 0.00000 -0.00252 -0.00253 1.77466 A33 2.12196 -0.00035 0.00000 -0.00483 -0.00484 2.11712 A34 2.09055 0.00024 0.00000 0.00331 0.00331 2.09386 A35 2.00213 0.00004 0.00000 0.00068 0.00069 2.00283 A36 1.41665 0.00002 0.00000 -0.01664 -0.01662 1.40003 D1 2.00078 0.00006 0.00000 -0.01622 -0.01621 1.98458 D2 -1.57900 0.00006 0.00000 -0.00579 -0.00578 -1.58477 D3 -2.08891 -0.00016 0.00000 0.00341 0.00340 -2.08552 D4 1.49190 -0.00022 0.00000 -0.00752 -0.00753 1.48437 D5 -2.69571 0.00001 0.00000 -0.00514 -0.00514 -2.70085 D6 0.00728 0.00007 0.00000 -0.00923 -0.00923 -0.00195 D7 1.78587 0.00006 0.00000 -0.00453 -0.00454 1.78133 D8 -0.01358 0.00004 0.00000 0.00568 0.00569 -0.00789 D9 2.68941 0.00010 0.00000 0.00158 0.00160 2.69101 D10 -1.81519 0.00009 0.00000 0.00628 0.00629 -1.80890 D11 -0.84094 -0.00008 0.00000 -0.00307 -0.00306 -0.84400 D12 1.00535 0.00021 0.00000 0.01042 0.01043 1.01578 D13 3.07434 0.00004 0.00000 0.01047 0.01047 3.08481 D14 -1.07887 -0.00011 0.00000 0.00706 0.00706 -1.07180 D15 -1.48845 0.00020 0.00000 0.00339 0.00338 -1.48506 D16 2.07255 0.00013 0.00000 0.00700 0.00697 2.07951 D17 0.50062 -0.00009 0.00000 0.00058 0.00053 0.50115 D18 1.58491 -0.00020 0.00000 -0.00293 -0.00290 1.58201 D19 -1.97478 -0.00017 0.00000 -0.00742 -0.00738 -1.98216 D20 -0.39258 0.00006 0.00000 -0.00277 -0.00270 -0.39528 D21 0.89767 -0.00025 0.00000 0.01222 0.01217 0.90984 D22 -1.22704 0.00008 0.00000 0.01538 0.01539 -1.21165 D23 3.05115 0.00001 0.00000 0.01211 0.01211 3.06326 D24 -1.24399 -0.00019 0.00000 0.01470 0.01467 -1.22932 D25 2.91448 0.00014 0.00000 0.01787 0.01789 2.93237 D26 0.90949 0.00007 0.00000 0.01460 0.01460 0.92409 D27 3.02668 -0.00020 0.00000 0.01476 0.01474 3.04142 D28 0.90197 0.00012 0.00000 0.01793 0.01796 0.91993 D29 -1.10302 0.00005 0.00000 0.01466 0.01468 -1.08835 D30 1.06957 0.00025 0.00000 0.00790 0.00792 1.07749 D31 -3.08307 0.00001 0.00000 0.00263 0.00266 -3.08041 D32 -1.01973 0.00002 0.00000 0.01005 0.01002 -1.00971 D33 0.84285 0.00000 0.00000 0.00869 0.00865 0.85150 D34 -1.38922 -0.00003 0.00000 -0.00576 -0.00575 -1.39497 D35 2.15676 0.00023 0.00000 -0.01512 -0.01511 2.14165 D36 -2.10384 -0.00021 0.00000 0.00899 0.00898 -2.09486 D37 2.70595 -0.00014 0.00000 0.00807 0.00806 2.71400 D38 -0.61516 -0.00005 0.00000 0.00795 0.00794 -0.60722 D39 1.46333 0.00001 0.00000 -0.00124 -0.00123 1.46210 D40 -0.01006 0.00008 0.00000 -0.00215 -0.00216 -0.01222 D41 2.95201 0.00017 0.00000 -0.00227 -0.00227 2.94974 D42 0.00218 -0.00018 0.00000 -0.00556 -0.00560 -0.00342 D43 -1.89562 0.00008 0.00000 0.01162 0.01160 -1.88402 D44 1.07268 0.00021 0.00000 0.00985 0.00983 1.08252 D45 -1.07111 -0.00027 0.00000 -0.01126 -0.01129 -1.08240 D46 -2.96891 -0.00002 0.00000 0.00592 0.00591 -2.96300 D47 -0.00061 0.00011 0.00000 0.00415 0.00414 0.00354 D48 1.89309 -0.00018 0.00000 -0.01132 -0.01134 1.88175 D49 -0.00471 0.00008 0.00000 0.00586 0.00585 0.00114 D50 2.96359 0.00020 0.00000 0.00409 0.00409 2.96768 D51 0.44737 0.00025 0.00000 -0.00143 -0.00145 0.44592 D52 2.08461 0.00036 0.00000 0.00773 0.00773 2.09234 D53 -1.46683 0.00016 0.00000 0.00553 0.00555 -1.46129 D54 -1.03117 -0.00009 0.00000 -0.01482 -0.01484 -1.04601 D55 0.60608 0.00002 0.00000 -0.00565 -0.00566 0.60041 D56 -2.94537 -0.00018 0.00000 -0.00785 -0.00785 -2.95322 D57 1.93503 0.00003 0.00000 -0.01664 -0.01666 1.91837 D58 -2.71091 0.00014 0.00000 -0.00748 -0.00749 -2.71840 D59 0.02083 -0.00006 0.00000 -0.00968 -0.00967 0.01116 D60 -0.39042 -0.00011 0.00000 -0.00334 -0.00333 -0.39375 D61 -2.13918 -0.00019 0.00000 -0.00165 -0.00160 -2.14078 D62 1.39299 -0.00005 0.00000 -0.00022 -0.00019 1.39280 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.038406 0.001800 NO RMS Displacement 0.008068 0.001200 NO Predicted change in Energy=-4.038869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670487 -0.959349 0.599705 2 1 0 -0.859918 -1.675531 0.397951 3 1 0 -2.533604 -1.370302 1.143281 4 6 0 -1.396855 0.394714 0.656593 5 1 0 -2.045961 1.063508 1.239189 6 1 0 -0.368745 0.754567 0.501920 7 6 0 -2.568741 -1.436513 -1.260189 8 1 0 -1.603163 -1.240686 -1.751677 9 1 0 -2.808515 -2.500295 -1.124640 10 6 0 -3.581338 -0.495820 -1.269903 11 1 0 -4.627764 -0.820369 -1.152822 12 6 0 -3.299233 0.871774 -1.211614 13 1 0 -4.134086 1.572428 -1.049730 14 6 0 -1.998024 1.332351 -1.146379 15 1 0 -1.179817 0.810259 -1.665731 16 1 0 -1.800657 2.390182 -0.923573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100292 0.000000 3 H 1.099695 1.857392 0.000000 4 C 1.382605 2.154324 2.155074 0.000000 5 H 2.154500 3.101082 2.484034 1.099109 0.000000 6 H 2.154438 2.481419 3.100489 1.100195 1.857973 7 C 2.119847 2.393038 2.404638 2.898407 3.573554 8 H 2.369110 2.315687 3.043567 2.918366 3.801402 9 H 2.577399 2.606827 2.548710 3.680578 4.343946 10 C 2.713234 3.402878 2.772349 3.045718 3.329328 11 H 3.440371 4.163275 3.155950 3.897330 3.992044 12 C 3.047409 3.876818 3.340453 2.708658 2.759328 13 H 3.898699 4.833756 4.003811 3.433800 3.139812 14 C 2.899651 3.567575 3.582418 2.119263 2.401147 15 H 2.916242 3.246578 3.805014 2.369171 3.041857 16 H 3.681940 4.377378 4.353199 2.577184 2.549074 6 7 8 9 10 6 H 0.000000 7 C 3.570133 0.000000 8 H 3.253233 1.101023 0.000000 9 H 4.380903 1.098862 1.852745 0.000000 10 C 3.876026 1.382154 2.167973 2.153202 0.000000 11 H 4.832995 2.151914 3.111833 2.476411 1.101839 12 C 3.396719 2.421605 2.762392 3.408698 1.397603 13 H 4.153831 3.398282 3.848624 4.283669 2.152128 14 C 2.388572 2.829361 2.672606 3.917467 2.421642 15 H 2.315092 2.672370 2.095944 3.728968 2.762213 16 H 2.599547 3.917507 3.729338 4.997297 3.408779 11 12 13 14 15 11 H 0.000000 12 C 2.152162 0.000000 13 H 2.445368 1.101863 0.000000 14 C 3.398496 1.381858 2.151683 0.000000 15 H 3.848423 2.168394 3.112566 1.100805 0.000000 16 H 4.284009 2.152733 2.475789 1.098910 1.852674 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 1.460754 0.684152 -0.250371 2 1 0 2.008579 1.227557 0.534002 3 1 0 1.314410 1.238529 -1.188761 4 6 0 1.450959 -0.698414 -0.253909 5 1 0 1.289472 -1.245375 -1.193481 6 1 0 1.992375 -1.253797 0.526378 7 6 0 -0.376852 1.416855 0.511273 8 1 0 -0.085051 1.049568 1.507367 9 1 0 -0.260478 2.500125 0.368168 10 6 0 -1.252160 0.704606 -0.286781 11 1 0 -1.838772 1.230879 -1.056828 12 6 0 -1.257491 -0.692986 -0.286985 13 1 0 -1.847260 -1.214474 -1.057910 14 6 0 -0.390886 -1.412470 0.513558 15 1 0 -0.093876 -1.046358 1.508303 16 1 0 -0.285343 -2.497108 0.372054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748648 3.8585494 2.4539430 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1941191990 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 0.001036 0.000852 -0.026648 Ang= 3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658107084 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028738 -0.000374210 0.000111283 2 1 -0.000025935 -0.000010170 -0.000093554 3 1 -0.000120820 0.000109098 -0.000219493 4 6 0.000300624 0.000091370 -0.000117831 5 1 -0.000162860 0.000161201 0.000289100 6 1 0.000063400 0.000040858 0.000033379 7 6 -0.000110146 0.000315199 -0.000114346 8 1 -0.000121253 -0.000018570 0.000155432 9 1 0.000011617 0.000007670 0.000013560 10 6 0.000303208 -0.000139055 0.000208877 11 1 0.000017286 0.000002153 0.000050833 12 6 0.000056283 -0.000112153 -0.000339874 13 1 0.000012413 -0.000010381 0.000000685 14 6 -0.000198621 -0.000054616 0.000028098 15 1 -0.000095876 0.000012307 -0.000018143 16 1 0.000041943 -0.000020699 0.000011994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374210 RMS 0.000144455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339266 RMS 0.000062776 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04026 0.00268 0.00775 0.00863 0.01167 Eigenvalues --- 0.01456 0.01623 0.01646 0.01687 0.01935 Eigenvalues --- 0.02300 0.02347 0.02535 0.02708 0.02857 Eigenvalues --- 0.03382 0.04254 0.04413 0.04709 0.05100 Eigenvalues --- 0.06396 0.07718 0.08353 0.08604 0.09151 Eigenvalues --- 0.09807 0.10853 0.11314 0.27227 0.29107 Eigenvalues --- 0.29845 0.31154 0.32785 0.34206 0.35490 Eigenvalues --- 0.35622 0.36672 0.37125 0.41715 0.61821 Eigenvalues --- 0.71159 0.77951 Eigenvectors required to have negative eigenvalues: R8 D55 D61 D58 D52 1 -0.47684 0.26743 -0.22402 0.19704 0.19381 D9 D19 D35 D38 D44 1 -0.18503 -0.17962 0.17101 -0.17041 -0.16902 RFO step: Lambda0=1.687796572D-08 Lambda=-6.17572868D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229435 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07925 -0.00004 0.00000 0.00024 0.00024 2.07949 R2 2.07812 -0.00004 0.00000 0.00057 0.00057 2.07869 R3 2.61275 0.00025 0.00000 0.00037 0.00037 2.61312 R4 4.37601 -0.00006 0.00000 -0.00435 -0.00435 4.37166 R5 5.23898 -0.00013 0.00000 -0.01111 -0.01111 5.22787 R6 2.07701 0.00025 0.00000 0.00099 0.00100 2.07801 R7 2.07907 0.00003 0.00000 0.00022 0.00022 2.07929 R8 4.00483 0.00005 0.00000 -0.00096 -0.00096 4.00387 R9 5.21437 0.00014 0.00000 0.00911 0.00911 5.22348 R10 4.37489 0.00005 0.00000 -0.00400 -0.00400 4.37089 R11 2.08063 -0.00015 0.00000 -0.00075 -0.00075 2.07988 R12 2.07655 -0.00001 0.00000 -0.00005 -0.00005 2.07649 R13 2.61189 -0.00034 0.00000 -0.00089 -0.00089 2.61100 R14 2.08217 -0.00001 0.00000 0.00012 0.00012 2.08230 R15 2.64109 -0.00014 0.00000 -0.00056 -0.00057 2.64052 R16 2.08222 -0.00002 0.00000 0.00006 0.00006 2.08227 R17 2.61133 -0.00014 0.00000 -0.00057 -0.00057 2.61076 R18 2.08022 -0.00007 0.00000 -0.00042 -0.00042 2.07980 R19 2.07664 -0.00001 0.00000 0.00002 0.00002 2.07666 A1 2.01042 0.00003 0.00000 0.00183 0.00183 2.01225 A2 2.09348 0.00002 0.00000 0.00062 0.00061 2.09409 A3 2.09553 -0.00003 0.00000 -0.00025 -0.00025 2.09527 A4 1.38120 -0.00007 0.00000 0.00097 0.00097 1.38217 A5 1.31655 0.00002 0.00000 0.00367 0.00367 1.32022 A6 2.09538 -0.00002 0.00000 -0.00023 -0.00023 2.09516 A7 2.09380 0.00002 0.00000 -0.00020 -0.00020 2.09360 A8 1.92001 -0.00006 0.00000 -0.00021 -0.00022 1.91979 A9 2.01238 0.00001 0.00000 -0.00002 -0.00002 2.01236 A10 1.58501 0.00000 0.00000 0.00015 0.00016 1.58516 A11 1.57156 0.00003 0.00000 0.00117 0.00117 1.57274 A12 1.32344 -0.00006 0.00000 -0.00252 -0.00252 1.32092 A13 1.38179 -0.00005 0.00000 0.00042 0.00042 1.38221 A14 2.00271 0.00000 0.00000 0.00081 0.00081 2.00352 A15 2.11567 0.00000 0.00000 -0.00038 -0.00038 2.11529 A16 2.09426 -0.00001 0.00000 0.00058 0.00058 2.09484 A17 1.40372 0.00005 0.00000 -0.00024 -0.00024 1.40348 A18 1.04988 -0.00001 0.00000 0.00260 0.00260 1.05249 A19 1.74519 -0.00003 0.00000 -0.00170 -0.00170 1.74349 A20 1.76815 0.00007 0.00000 0.00017 0.00016 1.76831 A21 2.08812 0.00000 0.00000 -0.00024 -0.00023 2.08789 A22 2.11509 0.00004 0.00000 0.00062 0.00062 2.11571 A23 2.06632 -0.00003 0.00000 -0.00021 -0.00021 2.06611 A24 1.76880 0.00001 0.00000 0.00010 0.00010 1.76890 A25 1.74107 -0.00003 0.00000 0.00130 0.00130 1.74237 A26 1.05552 0.00002 0.00000 -0.00306 -0.00306 1.05246 A27 2.06624 -0.00001 0.00000 -0.00033 -0.00033 2.06591 A28 2.11552 0.00001 0.00000 0.00039 0.00038 2.11591 A29 2.08814 0.00000 0.00000 -0.00037 -0.00037 2.08778 A30 1.73130 0.00005 0.00000 0.00226 0.00225 1.73355 A31 1.55149 -0.00003 0.00000 -0.00087 -0.00087 1.55062 A32 1.77466 -0.00001 0.00000 -0.00110 -0.00110 1.77356 A33 2.11712 -0.00003 0.00000 -0.00058 -0.00058 2.11654 A34 2.09386 0.00002 0.00000 0.00072 0.00073 2.09459 A35 2.00283 0.00000 0.00000 -0.00035 -0.00036 2.00247 A36 1.40003 0.00004 0.00000 0.00257 0.00257 1.40260 D1 1.98458 -0.00002 0.00000 -0.00245 -0.00246 1.98212 D2 -1.58477 0.00003 0.00000 0.00280 0.00280 -1.58197 D3 -2.08552 0.00002 0.00000 0.00476 0.00476 -2.08075 D4 1.48437 -0.00004 0.00000 -0.00072 -0.00072 1.48364 D5 -2.70085 -0.00005 0.00000 0.00166 0.00166 -2.69919 D6 -0.00195 0.00000 0.00000 0.00049 0.00049 -0.00145 D7 1.78133 0.00000 0.00000 0.00172 0.00172 1.78305 D8 -0.00789 0.00003 0.00000 0.00768 0.00768 -0.00021 D9 2.69101 0.00007 0.00000 0.00652 0.00652 2.69753 D10 -1.80890 0.00007 0.00000 0.00775 0.00775 -1.80115 D11 -0.84400 0.00001 0.00000 -0.00470 -0.00470 -0.84870 D12 1.01578 -0.00004 0.00000 -0.00236 -0.00236 1.01342 D13 3.08481 -0.00002 0.00000 -0.00197 -0.00198 3.08283 D14 -1.07180 -0.00004 0.00000 -0.00273 -0.00274 -1.07454 D15 -1.48506 0.00004 0.00000 0.00031 0.00030 -1.48476 D16 2.07951 0.00000 0.00000 0.00146 0.00146 2.08097 D17 0.50115 -0.00004 0.00000 0.00009 0.00009 0.50124 D18 1.58201 -0.00004 0.00000 0.00166 0.00166 1.58367 D19 -1.98216 0.00000 0.00000 0.00050 0.00050 -1.98165 D20 -0.39528 0.00001 0.00000 0.00123 0.00123 -0.39405 D21 0.90984 -0.00004 0.00000 -0.00547 -0.00547 0.90437 D22 -1.21165 -0.00001 0.00000 -0.00490 -0.00490 -1.21655 D23 3.06326 0.00000 0.00000 -0.00426 -0.00426 3.05900 D24 -1.22932 -0.00001 0.00000 -0.00524 -0.00524 -1.23456 D25 2.93237 0.00002 0.00000 -0.00466 -0.00466 2.92771 D26 0.92409 0.00003 0.00000 -0.00403 -0.00403 0.92007 D27 3.04142 -0.00002 0.00000 -0.00524 -0.00524 3.03619 D28 0.91993 0.00001 0.00000 -0.00466 -0.00466 0.91527 D29 -1.08835 0.00002 0.00000 -0.00402 -0.00402 -1.09237 D30 1.07749 0.00002 0.00000 -0.00231 -0.00231 1.07518 D31 -3.08041 0.00000 0.00000 -0.00219 -0.00219 -3.08260 D32 -1.00971 0.00002 0.00000 -0.00298 -0.00298 -1.01269 D33 0.85150 0.00001 0.00000 -0.00390 -0.00390 0.84760 D34 -1.39497 0.00008 0.00000 0.00200 0.00200 -1.39297 D35 2.14165 0.00010 0.00000 -0.00086 -0.00087 2.14078 D36 -2.09486 -0.00003 0.00000 0.00298 0.00298 -2.09188 D37 2.71400 0.00001 0.00000 0.00342 0.00343 2.71743 D38 -0.60722 0.00003 0.00000 0.00451 0.00451 -0.60270 D39 1.46210 -0.00002 0.00000 -0.00007 -0.00007 1.46203 D40 -0.01222 0.00002 0.00000 0.00038 0.00038 -0.01184 D41 2.94974 0.00004 0.00000 0.00147 0.00146 2.95121 D42 -0.00342 -0.00004 0.00000 0.00313 0.00313 -0.00029 D43 -1.88402 0.00000 0.00000 0.00163 0.00163 -1.88239 D44 1.08252 -0.00001 0.00000 -0.00043 -0.00044 1.08208 D45 -1.08240 -0.00006 0.00000 0.00004 0.00004 -1.08236 D46 -2.96300 -0.00002 0.00000 -0.00146 -0.00146 -2.96446 D47 0.00354 -0.00004 0.00000 -0.00353 -0.00353 0.00001 D48 1.88175 -0.00004 0.00000 0.00111 0.00111 1.88286 D49 0.00114 0.00000 0.00000 -0.00039 -0.00039 0.00076 D50 2.96768 -0.00001 0.00000 -0.00245 -0.00246 2.96523 D51 0.44592 0.00004 0.00000 0.00111 0.00111 0.44703 D52 2.09234 0.00003 0.00000 0.00136 0.00135 2.09369 D53 -1.46129 0.00002 0.00000 0.00067 0.00067 -1.46062 D54 -1.04601 0.00003 0.00000 0.00321 0.00321 -1.04280 D55 0.60041 0.00002 0.00000 0.00346 0.00346 0.60387 D56 -2.95322 0.00000 0.00000 0.00277 0.00278 -2.95044 D57 1.91837 0.00001 0.00000 0.00112 0.00112 1.91949 D58 -2.71840 0.00000 0.00000 0.00137 0.00137 -2.71703 D59 0.01116 -0.00001 0.00000 0.00068 0.00068 0.01184 D60 -0.39375 0.00000 0.00000 0.00124 0.00124 -0.39251 D61 -2.14078 -0.00004 0.00000 -0.00082 -0.00082 -2.14160 D62 1.39280 -0.00003 0.00000 -0.00042 -0.00042 1.39239 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009655 0.001800 NO RMS Displacement 0.002294 0.001200 NO Predicted change in Energy=-3.081542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671662 -0.958685 0.600414 2 1 0 -0.863456 -1.677545 0.398007 3 1 0 -2.538574 -1.366172 1.141167 4 6 0 -1.394655 0.394948 0.655951 5 1 0 -2.040851 1.065604 1.240631 6 1 0 -0.365815 0.752083 0.499022 7 6 0 -2.568072 -1.436982 -1.260748 8 1 0 -1.602195 -1.239264 -1.749997 9 1 0 -2.806916 -2.501004 -1.125673 10 6 0 -3.580551 -0.496844 -1.269621 11 1 0 -4.626810 -0.821928 -1.151925 12 6 0 -3.299583 0.870730 -1.212557 13 1 0 -4.135251 1.570615 -1.051352 14 6 0 -1.999298 1.332702 -1.145201 15 1 0 -1.180525 0.812299 -1.664883 16 1 0 -1.802695 2.390362 -0.920857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100421 0.000000 3 H 1.099997 1.858832 0.000000 4 C 1.382801 2.154979 2.155349 0.000000 5 H 2.154976 3.101796 2.484181 1.099636 0.000000 6 H 2.154587 2.482124 3.101650 1.100311 1.858501 7 C 2.120434 2.390618 2.403139 2.899416 3.577401 8 H 2.368118 2.313384 3.041667 2.915871 3.801143 9 H 2.578164 2.603214 2.549199 3.681740 4.348212 10 C 2.711859 3.399653 2.766468 3.046516 3.333659 11 H 3.438356 4.158991 3.148841 3.898209 3.996784 12 C 3.046924 3.875866 3.335098 2.710432 2.764148 13 H 3.898071 4.832786 3.997653 3.436268 3.145590 14 C 2.899133 3.568363 3.578019 2.118755 2.401096 15 H 2.917048 3.248903 3.803149 2.367763 3.040779 16 H 3.680699 4.378292 4.347989 2.575751 2.546318 6 7 8 9 10 6 H 0.000000 7 C 3.569136 0.000000 8 H 3.248413 1.100626 0.000000 9 H 4.379633 1.098833 1.852869 0.000000 10 C 3.875880 1.381684 2.166989 2.153112 0.000000 11 H 4.833138 2.151403 3.111295 2.476288 1.101903 12 C 3.398614 2.421356 2.760804 3.408645 1.397304 13 H 4.157199 3.397872 3.847063 4.283466 2.151678 14 C 2.389321 2.829843 2.671793 3.917900 2.421380 15 H 2.312978 2.673552 2.096177 3.730131 2.762283 16 H 2.600892 3.917894 3.728519 4.997587 3.408572 11 12 13 14 15 11 H 0.000000 12 C 2.151813 0.000000 13 H 2.444587 1.101892 0.000000 14 C 3.397985 1.381556 2.151210 0.000000 15 H 3.848468 2.167584 3.111570 1.100581 0.000000 16 H 4.283436 2.152915 2.475850 1.098921 1.852283 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 1.455285 0.693954 -0.252101 2 1 0 1.997648 1.244515 0.531258 3 1 0 1.299702 1.244581 -1.191568 4 6 0 1.456834 -0.688846 -0.252050 5 1 0 1.302329 -1.239598 -1.191199 6 1 0 2.001666 -1.237606 0.530704 7 6 0 -0.386844 1.414449 0.511894 8 1 0 -0.090884 1.047431 1.506420 9 1 0 -0.277862 2.498565 0.369596 10 6 0 -1.256356 0.696316 -0.286408 11 1 0 -1.846146 1.218718 -1.056756 12 6 0 -1.253355 -0.700984 -0.286273 13 1 0 -1.840368 -1.225863 -1.057041 14 6 0 -0.380958 -1.415388 0.512006 15 1 0 -0.086600 -1.048742 1.507095 16 1 0 -0.267117 -2.499010 0.369075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752344 3.8592200 2.4536905 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1996608069 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000035 -0.000045 -0.003475 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655595258 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024960 -0.000035746 0.000179713 2 1 -0.000114270 0.000074245 0.000089222 3 1 0.000215609 0.000125387 -0.000159364 4 6 0.000127053 -0.000218478 0.000217239 5 1 0.000018233 -0.000041944 0.000033698 6 1 -0.000030029 0.000020596 0.000065220 7 6 -0.000103559 0.000142809 -0.000127594 8 1 0.000110515 -0.000068317 -0.000051720 9 1 0.000019993 0.000006940 0.000008424 10 6 -0.000153702 -0.000416935 -0.000033553 11 1 0.000003960 0.000012939 0.000026647 12 6 -0.000155922 0.000329669 -0.000000829 13 1 -0.000016990 0.000005615 0.000002066 14 6 0.000046906 0.000135191 -0.000124731 15 1 0.000078471 -0.000078564 -0.000095061 16 1 -0.000021309 0.000006592 -0.000029379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416935 RMS 0.000123089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293532 RMS 0.000058454 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04345 0.00337 0.00663 0.00889 0.01185 Eigenvalues --- 0.01463 0.01621 0.01651 0.01707 0.01934 Eigenvalues --- 0.02310 0.02346 0.02503 0.02741 0.02857 Eigenvalues --- 0.03394 0.04264 0.04393 0.04657 0.05094 Eigenvalues --- 0.06401 0.07766 0.08361 0.08610 0.09159 Eigenvalues --- 0.09837 0.10874 0.11456 0.27204 0.29190 Eigenvalues --- 0.29942 0.31159 0.32790 0.34230 0.35490 Eigenvalues --- 0.35627 0.36672 0.37129 0.41818 0.61878 Eigenvalues --- 0.71157 0.77956 Eigenvectors required to have negative eigenvalues: R8 D55 D9 D61 D38 1 0.46370 -0.24428 0.21411 0.21150 0.19317 D58 D35 D52 D19 D36 1 -0.18652 -0.17884 -0.17849 0.17382 0.17109 RFO step: Lambda0=9.790170771D-07 Lambda=-2.37887163D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059745 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07949 -0.00015 0.00000 -0.00050 -0.00050 2.07899 R2 2.07869 -0.00025 0.00000 -0.00075 -0.00075 2.07794 R3 2.61312 -0.00013 0.00000 0.00018 0.00018 2.61329 R4 4.37166 0.00009 0.00000 0.00248 0.00248 4.37414 R5 5.22787 0.00002 0.00000 -0.00124 -0.00124 5.22662 R6 2.07801 -0.00002 0.00000 -0.00004 -0.00004 2.07797 R7 2.07929 -0.00003 0.00000 -0.00010 -0.00010 2.07919 R8 4.00387 0.00015 0.00000 -0.00162 -0.00163 4.00224 R9 5.22348 0.00011 0.00000 0.00085 0.00085 5.22434 R10 4.37089 0.00010 0.00000 0.00388 0.00388 4.37478 R11 2.07988 0.00008 0.00000 0.00023 0.00023 2.08012 R12 2.07649 -0.00001 0.00000 0.00006 0.00006 2.07656 R13 2.61100 -0.00002 0.00000 0.00038 0.00038 2.61138 R14 2.08230 0.00000 0.00000 -0.00011 -0.00011 2.08218 R15 2.64052 0.00029 0.00000 0.00038 0.00038 2.64090 R16 2.08227 0.00002 0.00000 -0.00009 -0.00009 2.08218 R17 2.61076 0.00015 0.00000 0.00058 0.00058 2.61134 R18 2.07980 0.00012 0.00000 0.00038 0.00038 2.08017 R19 2.07666 0.00000 0.00000 -0.00001 -0.00001 2.07665 A1 2.01225 -0.00003 0.00000 -0.00036 -0.00036 2.01188 A2 2.09409 0.00002 0.00000 0.00048 0.00048 2.09457 A3 2.09527 0.00002 0.00000 -0.00041 -0.00041 2.09486 A4 1.38217 0.00007 0.00000 -0.00042 -0.00042 1.38175 A5 1.32022 0.00010 0.00000 0.00077 0.00077 1.32099 A6 2.09516 -0.00001 0.00000 -0.00068 -0.00068 2.09447 A7 2.09360 0.00001 0.00000 0.00052 0.00052 2.09413 A8 1.91979 0.00002 0.00000 -0.00061 -0.00061 1.91918 A9 2.01236 0.00001 0.00000 -0.00046 -0.00046 2.01190 A10 1.58516 -0.00002 0.00000 0.00094 0.00094 1.58610 A11 1.57274 -0.00001 0.00000 0.00113 0.00113 1.57387 A12 1.32092 0.00006 0.00000 -0.00014 -0.00014 1.32077 A13 1.38221 0.00004 0.00000 -0.00146 -0.00146 1.38075 A14 2.00352 -0.00009 0.00000 -0.00083 -0.00083 2.00269 A15 2.11529 0.00016 0.00000 0.00114 0.00114 2.11643 A16 2.09484 -0.00005 0.00000 -0.00045 -0.00045 2.09439 A17 1.40348 -0.00001 0.00000 -0.00073 -0.00073 1.40275 A18 1.05249 0.00002 0.00000 0.00009 0.00009 1.05258 A19 1.74349 0.00003 0.00000 -0.00019 -0.00019 1.74330 A20 1.76831 -0.00008 0.00000 -0.00035 -0.00035 1.76795 A21 2.08789 0.00004 0.00000 0.00035 0.00035 2.08823 A22 2.11571 -0.00007 0.00000 -0.00070 -0.00070 2.11500 A23 2.06611 0.00002 0.00000 0.00030 0.00030 2.06640 A24 1.76890 -0.00004 0.00000 -0.00013 -0.00013 1.76877 A25 1.74237 0.00002 0.00000 0.00020 0.00020 1.74257 A26 1.05246 0.00000 0.00000 -0.00019 -0.00019 1.05228 A27 2.06591 0.00004 0.00000 0.00035 0.00035 2.06626 A28 2.11591 -0.00007 0.00000 -0.00072 -0.00072 2.11519 A29 2.08778 0.00003 0.00000 0.00037 0.00037 2.08814 A30 1.73355 -0.00001 0.00000 0.00075 0.00075 1.73430 A31 1.55062 -0.00002 0.00000 0.00096 0.00096 1.55158 A32 1.77356 0.00001 0.00000 0.00066 0.00066 1.77422 A33 2.11654 0.00004 0.00000 -0.00026 -0.00026 2.11628 A34 2.09459 -0.00004 0.00000 -0.00083 -0.00083 2.09376 A35 2.00247 0.00000 0.00000 0.00017 0.00017 2.00264 A36 1.40260 -0.00001 0.00000 -0.00150 -0.00150 1.40110 D1 1.98212 -0.00001 0.00000 0.00004 0.00004 1.98216 D2 -1.58197 0.00000 0.00000 -0.00079 -0.00079 -1.58276 D3 -2.08075 0.00005 0.00000 -0.00055 -0.00055 -2.08131 D4 1.48364 0.00004 0.00000 0.00005 0.00005 1.48369 D5 -2.69919 0.00000 0.00000 0.00146 0.00146 -2.69773 D6 -0.00145 0.00001 0.00000 -0.00024 -0.00024 -0.00169 D7 1.78305 0.00002 0.00000 0.00104 0.00104 1.78409 D8 -0.00021 0.00000 0.00000 0.00061 0.00061 0.00040 D9 2.69753 0.00001 0.00000 -0.00108 -0.00108 2.69644 D10 -1.80115 0.00002 0.00000 0.00019 0.00019 -1.80096 D11 -0.84870 0.00001 0.00000 0.00033 0.00033 -0.84837 D12 1.01342 -0.00004 0.00000 -0.00075 -0.00075 1.01267 D13 3.08283 -0.00001 0.00000 -0.00025 -0.00025 3.08258 D14 -1.07454 0.00000 0.00000 -0.00011 -0.00011 -1.07465 D15 -1.48476 0.00000 0.00000 0.00005 0.00005 -1.48471 D16 2.08097 -0.00002 0.00000 0.00143 0.00143 2.08240 D17 0.50124 0.00000 0.00000 -0.00026 -0.00026 0.50098 D18 1.58367 0.00001 0.00000 -0.00026 -0.00026 1.58341 D19 -1.98165 0.00002 0.00000 -0.00195 -0.00195 -1.98360 D20 -0.39405 -0.00001 0.00000 -0.00038 -0.00038 -0.39443 D21 0.90437 0.00003 0.00000 0.00079 0.00079 0.90516 D22 -1.21655 -0.00001 0.00000 0.00082 0.00082 -1.21573 D23 3.05900 -0.00001 0.00000 0.00039 0.00039 3.05938 D24 -1.23456 0.00005 0.00000 0.00127 0.00127 -1.23328 D25 2.92771 0.00001 0.00000 0.00130 0.00130 2.92901 D26 0.92007 0.00001 0.00000 0.00087 0.00087 0.92094 D27 3.03619 0.00004 0.00000 0.00171 0.00171 3.03789 D28 0.91527 0.00001 0.00000 0.00174 0.00174 0.91700 D29 -1.09237 0.00001 0.00000 0.00130 0.00130 -1.09107 D30 1.07518 -0.00004 0.00000 0.00087 0.00087 1.07605 D31 -3.08260 0.00000 0.00000 0.00128 0.00128 -3.08132 D32 -1.01269 0.00002 0.00000 0.00161 0.00161 -1.01108 D33 0.84760 0.00002 0.00000 0.00067 0.00067 0.84827 D34 -1.39297 0.00002 0.00000 -0.00007 -0.00007 -1.39304 D35 2.14078 -0.00003 0.00000 0.00044 0.00044 2.14123 D36 -2.09188 0.00006 0.00000 -0.00089 -0.00089 -2.09276 D37 2.71743 0.00004 0.00000 -0.00048 -0.00048 2.71695 D38 -0.60270 0.00001 0.00000 -0.00085 -0.00085 -0.60356 D39 1.46203 0.00001 0.00000 -0.00029 -0.00029 1.46175 D40 -0.01184 -0.00001 0.00000 0.00012 0.00012 -0.01172 D41 2.95121 -0.00003 0.00000 -0.00026 -0.00026 2.95095 D42 -0.00029 -0.00001 0.00000 -0.00027 -0.00027 -0.00056 D43 -1.88239 -0.00002 0.00000 -0.00056 -0.00056 -1.88295 D44 1.08208 -0.00003 0.00000 -0.00050 -0.00050 1.08158 D45 -1.08236 0.00001 0.00000 -0.00025 -0.00025 -1.08261 D46 -2.96446 0.00000 0.00000 -0.00054 -0.00054 -2.96500 D47 0.00001 -0.00001 0.00000 -0.00048 -0.00048 -0.00047 D48 1.88286 -0.00001 0.00000 -0.00061 -0.00061 1.88224 D49 0.00076 -0.00002 0.00000 -0.00090 -0.00090 -0.00015 D50 2.96523 -0.00003 0.00000 -0.00084 -0.00084 2.96438 D51 0.44703 -0.00002 0.00000 -0.00026 -0.00026 0.44677 D52 2.09369 -0.00004 0.00000 0.00130 0.00130 2.09499 D53 -1.46062 -0.00002 0.00000 -0.00125 -0.00125 -1.46186 D54 -1.04280 -0.00001 0.00000 -0.00040 -0.00041 -1.04320 D55 0.60387 -0.00003 0.00000 0.00115 0.00115 0.60502 D56 -2.95044 -0.00001 0.00000 -0.00140 -0.00140 -2.95184 D57 1.91949 -0.00002 0.00000 -0.00034 -0.00035 1.91914 D58 -2.71703 -0.00003 0.00000 0.00121 0.00121 -2.71582 D59 0.01184 -0.00001 0.00000 -0.00134 -0.00134 0.01051 D60 -0.39251 0.00001 0.00000 -0.00027 -0.00027 -0.39278 D61 -2.14160 0.00003 0.00000 -0.00172 -0.00172 -2.14332 D62 1.39239 0.00001 0.00000 0.00092 0.00092 1.39331 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002863 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-7.000516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671503 -0.958493 0.600023 2 1 0 -0.863633 -1.677597 0.398589 3 1 0 -2.538381 -1.365533 1.140357 4 6 0 -1.394487 0.395218 0.655956 5 1 0 -2.040953 1.065063 1.241230 6 1 0 -0.365639 0.752830 0.500538 7 6 0 -2.567866 -1.436475 -1.261116 8 1 0 -1.602011 -1.239496 -1.750988 9 1 0 -2.806461 -2.500563 -1.125849 10 6 0 -3.581093 -0.496847 -1.269591 11 1 0 -4.627143 -0.822201 -1.151334 12 6 0 -3.299980 0.870897 -1.212373 13 1 0 -4.135339 1.571114 -1.051344 14 6 0 -1.999046 1.331924 -1.144758 15 1 0 -1.180818 0.811240 -1.665438 16 1 0 -1.802558 2.389837 -0.921522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100156 0.000000 3 H 1.099600 1.858060 0.000000 4 C 1.382896 2.155136 2.154851 0.000000 5 H 2.154627 3.101340 2.483024 1.099616 0.000000 6 H 2.154949 2.483016 3.101232 1.100259 1.858168 7 C 2.120323 2.391060 2.402701 2.899497 3.577299 8 H 2.368764 2.314695 3.041800 2.916974 3.802240 9 H 2.577740 2.603030 2.548695 3.681582 4.347729 10 C 2.712030 3.400233 2.765811 3.047090 3.334039 11 H 3.438261 4.159084 3.148013 3.898522 3.996813 12 C 3.046864 3.876314 3.334215 2.710687 2.764600 13 H 3.898258 4.833270 3.997215 3.436550 3.146178 14 C 2.897854 3.567674 3.576158 2.117895 2.401231 15 H 2.916340 3.248865 3.801816 2.368037 3.041871 16 H 3.680161 4.378161 4.346905 2.575551 2.547421 6 7 8 9 10 6 H 0.000000 7 C 3.570194 0.000000 8 H 3.250745 1.100750 0.000000 9 H 4.380332 1.098866 1.852509 0.000000 10 C 3.877395 1.381883 2.167957 2.153042 0.000000 11 H 4.834234 2.151746 3.112097 2.476375 1.101845 12 C 3.399758 2.421226 2.761696 3.408488 1.397506 13 H 4.157952 3.398025 3.847958 4.283693 2.152042 14 C 2.389637 2.828627 2.671582 3.916661 2.421335 15 H 2.315033 2.672003 2.095290 3.728526 2.762084 16 H 2.601304 3.916846 3.728309 4.996557 3.408413 11 12 13 14 15 11 H 0.000000 12 C 2.152132 0.000000 13 H 2.445369 1.101844 0.000000 14 C 3.398117 1.381863 2.151671 0.000000 15 H 3.848323 2.167873 3.111867 1.100780 0.000000 16 H 4.283490 2.152682 2.475687 1.098918 1.852550 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 1.452851 0.698363 -0.252143 2 1 0 1.994089 1.251083 0.530101 3 1 0 1.294995 1.247865 -1.191424 4 6 0 1.459075 -0.684518 -0.252086 5 1 0 1.306513 -1.235132 -1.191610 6 1 0 2.006780 -1.231900 0.529554 7 6 0 -0.391426 1.412827 0.512027 8 1 0 -0.094441 1.047716 1.507086 9 1 0 -0.285607 2.497263 0.369521 10 6 0 -1.258952 0.692393 -0.286707 11 1 0 -1.849964 1.212952 -1.057281 12 6 0 -1.251318 -0.705092 -0.286308 13 1 0 -1.836764 -1.232381 -1.056554 14 6 0 -0.375712 -1.415756 0.512328 15 1 0 -0.083367 -1.047544 1.507653 16 1 0 -0.259342 -2.499224 0.370287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764030 3.8585359 2.4540528 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1999224548 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000086 -0.000056 -0.001606 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654901776 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062747 -0.000044625 -0.000086647 2 1 0.000043164 -0.000001721 0.000022308 3 1 -0.000014368 0.000015211 0.000005159 4 6 0.000045070 0.000004708 0.000036719 5 1 -0.000011217 0.000008090 0.000043965 6 1 0.000005544 -0.000011419 0.000020287 7 6 -0.000035492 0.000058325 0.000057817 8 1 -0.000019278 0.000012115 -0.000018196 9 1 0.000003266 -0.000002119 0.000004562 10 6 0.000100759 0.000000680 -0.000003490 11 1 0.000006886 0.000002336 -0.000000627 12 6 -0.000103504 -0.000097875 -0.000007708 13 1 -0.000000594 0.000002000 0.000000736 14 6 0.000015076 0.000063943 -0.000076453 15 1 -0.000011584 -0.000008251 -0.000011310 16 1 0.000039019 -0.000001398 0.000012878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103504 RMS 0.000039267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067989 RMS 0.000015193 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04399 0.00330 0.00633 0.00915 0.01166 Eigenvalues --- 0.01447 0.01627 0.01653 0.01711 0.01925 Eigenvalues --- 0.02308 0.02348 0.02403 0.02643 0.02857 Eigenvalues --- 0.03362 0.04290 0.04401 0.04599 0.05078 Eigenvalues --- 0.06411 0.07780 0.08383 0.08665 0.09155 Eigenvalues --- 0.09820 0.10877 0.11739 0.27190 0.29212 Eigenvalues --- 0.29997 0.31167 0.32789 0.34262 0.35490 Eigenvalues --- 0.35629 0.36672 0.37133 0.41939 0.61864 Eigenvalues --- 0.71175 0.77964 Eigenvectors required to have negative eigenvalues: R8 D55 D9 D61 D38 1 0.45213 -0.24181 0.21232 0.20674 0.19304 D58 D35 D36 D19 D52 1 -0.18891 -0.18387 0.17816 0.17791 -0.17394 RFO step: Lambda0=3.932069042D-09 Lambda=-3.71302783D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034944 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07899 0.00001 0.00000 0.00006 0.00006 2.07905 R2 2.07794 0.00000 0.00000 0.00017 0.00017 2.07811 R3 2.61329 0.00001 0.00000 -0.00001 -0.00001 2.61329 R4 4.37414 0.00000 0.00000 0.00194 0.00194 4.37608 R5 5.22662 -0.00003 0.00000 -0.00107 -0.00107 5.22556 R6 2.07797 0.00003 0.00000 0.00007 0.00007 2.07805 R7 2.07919 0.00000 0.00000 -0.00008 -0.00008 2.07910 R8 4.00224 0.00002 0.00000 0.00101 0.00101 4.00325 R9 5.22434 0.00003 0.00000 0.00035 0.00035 5.22469 R10 4.37478 0.00002 0.00000 0.00217 0.00217 4.37695 R11 2.08012 0.00000 0.00000 -0.00008 -0.00008 2.08003 R12 2.07656 0.00000 0.00000 -0.00001 -0.00001 2.07655 R13 2.61138 -0.00007 0.00000 -0.00009 -0.00009 2.61129 R14 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08219 R15 2.64090 -0.00005 0.00000 -0.00002 -0.00002 2.64088 R16 2.08218 0.00000 0.00000 -0.00002 -0.00002 2.08216 R17 2.61134 0.00006 0.00000 0.00008 0.00008 2.61142 R18 2.08017 0.00000 0.00000 0.00002 0.00002 2.08019 R19 2.07665 0.00001 0.00000 -0.00003 -0.00003 2.07663 A1 2.01188 0.00002 0.00000 0.00025 0.00025 2.01214 A2 2.09457 -0.00003 0.00000 -0.00021 -0.00021 2.09436 A3 2.09486 0.00000 0.00000 -0.00033 -0.00033 2.09453 A4 1.38175 -0.00003 0.00000 -0.00079 -0.00079 1.38096 A5 1.32099 -0.00001 0.00000 0.00022 0.00022 1.32121 A6 2.09447 0.00000 0.00000 -0.00005 -0.00005 2.09443 A7 2.09413 0.00000 0.00000 0.00008 0.00008 2.09421 A8 1.91918 -0.00001 0.00000 -0.00027 -0.00027 1.91891 A9 2.01190 0.00001 0.00000 -0.00009 -0.00009 2.01181 A10 1.58610 0.00001 0.00000 0.00006 0.00006 1.58616 A11 1.57387 0.00000 0.00000 0.00033 0.00033 1.57420 A12 1.32077 -0.00001 0.00000 0.00007 0.00007 1.32084 A13 1.38075 0.00000 0.00000 -0.00041 -0.00041 1.38033 A14 2.00269 0.00001 0.00000 0.00015 0.00014 2.00283 A15 2.11643 -0.00002 0.00000 -0.00035 -0.00035 2.11608 A16 2.09439 0.00001 0.00000 0.00015 0.00015 2.09453 A17 1.40275 0.00000 0.00000 -0.00054 -0.00054 1.40221 A18 1.05258 -0.00001 0.00000 0.00015 0.00015 1.05273 A19 1.74330 -0.00001 0.00000 -0.00039 -0.00039 1.74291 A20 1.76795 0.00002 0.00000 0.00005 0.00005 1.76800 A21 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A22 2.11500 0.00001 0.00000 0.00005 0.00005 2.11506 A23 2.06640 -0.00001 0.00000 -0.00006 -0.00006 2.06634 A24 1.76877 -0.00001 0.00000 -0.00013 -0.00013 1.76864 A25 1.74257 0.00000 0.00000 -0.00013 -0.00013 1.74244 A26 1.05228 0.00001 0.00000 0.00028 0.00028 1.05256 A27 2.06626 0.00000 0.00000 0.00016 0.00016 2.06642 A28 2.11519 -0.00001 0.00000 -0.00028 -0.00028 2.11491 A29 2.08814 0.00000 0.00000 0.00014 0.00014 2.08828 A30 1.73430 -0.00002 0.00000 -0.00022 -0.00022 1.73408 A31 1.55158 0.00000 0.00000 0.00010 0.00010 1.55168 A32 1.77422 -0.00001 0.00000 -0.00049 -0.00049 1.77373 A33 2.11628 -0.00001 0.00000 -0.00028 -0.00028 2.11600 A34 2.09376 0.00002 0.00000 0.00069 0.00069 2.09444 A35 2.00264 -0.00001 0.00000 -0.00020 -0.00020 2.00244 A36 1.40110 0.00000 0.00000 -0.00024 -0.00024 1.40086 D1 1.98216 0.00001 0.00000 0.00039 0.00039 1.98255 D2 -1.58276 0.00000 0.00000 -0.00040 -0.00040 -1.58316 D3 -2.08131 -0.00002 0.00000 -0.00066 -0.00066 -2.08197 D4 1.48369 0.00001 0.00000 0.00009 0.00009 1.48379 D5 -2.69773 0.00000 0.00000 0.00083 0.00083 -2.69690 D6 -0.00169 0.00001 0.00000 0.00068 0.00068 -0.00101 D7 1.78409 0.00000 0.00000 0.00096 0.00096 1.78505 D8 0.00040 -0.00001 0.00000 0.00015 0.00015 0.00056 D9 2.69644 0.00000 0.00000 0.00000 0.00001 2.69645 D10 -1.80096 -0.00001 0.00000 0.00028 0.00028 -1.80068 D11 -0.84837 0.00001 0.00000 -0.00016 -0.00016 -0.84853 D12 1.01267 -0.00001 0.00000 -0.00055 -0.00055 1.01212 D13 3.08258 0.00000 0.00000 -0.00039 -0.00039 3.08219 D14 -1.07465 -0.00001 0.00000 -0.00058 -0.00058 -1.07523 D15 -1.48471 0.00002 0.00000 0.00024 0.00024 -1.48447 D16 2.08240 0.00001 0.00000 0.00034 0.00034 2.08274 D17 0.50098 0.00001 0.00000 -0.00005 -0.00005 0.50093 D18 1.58341 -0.00001 0.00000 -0.00010 -0.00010 1.58331 D19 -1.98360 0.00000 0.00000 -0.00024 -0.00024 -1.98384 D20 -0.39443 0.00000 0.00000 -0.00002 -0.00002 -0.39445 D21 0.90516 0.00000 0.00000 0.00013 0.00013 0.90529 D22 -1.21573 0.00001 0.00000 0.00041 0.00041 -1.21532 D23 3.05938 0.00002 0.00000 0.00063 0.00063 3.06001 D24 -1.23328 0.00000 0.00000 0.00022 0.00022 -1.23306 D25 2.92901 0.00001 0.00000 0.00050 0.00051 2.92951 D26 0.92094 0.00002 0.00000 0.00072 0.00072 0.92166 D27 3.03789 -0.00001 0.00000 0.00031 0.00031 3.03820 D28 0.91700 0.00000 0.00000 0.00059 0.00059 0.91759 D29 -1.09107 0.00001 0.00000 0.00080 0.00080 -1.09027 D30 1.07605 -0.00001 0.00000 -0.00022 -0.00022 1.07583 D31 -3.08132 0.00000 0.00000 -0.00014 -0.00014 -3.08146 D32 -1.01108 0.00000 0.00000 0.00006 0.00006 -1.01102 D33 0.84827 0.00000 0.00000 0.00037 0.00037 0.84864 D34 -1.39304 0.00002 0.00000 0.00027 0.00027 -1.39278 D35 2.14123 0.00003 0.00000 0.00039 0.00039 2.14161 D36 -2.09276 -0.00002 0.00000 -0.00047 -0.00047 -2.09323 D37 2.71695 0.00000 0.00000 -0.00007 -0.00007 2.71689 D38 -0.60356 -0.00001 0.00000 -0.00034 -0.00034 -0.60390 D39 1.46175 -0.00001 0.00000 -0.00033 -0.00033 1.46142 D40 -0.01172 0.00001 0.00000 0.00007 0.00007 -0.01165 D41 2.95095 0.00001 0.00000 -0.00020 -0.00020 2.95075 D42 -0.00056 0.00000 0.00000 0.00035 0.00035 -0.00022 D43 -1.88295 0.00001 0.00000 0.00052 0.00052 -1.88244 D44 1.08158 0.00001 0.00000 0.00063 0.00063 1.08221 D45 -1.08261 0.00001 0.00000 0.00015 0.00015 -1.08246 D46 -2.96500 0.00001 0.00000 0.00032 0.00032 -2.96468 D47 -0.00047 0.00001 0.00000 0.00043 0.00043 -0.00003 D48 1.88224 0.00000 0.00000 -0.00012 -0.00012 1.88212 D49 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 D50 2.96438 0.00001 0.00000 0.00017 0.00017 2.96455 D51 0.44677 0.00000 0.00000 -0.00013 -0.00013 0.44664 D52 2.09499 -0.00001 0.00000 -0.00021 -0.00021 2.09478 D53 -1.46186 0.00001 0.00000 0.00035 0.00035 -1.46151 D54 -1.04320 0.00000 0.00000 -0.00032 -0.00032 -1.04352 D55 0.60502 -0.00001 0.00000 -0.00040 -0.00040 0.60461 D56 -2.95184 0.00001 0.00000 0.00016 0.00016 -2.95168 D57 1.91914 0.00001 0.00000 -0.00020 -0.00020 1.91894 D58 -2.71582 0.00000 0.00000 -0.00028 -0.00028 -2.71611 D59 0.01051 0.00001 0.00000 0.00028 0.00028 0.01079 D60 -0.39278 0.00000 0.00000 0.00002 0.00002 -0.39276 D61 -2.14332 0.00002 0.00000 0.00025 0.00025 -2.14307 D62 1.39331 0.00000 0.00000 -0.00049 -0.00049 1.39282 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.836897D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(2,8) 2.3147 -DE/DX = 0.0 ! ! R5 R(3,10) 2.7658 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,6) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,14) 2.1179 -DE/DX = 0.0 ! ! R9 R(5,12) 2.7646 -DE/DX = 0.0 ! ! R10 R(6,15) 2.315 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3819 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3975 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3819 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2725 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0101 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0268 -DE/DX = 0.0 ! ! A4 A(1,2,8) 79.1683 -DE/DX = 0.0 ! ! A5 A(1,3,10) 75.687 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.0045 -DE/DX = 0.0 ! ! A7 A(1,4,6) 119.9846 -DE/DX = 0.0 ! ! A8 A(1,4,14) 109.9609 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.2732 -DE/DX = 0.0 ! ! A10 A(5,4,14) 90.8768 -DE/DX = 0.0 ! ! A11 A(6,4,14) 90.176 -DE/DX = 0.0 ! ! A12 A(4,5,12) 75.6748 -DE/DX = 0.0 ! ! A13 A(4,6,15) 79.1109 -DE/DX = 0.0 ! ! A14 A(8,7,9) 114.7455 -DE/DX = 0.0 ! ! A15 A(8,7,10) 121.2624 -DE/DX = 0.0 ! ! A16 A(9,7,10) 119.9995 -DE/DX = 0.0 ! ! A17 A(2,8,7) 80.3718 -DE/DX = 0.0 ! ! A18 A(3,10,7) 60.3084 -DE/DX = 0.0 ! ! A19 A(3,10,11) 99.8839 -DE/DX = 0.0 ! ! A20 A(3,10,12) 101.2962 -DE/DX = 0.0 ! ! A21 A(7,10,11) 119.647 -DE/DX = 0.0 ! ! A22 A(7,10,12) 121.1808 -DE/DX = 0.0 ! ! A23 A(11,10,12) 118.3962 -DE/DX = 0.0 ! ! A24 A(5,12,10) 101.343 -DE/DX = 0.0 ! ! A25 A(5,12,13) 99.8419 -DE/DX = 0.0 ! ! A26 A(5,12,14) 60.2909 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3881 -DE/DX = 0.0 ! ! A28 A(10,12,14) 121.1914 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.6418 -DE/DX = 0.0 ! ! A30 A(4,14,12) 99.3683 -DE/DX = 0.0 ! ! A31 A(4,14,15) 88.8989 -DE/DX = 0.0 ! ! A32 A(4,14,16) 101.6551 -DE/DX = 0.0 ! ! A33 A(12,14,15) 121.2537 -DE/DX = 0.0 ! ! A34 A(12,14,16) 119.9634 -DE/DX = 0.0 ! ! A35 A(15,14,16) 114.7429 -DE/DX = 0.0 ! ! A36 A(6,15,14) 80.2773 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 113.5695 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -90.6856 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -119.2501 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) 85.0093 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -154.5686 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -0.097 -DE/DX = 0.0 ! ! D7 D(2,1,4,14) 102.2208 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 0.0231 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 154.4947 -DE/DX = 0.0 ! ! D10 D(3,1,4,14) -103.1874 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -48.6078 -DE/DX = 0.0 ! ! D12 D(1,3,10,7) 58.022 -DE/DX = 0.0 ! ! D13 D(1,3,10,11) 176.619 -DE/DX = 0.0 ! ! D14 D(1,3,10,12) -61.5731 -DE/DX = 0.0 ! ! D15 D(1,4,5,12) -85.0676 -DE/DX = 0.0 ! ! D16 D(6,4,5,12) 119.3127 -DE/DX = 0.0 ! ! D17 D(14,4,5,12) 28.704 -DE/DX = 0.0 ! ! D18 D(1,4,6,15) 90.7228 -DE/DX = 0.0 ! ! D19 D(5,4,6,15) -113.6522 -DE/DX = 0.0 ! ! D20 D(14,4,6,15) -22.5995 -DE/DX = 0.0 ! ! D21 D(1,4,14,12) 51.8618 -DE/DX = 0.0 ! ! D22 D(1,4,14,15) -69.6563 -DE/DX = 0.0 ! ! D23 D(1,4,14,16) 175.2896 -DE/DX = 0.0 ! ! D24 D(5,4,14,12) -70.662 -DE/DX = 0.0 ! ! D25 D(5,4,14,15) 167.8198 -DE/DX = 0.0 ! ! D26 D(5,4,14,16) 52.7658 -DE/DX = 0.0 ! ! D27 D(6,4,14,12) 174.0585 -DE/DX = 0.0 ! ! D28 D(6,4,14,15) 52.5403 -DE/DX = 0.0 ! ! D29 D(6,4,14,16) -62.5137 -DE/DX = 0.0 ! ! D30 D(4,5,12,10) 61.6531 -DE/DX = 0.0 ! ! D31 D(4,5,12,13) -176.5468 -DE/DX = 0.0 ! ! D32 D(4,5,12,14) -57.9305 -DE/DX = 0.0 ! ! D33 D(4,6,15,14) 48.6022 -DE/DX = 0.0 ! ! D34 D(9,7,8,2) -79.8154 -DE/DX = 0.0 ! ! D35 D(10,7,8,2) 122.6832 -DE/DX = 0.0 ! ! D36 D(8,7,10,3) -119.9066 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 155.67 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -34.5814 -DE/DX = 0.0 ! ! D39 D(9,7,10,3) 83.7519 -DE/DX = 0.0 ! ! D40 D(9,7,10,11) -0.6715 -DE/DX = 0.0 ! ! D41 D(9,7,10,12) 169.0771 -DE/DX = 0.0 ! ! D42 D(3,10,12,5) -0.0323 -DE/DX = 0.0 ! ! D43 D(3,10,12,13) -107.8853 -DE/DX = 0.0 ! ! D44 D(3,10,12,14) 61.9698 -DE/DX = 0.0 ! ! D45 D(7,10,12,5) -62.0288 -DE/DX = 0.0 ! ! D46 D(7,10,12,13) -169.8818 -DE/DX = 0.0 ! ! D47 D(7,10,12,14) -0.0267 -DE/DX = 0.0 ! ! D48 D(11,10,12,5) 107.8446 -DE/DX = 0.0 ! ! D49 D(11,10,12,13) -0.0084 -DE/DX = 0.0 ! ! D50 D(11,10,12,14) 169.8466 -DE/DX = 0.0 ! ! D51 D(5,12,14,4) 25.5982 -DE/DX = 0.0 ! ! D52 D(5,12,14,15) 120.0341 -DE/DX = 0.0 ! ! D53 D(5,12,14,16) -83.7587 -DE/DX = 0.0 ! ! D54 D(10,12,14,4) -59.771 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) 34.665 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) -169.1278 -DE/DX = 0.0 ! ! D57 D(13,12,14,4) 109.9589 -DE/DX = 0.0 ! ! D58 D(13,12,14,15) -155.6051 -DE/DX = 0.0 ! ! D59 D(13,12,14,16) 0.6021 -DE/DX = 0.0 ! ! D60 D(4,14,15,6) -22.5044 -DE/DX = 0.0 ! ! D61 D(12,14,15,6) -122.8033 -DE/DX = 0.0 ! ! D62 D(16,14,15,6) 79.8305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671503 -0.958493 0.600023 2 1 0 -0.863633 -1.677597 0.398589 3 1 0 -2.538381 -1.365533 1.140357 4 6 0 -1.394487 0.395218 0.655956 5 1 0 -2.040953 1.065063 1.241230 6 1 0 -0.365639 0.752830 0.500538 7 6 0 -2.567866 -1.436475 -1.261116 8 1 0 -1.602011 -1.239496 -1.750988 9 1 0 -2.806461 -2.500563 -1.125849 10 6 0 -3.581093 -0.496847 -1.269591 11 1 0 -4.627143 -0.822201 -1.151334 12 6 0 -3.299980 0.870897 -1.212373 13 1 0 -4.135339 1.571114 -1.051344 14 6 0 -1.999046 1.331924 -1.144758 15 1 0 -1.180818 0.811240 -1.665438 16 1 0 -1.802558 2.389837 -0.921522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100156 0.000000 3 H 1.099600 1.858060 0.000000 4 C 1.382896 2.155136 2.154851 0.000000 5 H 2.154627 3.101340 2.483024 1.099616 0.000000 6 H 2.154949 2.483016 3.101232 1.100259 1.858168 7 C 2.120323 2.391060 2.402701 2.899497 3.577299 8 H 2.368764 2.314695 3.041800 2.916974 3.802240 9 H 2.577740 2.603030 2.548695 3.681582 4.347729 10 C 2.712030 3.400233 2.765811 3.047090 3.334039 11 H 3.438261 4.159084 3.148013 3.898522 3.996813 12 C 3.046864 3.876314 3.334215 2.710687 2.764600 13 H 3.898258 4.833270 3.997215 3.436550 3.146178 14 C 2.897854 3.567674 3.576158 2.117895 2.401231 15 H 2.916340 3.248865 3.801816 2.368037 3.041871 16 H 3.680161 4.378161 4.346905 2.575551 2.547421 6 7 8 9 10 6 H 0.000000 7 C 3.570194 0.000000 8 H 3.250745 1.100750 0.000000 9 H 4.380332 1.098866 1.852509 0.000000 10 C 3.877395 1.381883 2.167957 2.153042 0.000000 11 H 4.834234 2.151746 3.112097 2.476375 1.101845 12 C 3.399758 2.421226 2.761696 3.408488 1.397506 13 H 4.157952 3.398025 3.847958 4.283693 2.152042 14 C 2.389637 2.828627 2.671582 3.916661 2.421335 15 H 2.315033 2.672003 2.095290 3.728526 2.762084 16 H 2.601304 3.916846 3.728309 4.996557 3.408413 11 12 13 14 15 11 H 0.000000 12 C 2.152132 0.000000 13 H 2.445369 1.101844 0.000000 14 C 3.398117 1.381863 2.151671 0.000000 15 H 3.848323 2.167873 3.111867 1.100780 0.000000 16 H 4.283490 2.152682 2.475687 1.098918 1.852550 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 1.452851 0.698363 -0.252143 2 1 0 1.994089 1.251083 0.530101 3 1 0 1.294995 1.247865 -1.191424 4 6 0 1.459075 -0.684518 -0.252086 5 1 0 1.306513 -1.235132 -1.191610 6 1 0 2.006780 -1.231900 0.529554 7 6 0 -0.391426 1.412827 0.512027 8 1 0 -0.094441 1.047716 1.507086 9 1 0 -0.285607 2.497263 0.369521 10 6 0 -1.258952 0.692393 -0.286707 11 1 0 -1.849964 1.212952 -1.057281 12 6 0 -1.251318 -0.705092 -0.286308 13 1 0 -1.836764 -1.232381 -1.056554 14 6 0 -0.375712 -1.415756 0.512328 15 1 0 -0.083367 -1.047544 1.507653 16 1 0 -0.259342 -2.499224 0.370287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764030 3.8585359 2.4540528 ********************************************************************** 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 -- -1.36475 -1.17080 -1.10554 -0.89139 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53127 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45570 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32393 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10688 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36475 -1.17080 -1.10554 -0.89139 -0.80930 1 1 C 1S 0.26389 0.54647 -0.11461 -0.10652 -0.45344 2 1PX -0.04373 0.03410 0.03665 -0.05995 -0.02846 3 1PY -0.05596 -0.14897 -0.06572 0.07542 -0.25415 4 1PZ 0.01065 -0.00397 -0.01181 0.05236 0.00265 5 2 H 1S 0.08755 0.18727 -0.06139 -0.01128 -0.27850 6 3 H 1S 0.09479 0.17761 -0.06518 -0.04168 -0.26527 7 4 C 1S 0.26414 0.54682 0.11257 -0.10571 0.45348 8 1PX -0.04434 0.03270 -0.03634 -0.05931 0.03102 9 1PY 0.05542 0.14908 -0.06674 -0.07643 -0.25376 10 1PZ 0.01068 -0.00396 0.01192 0.05246 -0.00279 11 5 H 1S 0.09491 0.17782 0.06450 -0.04130 0.26526 12 6 H 1S 0.08763 0.18748 0.06067 -0.01086 0.27841 13 7 C 1S 0.35468 -0.07921 -0.49868 0.41054 0.02440 14 1PX -0.04304 0.10207 0.05741 0.04587 -0.15558 15 1PY -0.09012 0.02786 0.00631 0.07488 -0.02271 16 1PZ -0.06095 0.02368 0.06027 0.09364 -0.03718 17 8 H 1S 0.13132 -0.00546 -0.15785 0.22106 -0.03223 18 9 H 1S 0.10322 -0.01392 -0.19634 0.20642 -0.01488 19 10 C 1S 0.45880 -0.28348 -0.30647 -0.28511 0.17842 20 1PX 0.07639 0.01265 -0.08047 0.13815 -0.01523 21 1PY -0.06852 0.05847 -0.18730 0.21739 0.10316 22 1PZ 0.05338 -0.01563 -0.06729 0.15865 0.01323 23 11 H 1S 0.13017 -0.09557 -0.11813 -0.16005 0.10140 24 12 C 1S 0.45898 -0.28253 0.30698 -0.28539 -0.17808 25 1PX 0.07573 0.01360 0.08246 0.14051 0.01386 26 1PY 0.06926 -0.05891 -0.18633 -0.21562 0.10360 27 1PZ 0.05335 -0.01538 0.06735 0.15869 -0.01374 28 13 H 1S 0.13024 -0.09522 0.11833 -0.16019 -0.10109 29 14 C 1S 0.35508 -0.07741 0.49877 0.41025 -0.02503 30 1PX -0.04399 0.10242 -0.05780 0.04679 0.15606 31 1PY 0.08963 -0.02669 0.00562 -0.07437 -0.02109 32 1PZ -0.06103 0.02340 -0.06028 0.09375 0.03679 33 15 H 1S 0.13142 -0.00492 0.15779 0.22101 0.03167 34 16 H 1S 0.10338 -0.01326 0.19639 0.20630 0.01461 6 7 8 9 10 O O O O O Eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53127 -0.51042 1 1 C 1S 0.14455 -0.00993 -0.00282 0.01549 -0.01355 2 1PX 0.03219 -0.01259 0.18867 0.11783 0.11342 3 1PY 0.07695 -0.09280 0.05005 -0.19379 0.54360 4 1PZ -0.04375 0.12889 0.39711 0.23807 0.04139 5 2 H 1S 0.07156 0.01968 0.28822 0.09169 0.27880 6 3 H 1S 0.11425 -0.12004 -0.24028 -0.23112 0.17326 7 4 C 1S -0.14463 -0.00960 -0.00272 0.01550 -0.01367 8 1PX -0.03297 -0.01338 0.18936 0.11605 0.11843 9 1PY 0.07641 0.09256 -0.04837 0.19486 -0.54254 10 1PZ 0.04436 0.12890 0.39714 0.23786 0.04092 11 5 H 1S -0.11454 -0.11988 -0.24030 -0.23096 0.17350 12 6 H 1S -0.07129 0.01984 0.28838 0.09164 0.27846 13 7 C 1S -0.25529 -0.04409 -0.00166 -0.00676 -0.02766 14 1PX -0.14172 0.01884 0.09277 -0.23134 -0.00188 15 1PY -0.11964 -0.32559 0.10650 -0.06307 -0.05069 16 1PZ -0.23356 0.15536 0.18236 -0.27588 -0.15042 17 8 H 1S -0.23656 0.16219 0.13236 -0.23358 -0.11599 18 9 H 1S -0.18525 -0.25463 0.06535 -0.04890 -0.03123 19 10 C 1S 0.31558 -0.00672 0.01762 0.02405 0.01801 20 1PX -0.05994 0.13864 -0.22108 0.15826 0.15166 21 1PY 0.16430 -0.29650 -0.06390 0.30165 -0.04634 22 1PZ -0.10192 0.24486 -0.12930 0.14873 0.06681 23 11 H 1S 0.25883 -0.26271 0.13501 -0.02454 -0.10937 24 12 C 1S -0.31558 -0.00654 0.01791 0.02421 0.01767 25 1PX 0.05812 0.13541 -0.22197 0.16153 0.15024 26 1PY 0.16497 0.29805 0.06127 -0.29988 0.04789 27 1PZ 0.10200 0.24465 -0.12944 0.14881 0.06527 28 13 H 1S -0.25888 -0.26257 0.13537 -0.02442 -0.10832 29 14 C 1S 0.25533 -0.04416 -0.00188 -0.00684 -0.02797 30 1PX 0.14285 0.01544 0.09387 -0.23203 -0.00168 31 1PY -0.11791 0.32598 -0.10537 0.06078 0.04725 32 1PZ 0.23381 0.15521 0.18239 -0.27575 -0.15159 33 15 H 1S 0.23676 0.16213 0.13227 -0.23346 -0.11764 34 16 H 1S 0.18509 -0.25481 0.06517 -0.04906 -0.02854 11 12 13 14 15 O O O O O Eigenvalues -- -0.49731 -0.46890 -0.45570 -0.43860 -0.42475 1 1 C 1S -0.02219 -0.00917 0.00014 -0.00247 0.00013 2 1PX -0.00006 -0.30150 0.11086 -0.15865 -0.14401 3 1PY 0.00150 -0.04120 -0.00038 0.11400 -0.00100 4 1PZ -0.04171 0.19565 0.24048 0.04202 -0.35216 5 2 H 1S -0.03349 -0.02726 0.21536 0.01039 -0.30977 6 3 H 1S 0.02861 -0.11269 -0.20458 0.03920 0.30805 7 4 C 1S 0.02205 -0.00926 -0.00009 -0.00232 -0.00017 8 1PX 0.00032 -0.30312 -0.10983 -0.15752 0.14414 9 1PY -0.00251 0.03849 -0.00188 -0.11545 0.00043 10 1PZ 0.04231 0.19425 -0.24118 0.04272 0.35225 11 5 H 1S -0.02745 -0.11161 0.20514 0.03865 -0.30825 12 6 H 1S 0.03546 -0.02920 -0.21510 0.01076 0.30978 13 7 C 1S -0.03836 0.01059 -0.04803 -0.00879 -0.01054 14 1PX 0.08175 0.30730 0.10564 0.07203 0.09089 15 1PY 0.46004 0.03314 0.00018 -0.31669 -0.04381 16 1PZ -0.11712 -0.21471 0.29864 0.04825 0.22234 17 8 H 1S -0.19327 -0.09668 0.23079 0.18295 0.19718 18 9 H 1S 0.37415 0.08447 -0.05760 -0.30249 -0.06783 19 10 C 1S -0.05074 -0.02364 0.06511 -0.03600 0.01771 20 1PX -0.13845 0.28808 -0.24361 0.03274 -0.13556 21 1PY 0.01349 -0.16641 0.01691 0.35583 -0.01038 22 1PZ -0.20191 -0.28805 -0.19336 -0.19295 -0.12369 23 11 H 1S 0.14919 -0.04437 0.28704 0.24162 0.16435 24 12 C 1S 0.05086 -0.02423 -0.06512 -0.03573 -0.01771 25 1PX 0.14007 0.28733 0.24156 0.03567 0.13610 26 1PY 0.01588 0.16956 0.01737 -0.35558 -0.00920 27 1PZ 0.20156 -0.28779 0.19440 -0.19385 0.12329 28 13 H 1S -0.15001 -0.04556 -0.28583 0.24295 -0.16415 29 14 C 1S 0.03818 0.01094 0.04791 -0.00897 0.01057 30 1PX -0.08582 0.30778 -0.10733 0.06962 -0.09023 31 1PY 0.45942 -0.03074 0.00024 0.31768 -0.04446 32 1PZ 0.11544 -0.21697 -0.29698 0.04911 -0.22249 33 15 H 1S 0.19222 -0.09860 -0.22943 0.18378 -0.19716 34 16 H 1S -0.37415 0.08541 0.05604 -0.30293 0.06757 16 17 18 19 20 O O V V V Eigenvalues -- -0.32501 -0.32393 0.02316 0.03378 0.10688 1 1 C 1S -0.06790 -0.00892 -0.03371 0.09609 -0.07839 2 1PX 0.43637 -0.29465 0.24247 -0.45903 0.35315 3 1PY -0.10709 -0.00179 -0.03399 0.06431 -0.04427 4 1PZ -0.16471 0.13341 -0.10021 0.18642 -0.14435 5 2 H 1S -0.01027 -0.06611 -0.06360 -0.07429 0.01101 6 3 H 1S -0.03068 -0.08787 -0.05530 -0.05852 0.01816 7 4 C 1S -0.06324 0.02692 -0.03151 -0.09718 0.07868 8 1PX 0.49806 0.16587 0.23020 0.46360 -0.35345 9 1PY 0.10728 -0.02907 0.03450 0.06959 -0.04773 10 1PZ -0.19486 -0.08385 -0.09550 -0.18894 0.14505 11 5 H 1S -0.00554 0.09295 -0.05677 0.05717 -0.01775 12 6 H 1S 0.00785 0.06675 -0.06561 0.07315 -0.01093 13 7 C 1S 0.04359 0.04910 0.08904 -0.00574 0.04318 14 1PX 0.07248 0.46254 0.48402 0.03434 0.35842 15 1PY -0.04681 -0.15408 -0.15094 0.00044 -0.12380 16 1PZ 0.01154 -0.25552 -0.27179 0.00688 -0.15391 17 8 H 1S 0.11206 -0.01585 -0.02730 -0.10619 -0.03935 18 9 H 1S -0.01667 -0.05438 -0.01633 -0.00354 0.04572 19 10 C 1S -0.00677 -0.00310 -0.00922 0.01841 0.06633 20 1PX 0.37238 0.14595 -0.20937 -0.36042 -0.29183 21 1PY -0.02975 -0.03677 0.03273 0.00648 -0.02605 22 1PZ -0.32887 -0.20854 0.18775 0.29965 0.28555 23 11 H 1S 0.01228 0.06612 0.04752 -0.00964 -0.00245 24 12 C 1S -0.00576 0.00480 -0.00893 -0.01868 -0.06629 25 1PX 0.31935 -0.23988 -0.21673 0.35536 0.29217 26 1PY 0.02210 -0.04608 -0.03517 0.00947 -0.02300 27 1PZ -0.26079 0.28910 0.19414 -0.29527 -0.28598 28 13 H 1S -0.00602 -0.06683 0.04729 0.01078 0.00212 29 14 C 1S 0.02883 -0.05931 0.08917 0.00786 -0.04371 30 1PX -0.05503 -0.46254 0.48221 -0.02270 -0.35837 31 1PY 0.00289 -0.16545 0.15552 0.00390 -0.12782 32 1PZ 0.08005 0.24264 -0.27116 -0.01358 0.15444 33 15 H 1S 0.11241 -0.01475 -0.02985 0.10574 0.03955 34 16 H 1S -0.00119 0.05681 -0.01662 0.00338 -0.04565 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15511 0.16103 0.16360 0.16855 1 1 C 1S 0.00514 0.01785 -0.04412 -0.03205 -0.40146 2 1PX 0.02229 0.17598 0.00211 -0.07387 -0.16155 3 1PY 0.00878 0.01870 0.02353 -0.02357 -0.09125 4 1PZ 0.03954 0.42164 -0.00614 0.02339 0.03723 5 2 H 1S -0.04097 -0.39657 0.02268 0.04691 0.39647 6 3 H 1S 0.03169 0.35761 0.01773 0.04368 0.36648 7 4 C 1S 0.00513 0.01792 0.04385 0.03205 0.40164 8 1PX 0.02223 0.17696 -0.00247 0.07425 0.16259 9 1PY -0.00839 -0.01709 0.02370 -0.02286 -0.08986 10 1PZ 0.03967 0.42175 0.00604 -0.02338 -0.03762 11 5 H 1S 0.03192 0.35776 -0.01751 -0.04362 -0.36690 12 6 H 1S -0.04092 -0.39694 -0.02228 -0.04705 -0.39653 13 7 C 1S 0.01839 -0.00169 0.02271 -0.32141 0.03924 14 1PX 0.05834 -0.01068 0.05407 0.03737 0.01430 15 1PY -0.16201 0.01040 0.33191 -0.05128 -0.01962 16 1PZ 0.27123 -0.02158 -0.19475 -0.01910 0.00530 17 8 H 1S -0.30550 0.02347 0.24048 0.25820 -0.05321 18 9 H 1S 0.16579 -0.01072 -0.35137 0.29263 -0.02375 19 10 C 1S -0.13942 0.01707 -0.01901 0.35081 -0.03575 20 1PX 0.19617 -0.01691 -0.11682 -0.01205 -0.00349 21 1PY -0.10016 0.01081 0.31418 -0.03260 -0.02681 22 1PZ 0.18973 -0.02539 -0.04713 -0.05495 0.02582 23 11 H 1S 0.40775 -0.04842 -0.22153 -0.31770 0.05318 24 12 C 1S -0.13916 0.01722 0.01928 -0.35071 0.03594 25 1PX 0.19545 -0.01673 0.11298 0.01261 0.00436 26 1PY 0.10289 -0.01103 0.31513 -0.03253 -0.02707 27 1PZ 0.18951 -0.02535 0.04666 0.05507 -0.02518 28 13 H 1S 0.40789 -0.04851 0.22073 0.31777 -0.05276 29 14 C 1S 0.01818 -0.00179 -0.02360 0.32139 -0.04102 30 1PX 0.05643 -0.01042 -0.05776 -0.03698 -0.01415 31 1PY 0.16324 -0.01045 0.33191 -0.05173 -0.01925 32 1PZ 0.27170 -0.02157 0.19391 0.01963 -0.00564 33 15 H 1S -0.30586 0.02345 -0.23935 -0.25851 0.05456 34 16 H 1S 0.16655 -0.01057 0.35239 -0.29254 0.02551 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19149 0.20523 1 1 C 1S -0.03837 -0.30624 0.13733 -0.02148 0.05698 2 1PX -0.02639 -0.05494 0.00955 0.03347 0.17835 3 1PY -0.02772 -0.28542 0.12147 0.04286 -0.17913 4 1PZ 0.01187 0.05035 -0.00767 0.00586 0.47626 5 2 H 1S 0.03711 0.31693 -0.14682 -0.01836 -0.27905 6 3 H 1S 0.04519 0.36210 -0.15028 0.01010 0.35251 7 4 C 1S -0.03997 -0.30539 0.13651 0.02147 -0.05706 8 1PX -0.02760 -0.05784 0.01093 -0.03390 -0.17641 9 1PY 0.02802 0.28571 -0.12261 0.04258 -0.18084 10 1PZ 0.01206 0.05028 -0.00754 -0.00563 -0.47557 11 5 H 1S 0.04667 0.36164 -0.15003 -0.00995 -0.35208 12 6 H 1S 0.03892 0.31670 -0.14686 0.01830 0.27875 13 7 C 1S -0.39911 0.00679 -0.11714 0.13272 -0.00644 14 1PX 0.00683 0.09110 0.08366 0.17067 -0.00063 15 1PY -0.13855 0.17058 0.39606 0.10785 -0.01141 16 1PZ -0.10771 -0.02931 -0.03660 0.34327 -0.00614 17 8 H 1S 0.31986 0.03402 0.19029 -0.36492 0.00329 18 9 H 1S 0.40737 -0.15318 -0.23834 -0.15070 0.01199 19 10 C 1S 0.05353 0.00618 0.04393 0.29256 -0.03253 20 1PX 0.09241 0.06703 0.21865 0.02387 0.00345 21 1PY 0.08185 -0.00714 0.00252 -0.00353 0.04812 22 1PZ 0.12213 0.11022 0.24229 -0.11258 0.00129 23 11 H 1S 0.04701 0.09048 0.20481 -0.25397 0.00450 24 12 C 1S 0.05308 0.00705 0.04576 -0.29283 0.01579 25 1PX 0.09271 0.06695 0.21931 -0.02265 -0.00872 26 1PY -0.08128 0.00800 0.00084 -0.00322 0.06357 27 1PZ 0.12221 0.10994 0.24179 0.11422 -0.00310 28 13 H 1S 0.04687 0.08975 0.20390 0.25578 0.00894 29 14 C 1S -0.39877 0.00724 -0.11654 -0.13285 0.01277 30 1PX 0.00580 0.09352 0.08864 -0.17125 -0.01326 31 1PY 0.13809 -0.17000 -0.39562 0.10341 -0.00763 32 1PZ -0.10875 -0.02843 -0.03441 -0.34401 -0.01187 33 15 H 1S 0.32040 0.03301 0.18812 0.36599 0.00598 34 16 H 1S 0.40639 -0.15365 -0.23892 0.14862 -0.01373 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20736 0.21908 0.22257 1 1 C 1S 0.00313 -0.27374 -0.01645 0.03009 2 1PX -0.00170 0.07894 -0.02429 -0.02234 3 1PY -0.00646 0.61069 0.02909 -0.04425 4 1PZ 0.00644 0.12600 -0.03573 0.00861 5 2 H 1S -0.00676 -0.14715 0.02190 -0.00383 6 3 H 1S 0.00664 0.03282 -0.02346 0.00037 7 4 C 1S -0.00001 0.27451 0.01647 -0.03008 8 1PX -0.01110 -0.08436 0.02407 0.02280 9 1PY -0.00337 0.60924 0.02931 -0.04408 10 1PZ -0.01864 -0.12602 0.03577 -0.00862 11 5 H 1S -0.01192 -0.03365 0.02347 -0.00038 12 6 H 1S 0.00786 0.14622 -0.02193 0.00379 13 7 C 1S -0.11857 -0.03009 -0.15993 -0.16435 14 1PX 0.26490 -0.00949 0.14661 0.14980 15 1PY 0.07097 -0.00723 -0.10703 0.30780 16 1PZ 0.34355 -0.01758 0.19876 0.07482 17 8 H 1S -0.17830 0.03635 -0.07816 0.09013 18 9 H 1S 0.03428 0.01756 0.17016 -0.10981 19 10 C 1S 0.31577 0.00491 -0.15569 0.16582 20 1PX 0.08556 0.03380 0.15041 0.32181 21 1PY 0.29551 -0.03801 0.54959 -0.13162 22 1PZ 0.03244 0.02546 0.11549 0.35423 23 11 H 1S -0.25488 0.03708 0.02588 0.23036 24 12 C 1S 0.31687 -0.00465 0.15572 -0.16559 25 1PX 0.08879 -0.03315 -0.15653 -0.32025 26 1PY -0.29158 -0.03857 0.54781 -0.13546 27 1PZ 0.03273 -0.02523 -0.11590 -0.35390 28 13 H 1S -0.25436 -0.03711 -0.02606 -0.23039 29 14 C 1S -0.11858 0.02999 0.16008 0.16428 30 1PX 0.26524 0.00976 -0.14558 -0.15287 31 1PY -0.06851 -0.00769 -0.10849 0.30577 32 1PZ 0.34300 0.01777 -0.19850 -0.07466 33 15 H 1S -0.17752 -0.03628 0.07788 -0.09014 34 16 H 1S 0.03401 -0.01786 -0.17011 0.10953 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.25010 2 1PX 0.00575 0.99741 3 1PY 0.05491 -0.00437 0.95237 4 1PZ -0.00274 0.00185 -0.00143 1.01238 5 2 H 1S 0.53837 0.39565 0.39352 0.59412 0.89538 6 3 H 1S 0.53981 -0.12987 0.39208 -0.70299 -0.09451 7 4 C 1S 0.28906 -0.06496 -0.48159 0.02666 -0.04361 8 1PX -0.06904 0.63650 -0.04298 -0.19754 0.02870 9 1PY 0.48109 0.05486 -0.65240 -0.01988 -0.06705 10 1PZ 0.02654 -0.19794 0.01808 0.22066 -0.01349 11 5 H 1S -0.04120 0.01802 0.06482 -0.00692 0.09913 12 6 H 1S -0.04359 0.02829 0.06723 -0.01354 -0.04195 13 7 C 1S 0.02769 -0.14951 0.02780 0.05690 -0.00481 14 1PX 0.13036 -0.43149 0.09837 0.18734 0.00554 15 1PY -0.05358 0.15994 -0.01709 -0.06444 0.00582 16 1PZ -0.07041 0.22999 -0.05217 -0.08692 -0.00228 17 8 H 1S -0.00016 0.00297 -0.00685 0.00100 -0.00633 18 9 H 1S -0.00922 0.02153 -0.00347 -0.00743 0.00415 19 10 C 1S -0.00312 0.00992 -0.00349 0.00013 0.00991 20 1PX -0.01364 -0.00656 -0.02321 -0.00726 -0.03725 21 1PY 0.00055 0.00870 0.00325 0.00314 0.00978 22 1PZ 0.01341 0.02180 0.01636 -0.00005 0.03874 23 11 H 1S 0.00523 -0.03137 0.00224 0.01261 -0.00206 24 12 C 1S -0.00651 0.01251 -0.00049 -0.00532 0.00126 25 1PX -0.04091 0.22126 -0.03001 -0.08792 0.01700 26 1PY -0.00654 0.02617 -0.00595 -0.01306 0.00359 27 1PZ 0.03041 -0.17294 0.02584 0.06780 -0.01468 28 13 H 1S 0.00330 -0.00511 0.00038 0.00270 0.00342 29 14 C 1S -0.00567 0.02528 0.00307 -0.01095 0.01149 30 1PX -0.00272 0.00033 0.03031 0.00084 0.04382 31 1PY -0.00640 0.00091 0.01171 0.00028 0.01811 32 1PZ -0.00383 0.01012 -0.01720 -0.00766 -0.02620 33 15 H 1S -0.01030 0.06464 -0.00742 -0.02397 0.00657 34 16 H 1S 0.01103 0.00688 -0.01681 -0.00240 -0.00575 6 7 8 9 10 6 3 H 1S 0.89197 7 4 C 1S -0.04123 1.25003 8 1PX 0.01853 0.00621 0.99712 9 1PY -0.06473 -0.05487 0.00469 0.95244 10 1PZ -0.00687 -0.00271 0.00187 0.00148 1.01236 11 5 H 1S -0.04280 0.53973 -0.12601 -0.39311 -0.70318 12 6 H 1S 0.09910 0.53829 0.40009 -0.38971 0.59369 13 7 C 1S 0.00012 -0.00565 0.02524 -0.00280 -0.01092 14 1PX -0.00776 -0.00271 0.00076 -0.03036 0.00082 15 1PY 0.00595 0.00634 -0.00108 0.01136 -0.00024 16 1PZ 0.00248 -0.00387 0.00993 0.01727 -0.00766 17 8 H 1S 0.00143 -0.01030 0.06432 0.00802 -0.02390 18 9 H 1S 0.00110 0.01097 0.00661 0.01677 -0.00236 19 10 C 1S 0.00056 -0.00652 0.01250 0.00062 -0.00533 20 1PX -0.03794 -0.04105 0.22048 0.03212 -0.08787 21 1PY 0.00443 0.00612 -0.02368 -0.00586 0.01211 22 1PZ 0.02554 0.03046 -0.17201 -0.02742 0.06761 23 11 H 1S 0.00537 0.00330 -0.00507 -0.00042 0.00269 24 12 C 1S 0.00151 -0.00314 0.00992 0.00359 0.00012 25 1PX 0.00783 -0.01370 -0.00670 0.02314 -0.00729 26 1PY 0.00020 -0.00069 -0.00886 0.00340 -0.00321 27 1PZ -0.00665 0.01345 0.02204 -0.01617 -0.00004 28 13 H 1S 0.00368 0.00525 -0.03132 -0.00253 0.01264 29 14 C 1S 0.01177 0.02800 -0.14981 -0.02941 0.05727 30 1PX 0.04354 0.13043 -0.42887 -0.10251 0.18708 31 1PY 0.01741 0.05513 -0.16417 -0.01960 0.06649 32 1PZ -0.02303 -0.07073 0.22955 0.05447 -0.08697 33 15 H 1S 0.00186 -0.00022 0.00305 0.00692 0.00089 34 16 H 1S -0.00635 -0.00927 0.02152 0.00369 -0.00747 11 12 13 14 15 11 5 H 1S 0.89202 12 6 H 1S -0.09449 0.89538 13 7 C 1S 0.01173 0.01151 1.25242 14 1PX 0.04375 0.04423 0.03839 0.93874 15 1PY -0.01696 -0.01773 0.03151 -0.00840 0.98829 16 1PZ -0.02307 -0.02630 0.03110 -0.00409 -0.02188 17 8 H 1S 0.00187 0.00657 0.53846 0.22752 -0.29390 18 9 H 1S -0.00632 -0.00575 0.53780 0.05936 0.80880 19 10 C 1S 0.00151 0.00126 0.28523 -0.32673 -0.25079 20 1PX 0.00785 0.01709 0.34292 0.18361 -0.34814 21 1PY -0.00011 -0.00341 0.23499 -0.31027 -0.06106 22 1PZ -0.00666 -0.01471 0.24833 -0.60178 -0.15315 23 11 H 1S 0.00368 0.00345 -0.04432 0.04843 0.03870 24 12 C 1S 0.00056 0.00998 -0.01570 0.02345 0.01790 25 1PX -0.03799 -0.03730 0.00693 -0.00876 -0.01890 26 1PY -0.00484 -0.01024 -0.03244 0.04116 0.02136 27 1PZ 0.02561 0.03898 -0.00988 0.02730 -0.00817 28 13 H 1S 0.00538 -0.00206 0.04430 -0.07046 -0.03034 29 14 C 1S 0.00007 -0.00485 -0.03318 -0.04176 0.02772 30 1PX -0.00779 0.00559 -0.04125 -0.23111 0.07092 31 1PY -0.00606 -0.00578 -0.02808 -0.07360 0.02734 32 1PZ 0.00252 -0.00225 0.02004 0.12731 -0.04626 33 15 H 1S 0.00154 -0.00647 0.00816 0.00387 -0.01786 34 16 H 1S 0.00106 0.00410 0.01416 0.02234 -0.01207 16 17 18 19 20 16 1PZ 0.98986 17 8 H 1S 0.72211 0.89004 18 9 H 1S -0.11978 -0.09308 0.89761 19 10 C 1S -0.26796 -0.03281 -0.04425 1.21558 20 1PX -0.49380 -0.06419 -0.05432 -0.05077 0.98490 21 1PY -0.19686 -0.03567 -0.02923 0.03325 -0.02879 22 1PZ 0.06859 -0.02882 -0.02988 -0.02509 -0.03411 23 11 H 1S 0.03946 0.09741 -0.03340 0.55221 -0.42236 24 12 C 1S 0.00638 -0.01800 0.05383 0.28521 -0.01548 25 1PX 0.00829 0.04999 -0.00330 -0.02063 0.40479 26 1PY 0.02667 -0.01874 0.07762 0.47855 -0.00122 27 1PZ -0.01412 -0.04632 0.01061 0.02557 -0.25136 28 13 H 1S -0.02539 0.00305 -0.02783 -0.04659 0.00603 29 14 C 1S 0.02016 0.00816 0.01416 -0.01568 0.00656 30 1PX 0.12677 0.00361 0.02212 0.02363 -0.00855 31 1PY 0.04756 0.01789 0.01227 -0.01767 0.01856 32 1PZ -0.10821 -0.00545 -0.00201 0.00640 0.00855 33 15 H 1S -0.00549 0.04639 -0.00018 -0.01798 0.04982 34 16 H 1S -0.00204 -0.00016 0.00157 0.05384 -0.00238 21 22 23 24 25 21 1PY 0.94069 22 1PZ -0.00682 1.02383 23 11 H 1S 0.37693 -0.56879 0.87853 24 12 C 1S -0.47872 0.02587 -0.04659 1.21559 25 1PX 0.01249 -0.25144 0.00675 -0.05044 0.98430 26 1PY -0.64088 0.01569 -0.06782 -0.03384 0.02927 27 1PZ -0.01792 0.33707 -0.00898 -0.02498 -0.03428 28 13 H 1S 0.06786 -0.00905 -0.03003 0.55217 -0.41832 29 14 C 1S 0.03250 -0.00987 0.04426 0.28518 0.34570 30 1PX -0.04152 0.02719 -0.07082 -0.32958 0.17585 31 1PY 0.02114 0.00842 0.02959 0.24721 0.35042 32 1PZ -0.02655 -0.01405 -0.02537 -0.26793 -0.49574 33 15 H 1S 0.01925 -0.04635 0.00304 -0.03278 -0.06462 34 16 H 1S -0.07765 0.01058 -0.02781 -0.04422 -0.05468 26 27 28 29 30 26 1PY 0.94135 27 1PZ 0.00643 1.02403 28 13 H 1S -0.38178 -0.56858 0.87855 29 14 C 1S -0.23104 0.24809 -0.04431 1.25235 30 1PX 0.31265 -0.60341 0.04885 0.03876 0.93837 31 1PY -0.05381 0.14680 -0.03816 -0.03107 0.00784 32 1PZ 0.19143 0.06855 0.03945 0.03110 -0.00421 33 15 H 1S 0.03492 -0.02874 0.09739 0.53842 0.22398 34 16 H 1S 0.02855 -0.02977 -0.03344 0.53769 0.06743 31 32 33 34 31 1PY 0.98849 32 1PZ 0.02183 0.98978 33 15 H 1S 0.29628 0.72226 0.89007 34 16 H 1S -0.80831 -0.11940 -0.09305 0.89767 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.25010 2 1PX 0.00000 0.99741 3 1PY 0.00000 0.00000 0.95237 4 1PZ 0.00000 0.00000 0.00000 1.01238 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.89538 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.89197 7 4 C 1S 0.00000 1.25003 8 1PX 0.00000 0.00000 0.99712 9 1PY 0.00000 0.00000 0.00000 0.95244 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01236 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.89202 12 6 H 1S 0.00000 0.89538 13 7 C 1S 0.00000 0.00000 1.25242 14 1PX 0.00000 0.00000 0.00000 0.93874 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98829 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98986 17 8 H 1S 0.00000 0.89004 18 9 H 1S 0.00000 0.00000 0.89761 19 10 C 1S 0.00000 0.00000 0.00000 1.21558 20 1PX 0.00000 0.00000 0.00000 0.00000 0.98490 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.94069 22 1PZ 0.00000 1.02383 23 11 H 1S 0.00000 0.00000 0.87853 24 12 C 1S 0.00000 0.00000 0.00000 1.21559 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98430 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.94135 27 1PZ 0.00000 1.02403 28 13 H 1S 0.00000 0.00000 0.87855 29 14 C 1S 0.00000 0.00000 0.00000 1.25235 30 1PX 0.00000 0.00000 0.00000 0.00000 0.93837 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98849 32 1PZ 0.00000 0.98978 33 15 H 1S 0.00000 0.00000 0.89007 34 16 H 1S 0.00000 0.00000 0.00000 0.89767 Gross orbital populations: 1 1 1 C 1S 1.25010 2 1PX 0.99741 3 1PY 0.95237 4 1PZ 1.01238 5 2 H 1S 0.89538 6 3 H 1S 0.89197 7 4 C 1S 1.25003 8 1PX 0.99712 9 1PY 0.95244 10 1PZ 1.01236 11 5 H 1S 0.89202 12 6 H 1S 0.89538 13 7 C 1S 1.25242 14 1PX 0.93874 15 1PY 0.98829 16 1PZ 0.98986 17 8 H 1S 0.89004 18 9 H 1S 0.89761 19 10 C 1S 1.21558 20 1PX 0.98490 21 1PY 0.94069 22 1PZ 1.02383 23 11 H 1S 0.87853 24 12 C 1S 1.21559 25 1PX 0.98430 26 1PY 0.94135 27 1PZ 1.02403 28 13 H 1S 0.87855 29 14 C 1S 1.25235 30 1PX 0.93837 31 1PY 0.98849 32 1PZ 0.98978 33 15 H 1S 0.89007 34 16 H 1S 0.89767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212268 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895383 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892015 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895380 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 4.169308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890044 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164996 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878528 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165269 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878550 0.000000 0.000000 0.000000 14 C 0.000000 4.168984 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.897674 Mulliken charges: 1 1 C -0.212268 2 H 0.104617 3 H 0.108034 4 C -0.211960 5 H 0.107985 6 H 0.104620 7 C -0.169308 8 H 0.109956 9 H 0.102393 10 C -0.164996 11 H 0.121472 12 C -0.165269 13 H 0.121450 14 C -0.168984 15 H 0.109931 16 H 0.102326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000383 4 C 0.000645 7 C 0.043041 10 C -0.043524 12 C -0.043819 14 C 0.043273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5457 Y= 0.0019 Z= 0.1267 Tot= 0.5603 N-N= 1.421999224548D+02 E-N=-2.403673508525D+02 KE=-2.140092520484D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364748 -1.261672 2 O -1.170805 -1.078554 3 O -1.105542 -1.020881 4 O -0.891391 -0.835262 5 O -0.809299 -0.780137 6 O -0.684075 -0.665215 7 O -0.618377 -0.591939 8 O -0.584006 -0.562619 9 O -0.531273 -0.480858 10 O -0.510416 -0.470251 11 O -0.497308 -0.486411 12 O -0.468901 -0.442214 13 O -0.455698 -0.463435 14 O -0.438604 -0.435602 15 O -0.424752 -0.446479 16 O -0.325008 -0.336246 17 O -0.323926 -0.342688 18 V 0.023157 -0.237143 19 V 0.033777 -0.234096 20 V 0.106877 -0.192954 21 V 0.153209 -0.254732 22 V 0.155109 -0.251540 23 V 0.161027 -0.223845 24 V 0.163595 -0.269448 25 V 0.168550 -0.269042 26 V 0.169789 -0.255412 27 V 0.187872 -0.231294 28 V 0.189458 -0.193803 29 V 0.191494 -0.216981 30 V 0.205226 -0.191976 31 V 0.205468 -0.160633 32 V 0.207358 -0.129305 33 V 0.219083 -0.117724 34 V 0.222565 -0.139080 Total kinetic energy from orbitals=-2.140092520484D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RAM1|ZDO|C6H10|AM5713|02-Feb-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Ethene_Butadiene_TS_Guess_2_Berny(AM1)||0,1 |C,-1.6715032403,-0.9584927671,0.600023092|H,-0.8636325091,-1.67759728 33,0.3985885972|H,-2.5383812134,-1.3655330595,1.1403568641|C,-1.394487 2263,0.3952183695,0.6559559869|H,-2.0409525629,1.0650628435,1.24122983 5|H,-0.3656391544,0.7528299142,0.5005375747|C,-2.5678657004,-1.4364752 212,-1.2611159534|H,-1.6020109581,-1.2394961184,-1.7509876483|H,-2.806 4611467,-2.5005627644,-1.1258488029|C,-3.5810928028,-0.4968472382,-1.2 695906044|H,-4.6271434218,-0.8222012057,-1.1513342781|C,-3.2999795371, 0.8708973273,-1.2123725308|H,-4.1353391119,1.5711143902,-1.0513440282| C,-1.9990455603,1.3319241459,-1.1447580936|H,-1.1808175627,0.811239525 9,-1.665438094|H,-1.8025583017,2.3898369313,-0.9215221862||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.1116549|RMSD=4.755e-009|RMSF=3.927e-005|D ipole=0.1836805,-0.0420785,0.1143535|PG=C01 [X(C6H10)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 13:29:50 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=700000,70=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" -------------------------------------- Ethene_Butadiene_TS_Guess_2_Berny(AM1) -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6715032403,-0.9584927671,0.600023092 H,0,-0.8636325091,-1.6775972833,0.3985885972 H,0,-2.5383812134,-1.3655330595,1.1403568641 C,0,-1.3944872263,0.3952183695,0.6559559869 H,0,-2.0409525629,1.0650628435,1.241229835 H,0,-0.3656391544,0.7528299142,0.5005375747 C,0,-2.5678657004,-1.4364752212,-1.2611159534 H,0,-1.6020109581,-1.2394961184,-1.7509876483 H,0,-2.8064611467,-2.5005627644,-1.1258488029 C,0,-3.5810928028,-0.4968472382,-1.2695906044 H,0,-4.6271434218,-0.8222012057,-1.1513342781 C,0,-3.2999795371,0.8708973273,-1.2123725308 H,0,-4.1353391119,1.5711143902,-1.0513440282 C,0,-1.9990455603,1.3319241459,-1.1447580936 H,0,-1.1808175627,0.8112395259,-1.665438094 H,0,-1.8025583017,2.3898369313,-0.9215221862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(2,8) 2.3147 calculate D2E/DX2 analytically ! ! R5 R(3,10) 2.7658 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.1179 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.7646 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.315 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1007 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3819 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2725 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0101 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0268 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 79.1683 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 75.687 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.0045 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 119.9846 calculate D2E/DX2 analytically ! ! A8 A(1,4,14) 109.9609 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 115.2732 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 90.8768 calculate D2E/DX2 analytically ! ! A11 A(6,4,14) 90.176 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 75.6748 calculate D2E/DX2 analytically ! ! A13 A(4,6,15) 79.1109 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 114.7455 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 121.2624 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 119.9995 calculate D2E/DX2 analytically ! ! A17 A(2,8,7) 80.3718 calculate D2E/DX2 analytically ! ! A18 A(3,10,7) 60.3084 calculate D2E/DX2 analytically ! ! A19 A(3,10,11) 99.8839 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 101.2962 calculate D2E/DX2 analytically ! ! A21 A(7,10,11) 119.647 calculate D2E/DX2 analytically ! ! A22 A(7,10,12) 121.1808 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 118.3962 calculate D2E/DX2 analytically ! ! A24 A(5,12,10) 101.343 calculate D2E/DX2 analytically ! ! A25 A(5,12,13) 99.8419 calculate D2E/DX2 analytically ! ! A26 A(5,12,14) 60.2909 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 118.3881 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 121.1914 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 119.6418 calculate D2E/DX2 analytically ! ! A30 A(4,14,12) 99.3683 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 88.8989 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 101.6551 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 121.2537 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 119.9634 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 114.7429 calculate D2E/DX2 analytically ! ! A36 A(6,15,14) 80.2773 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 113.5695 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -90.6856 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) -119.2501 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,10) 85.0093 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -154.5686 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -0.097 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,14) 102.2208 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 0.0231 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,6) 154.4947 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,14) -103.1874 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -48.6078 calculate D2E/DX2 analytically ! ! D12 D(1,3,10,7) 58.022 calculate D2E/DX2 analytically ! ! D13 D(1,3,10,11) 176.619 calculate D2E/DX2 analytically ! ! D14 D(1,3,10,12) -61.5731 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,12) -85.0676 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,12) 119.3127 calculate D2E/DX2 analytically ! ! D17 D(14,4,5,12) 28.704 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,15) 90.7228 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,15) -113.6522 calculate D2E/DX2 analytically ! ! D20 D(14,4,6,15) -22.5995 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,12) 51.8618 calculate D2E/DX2 analytically ! ! D22 D(1,4,14,15) -69.6563 calculate D2E/DX2 analytically ! ! D23 D(1,4,14,16) 175.2896 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,12) -70.662 calculate D2E/DX2 analytically ! ! D25 D(5,4,14,15) 167.8198 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,16) 52.7658 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,12) 174.0585 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,15) 52.5403 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,16) -62.5137 calculate D2E/DX2 analytically ! ! D30 D(4,5,12,10) 61.6531 calculate D2E/DX2 analytically ! ! D31 D(4,5,12,13) -176.5468 calculate D2E/DX2 analytically ! ! D32 D(4,5,12,14) -57.9305 calculate D2E/DX2 analytically ! ! D33 D(4,6,15,14) 48.6022 calculate D2E/DX2 analytically ! ! D34 D(9,7,8,2) -79.8154 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,2) 122.6832 calculate D2E/DX2 analytically ! ! D36 D(8,7,10,3) -119.9066 calculate D2E/DX2 analytically ! ! D37 D(8,7,10,11) 155.67 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,12) -34.5814 calculate D2E/DX2 analytically ! ! D39 D(9,7,10,3) 83.7519 calculate D2E/DX2 analytically ! ! D40 D(9,7,10,11) -0.6715 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,12) 169.0771 calculate D2E/DX2 analytically ! ! D42 D(3,10,12,5) -0.0323 calculate D2E/DX2 analytically ! ! D43 D(3,10,12,13) -107.8853 calculate D2E/DX2 analytically ! ! D44 D(3,10,12,14) 61.9698 calculate D2E/DX2 analytically ! ! D45 D(7,10,12,5) -62.0288 calculate D2E/DX2 analytically ! ! D46 D(7,10,12,13) -169.8818 calculate D2E/DX2 analytically ! ! D47 D(7,10,12,14) -0.0267 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,5) 107.8446 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,13) -0.0084 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,14) 169.8466 calculate D2E/DX2 analytically ! ! D51 D(5,12,14,4) 25.5982 calculate D2E/DX2 analytically ! ! D52 D(5,12,14,15) 120.0341 calculate D2E/DX2 analytically ! ! D53 D(5,12,14,16) -83.7587 calculate D2E/DX2 analytically ! ! D54 D(10,12,14,4) -59.771 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) 34.665 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) -169.1278 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,4) 109.9589 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,15) -155.6051 calculate D2E/DX2 analytically ! ! D59 D(13,12,14,16) 0.6021 calculate D2E/DX2 analytically ! ! D60 D(4,14,15,6) -22.5044 calculate D2E/DX2 analytically ! ! D61 D(12,14,15,6) -122.8033 calculate D2E/DX2 analytically ! ! D62 D(16,14,15,6) 79.8305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671503 -0.958493 0.600023 2 1 0 -0.863633 -1.677597 0.398589 3 1 0 -2.538381 -1.365533 1.140357 4 6 0 -1.394487 0.395218 0.655956 5 1 0 -2.040953 1.065063 1.241230 6 1 0 -0.365639 0.752830 0.500538 7 6 0 -2.567866 -1.436475 -1.261116 8 1 0 -1.602011 -1.239496 -1.750988 9 1 0 -2.806461 -2.500563 -1.125849 10 6 0 -3.581093 -0.496847 -1.269591 11 1 0 -4.627143 -0.822201 -1.151334 12 6 0 -3.299980 0.870897 -1.212373 13 1 0 -4.135339 1.571114 -1.051344 14 6 0 -1.999046 1.331924 -1.144758 15 1 0 -1.180818 0.811240 -1.665438 16 1 0 -1.802558 2.389837 -0.921522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100156 0.000000 3 H 1.099600 1.858060 0.000000 4 C 1.382896 2.155136 2.154851 0.000000 5 H 2.154627 3.101340 2.483024 1.099616 0.000000 6 H 2.154949 2.483016 3.101232 1.100259 1.858168 7 C 2.120323 2.391060 2.402701 2.899497 3.577299 8 H 2.368764 2.314695 3.041800 2.916974 3.802240 9 H 2.577740 2.603030 2.548695 3.681582 4.347729 10 C 2.712030 3.400233 2.765811 3.047090 3.334039 11 H 3.438261 4.159084 3.148013 3.898522 3.996813 12 C 3.046864 3.876314 3.334215 2.710687 2.764600 13 H 3.898258 4.833270 3.997215 3.436550 3.146178 14 C 2.897854 3.567674 3.576158 2.117895 2.401231 15 H 2.916340 3.248865 3.801816 2.368037 3.041871 16 H 3.680161 4.378161 4.346905 2.575551 2.547421 6 7 8 9 10 6 H 0.000000 7 C 3.570194 0.000000 8 H 3.250745 1.100750 0.000000 9 H 4.380332 1.098866 1.852509 0.000000 10 C 3.877395 1.381883 2.167957 2.153042 0.000000 11 H 4.834234 2.151746 3.112097 2.476375 1.101845 12 C 3.399758 2.421226 2.761696 3.408488 1.397506 13 H 4.157952 3.398025 3.847958 4.283693 2.152042 14 C 2.389637 2.828627 2.671582 3.916661 2.421335 15 H 2.315033 2.672003 2.095290 3.728526 2.762084 16 H 2.601304 3.916846 3.728309 4.996557 3.408413 11 12 13 14 15 11 H 0.000000 12 C 2.152132 0.000000 13 H 2.445369 1.101844 0.000000 14 C 3.398117 1.381863 2.151671 0.000000 15 H 3.848323 2.167873 3.111867 1.100780 0.000000 16 H 4.283490 2.152682 2.475687 1.098918 1.852550 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 1.452851 0.698363 -0.252143 2 1 0 1.994089 1.251083 0.530101 3 1 0 1.294995 1.247865 -1.191424 4 6 0 1.459075 -0.684518 -0.252086 5 1 0 1.306513 -1.235132 -1.191610 6 1 0 2.006780 -1.231900 0.529554 7 6 0 -0.391426 1.412827 0.512027 8 1 0 -0.094441 1.047716 1.507086 9 1 0 -0.285607 2.497263 0.369521 10 6 0 -1.258952 0.692393 -0.286707 11 1 0 -1.849964 1.212952 -1.057281 12 6 0 -1.251318 -0.705092 -0.286308 13 1 0 -1.836764 -1.232381 -1.056554 14 6 0 -0.375712 -1.415756 0.512328 15 1 0 -0.083367 -1.047544 1.507653 16 1 0 -0.259342 -2.499224 0.370287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764030 3.8585359 2.4540528 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.745489893428 1.319715235112 -0.476480322808 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.768281473921 2.364204668612 1.001744959570 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.447186593556 2.358123656025 -2.251464361287 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.757252272278 -1.293552219630 -0.476374125034 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.468952670309 -2.334060761106 -2.251816198634 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 3.792263758279 -2.327953727815 1.000712895630 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -0.739688630089 2.669856768433 0.967590267185 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.178466693609 1.979896498723 2.847980393171 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 -0.539719543636 4.719143978119 0.698292774388 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 -2.379074552429 1.308433111245 -0.541797371198 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 -3.495926119715 2.292147331944 -1.997971069133 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 -2.364647605518 -1.332431492108 -0.541042996762 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.470980068945 -2.328862650385 -1.996597693212 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.709992274040 -2.675391024069 0.968158901782 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.157541735239 -1.979571928727 2.849050943143 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.490084956696 -4.722849339290 0.699741237366 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1999224548 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\am5713\Desktop\Computational TS\Ethene DA\Ethene_Butadiene_TS_Guess_2_Berny(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654901776 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.73D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.20D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.22D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.38D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=6.79D-08 Max=7.57D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.22D-08 Max=1.08D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.80D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10554 -0.89139 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53127 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45570 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32393 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10688 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36475 -1.17080 -1.10554 -0.89139 -0.80930 1 1 C 1S 0.26389 0.54647 -0.11461 -0.10652 -0.45344 2 1PX -0.04373 0.03410 0.03665 -0.05995 -0.02846 3 1PY -0.05596 -0.14897 -0.06572 0.07542 -0.25415 4 1PZ 0.01065 -0.00397 -0.01181 0.05236 0.00265 5 2 H 1S 0.08755 0.18727 -0.06139 -0.01128 -0.27850 6 3 H 1S 0.09479 0.17761 -0.06518 -0.04168 -0.26527 7 4 C 1S 0.26414 0.54682 0.11257 -0.10571 0.45348 8 1PX -0.04434 0.03270 -0.03634 -0.05931 0.03102 9 1PY 0.05542 0.14908 -0.06674 -0.07643 -0.25376 10 1PZ 0.01068 -0.00396 0.01192 0.05246 -0.00279 11 5 H 1S 0.09491 0.17782 0.06450 -0.04130 0.26526 12 6 H 1S 0.08763 0.18748 0.06067 -0.01086 0.27841 13 7 C 1S 0.35468 -0.07921 -0.49868 0.41054 0.02440 14 1PX -0.04304 0.10207 0.05741 0.04587 -0.15558 15 1PY -0.09012 0.02786 0.00631 0.07488 -0.02271 16 1PZ -0.06095 0.02368 0.06027 0.09364 -0.03718 17 8 H 1S 0.13132 -0.00546 -0.15785 0.22106 -0.03223 18 9 H 1S 0.10322 -0.01392 -0.19634 0.20642 -0.01488 19 10 C 1S 0.45880 -0.28348 -0.30647 -0.28511 0.17842 20 1PX 0.07639 0.01265 -0.08047 0.13815 -0.01523 21 1PY -0.06852 0.05847 -0.18730 0.21739 0.10316 22 1PZ 0.05338 -0.01563 -0.06729 0.15865 0.01323 23 11 H 1S 0.13017 -0.09557 -0.11813 -0.16005 0.10140 24 12 C 1S 0.45898 -0.28253 0.30698 -0.28539 -0.17808 25 1PX 0.07573 0.01360 0.08246 0.14051 0.01386 26 1PY 0.06926 -0.05891 -0.18633 -0.21562 0.10360 27 1PZ 0.05335 -0.01538 0.06735 0.15869 -0.01374 28 13 H 1S 0.13024 -0.09522 0.11833 -0.16019 -0.10109 29 14 C 1S 0.35508 -0.07741 0.49877 0.41025 -0.02503 30 1PX -0.04399 0.10242 -0.05780 0.04679 0.15606 31 1PY 0.08963 -0.02669 0.00562 -0.07437 -0.02109 32 1PZ -0.06103 0.02340 -0.06028 0.09375 0.03679 33 15 H 1S 0.13142 -0.00492 0.15779 0.22101 0.03167 34 16 H 1S 0.10338 -0.01326 0.19639 0.20630 0.01461 6 7 8 9 10 O O O O O Eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53127 -0.51042 1 1 C 1S 0.14455 -0.00993 -0.00282 0.01549 -0.01355 2 1PX 0.03219 -0.01259 0.18867 0.11783 0.11342 3 1PY 0.07695 -0.09280 0.05005 -0.19379 0.54360 4 1PZ -0.04375 0.12889 0.39711 0.23807 0.04139 5 2 H 1S 0.07156 0.01968 0.28822 0.09169 0.27880 6 3 H 1S 0.11425 -0.12004 -0.24028 -0.23112 0.17326 7 4 C 1S -0.14463 -0.00960 -0.00272 0.01550 -0.01367 8 1PX -0.03297 -0.01338 0.18936 0.11605 0.11843 9 1PY 0.07641 0.09256 -0.04837 0.19486 -0.54254 10 1PZ 0.04436 0.12890 0.39714 0.23786 0.04092 11 5 H 1S -0.11454 -0.11988 -0.24030 -0.23096 0.17350 12 6 H 1S -0.07129 0.01984 0.28838 0.09164 0.27846 13 7 C 1S -0.25529 -0.04409 -0.00166 -0.00676 -0.02766 14 1PX -0.14172 0.01884 0.09277 -0.23134 -0.00188 15 1PY -0.11964 -0.32559 0.10650 -0.06307 -0.05069 16 1PZ -0.23356 0.15536 0.18236 -0.27588 -0.15042 17 8 H 1S -0.23656 0.16219 0.13236 -0.23358 -0.11599 18 9 H 1S -0.18525 -0.25463 0.06535 -0.04890 -0.03123 19 10 C 1S 0.31558 -0.00672 0.01762 0.02405 0.01801 20 1PX -0.05994 0.13864 -0.22108 0.15826 0.15166 21 1PY 0.16430 -0.29650 -0.06390 0.30165 -0.04634 22 1PZ -0.10192 0.24486 -0.12930 0.14873 0.06681 23 11 H 1S 0.25883 -0.26271 0.13501 -0.02454 -0.10937 24 12 C 1S -0.31558 -0.00654 0.01791 0.02421 0.01767 25 1PX 0.05812 0.13541 -0.22197 0.16153 0.15024 26 1PY 0.16497 0.29805 0.06127 -0.29988 0.04789 27 1PZ 0.10200 0.24465 -0.12944 0.14881 0.06527 28 13 H 1S -0.25888 -0.26257 0.13537 -0.02442 -0.10832 29 14 C 1S 0.25533 -0.04416 -0.00188 -0.00684 -0.02797 30 1PX 0.14285 0.01544 0.09387 -0.23203 -0.00168 31 1PY -0.11791 0.32598 -0.10537 0.06078 0.04725 32 1PZ 0.23381 0.15521 0.18239 -0.27575 -0.15159 33 15 H 1S 0.23676 0.16214 0.13227 -0.23346 -0.11764 34 16 H 1S 0.18509 -0.25481 0.06517 -0.04906 -0.02854 11 12 13 14 15 O O O O O Eigenvalues -- -0.49731 -0.46890 -0.45570 -0.43860 -0.42475 1 1 C 1S -0.02219 -0.00917 0.00014 -0.00247 0.00013 2 1PX -0.00006 -0.30150 0.11086 -0.15865 -0.14401 3 1PY 0.00150 -0.04120 -0.00038 0.11400 -0.00100 4 1PZ -0.04171 0.19565 0.24048 0.04202 -0.35216 5 2 H 1S -0.03349 -0.02726 0.21536 0.01039 -0.30977 6 3 H 1S 0.02861 -0.11269 -0.20458 0.03920 0.30805 7 4 C 1S 0.02205 -0.00926 -0.00009 -0.00232 -0.00017 8 1PX 0.00032 -0.30312 -0.10983 -0.15752 0.14414 9 1PY -0.00251 0.03849 -0.00188 -0.11545 0.00043 10 1PZ 0.04231 0.19425 -0.24118 0.04272 0.35225 11 5 H 1S -0.02745 -0.11161 0.20514 0.03865 -0.30825 12 6 H 1S 0.03546 -0.02920 -0.21510 0.01076 0.30978 13 7 C 1S -0.03836 0.01059 -0.04803 -0.00879 -0.01054 14 1PX 0.08175 0.30730 0.10564 0.07203 0.09089 15 1PY 0.46004 0.03314 0.00018 -0.31669 -0.04381 16 1PZ -0.11712 -0.21471 0.29864 0.04825 0.22234 17 8 H 1S -0.19327 -0.09668 0.23079 0.18295 0.19718 18 9 H 1S 0.37415 0.08447 -0.05760 -0.30249 -0.06783 19 10 C 1S -0.05074 -0.02364 0.06511 -0.03600 0.01771 20 1PX -0.13845 0.28808 -0.24361 0.03274 -0.13556 21 1PY 0.01349 -0.16641 0.01691 0.35583 -0.01038 22 1PZ -0.20191 -0.28805 -0.19336 -0.19295 -0.12369 23 11 H 1S 0.14919 -0.04437 0.28704 0.24162 0.16435 24 12 C 1S 0.05086 -0.02423 -0.06512 -0.03573 -0.01771 25 1PX 0.14007 0.28733 0.24156 0.03567 0.13610 26 1PY 0.01588 0.16956 0.01737 -0.35558 -0.00920 27 1PZ 0.20156 -0.28779 0.19440 -0.19385 0.12329 28 13 H 1S -0.15001 -0.04556 -0.28583 0.24295 -0.16415 29 14 C 1S 0.03818 0.01094 0.04791 -0.00897 0.01057 30 1PX -0.08582 0.30778 -0.10733 0.06962 -0.09023 31 1PY 0.45942 -0.03074 0.00024 0.31768 -0.04446 32 1PZ 0.11544 -0.21697 -0.29698 0.04911 -0.22249 33 15 H 1S 0.19222 -0.09860 -0.22943 0.18378 -0.19716 34 16 H 1S -0.37415 0.08541 0.05604 -0.30293 0.06757 16 17 18 19 20 O O V V V Eigenvalues -- -0.32501 -0.32393 0.02316 0.03378 0.10688 1 1 C 1S -0.06790 -0.00892 -0.03371 0.09609 -0.07839 2 1PX 0.43637 -0.29465 0.24247 -0.45903 0.35315 3 1PY -0.10709 -0.00179 -0.03399 0.06431 -0.04427 4 1PZ -0.16471 0.13341 -0.10021 0.18642 -0.14435 5 2 H 1S -0.01027 -0.06611 -0.06360 -0.07429 0.01101 6 3 H 1S -0.03068 -0.08787 -0.05530 -0.05852 0.01816 7 4 C 1S -0.06324 0.02692 -0.03151 -0.09718 0.07868 8 1PX 0.49806 0.16587 0.23020 0.46360 -0.35345 9 1PY 0.10728 -0.02907 0.03450 0.06959 -0.04773 10 1PZ -0.19486 -0.08385 -0.09550 -0.18894 0.14505 11 5 H 1S -0.00554 0.09295 -0.05677 0.05717 -0.01775 12 6 H 1S 0.00785 0.06675 -0.06561 0.07315 -0.01093 13 7 C 1S 0.04359 0.04910 0.08904 -0.00574 0.04318 14 1PX 0.07248 0.46254 0.48402 0.03434 0.35842 15 1PY -0.04681 -0.15408 -0.15094 0.00044 -0.12380 16 1PZ 0.01154 -0.25552 -0.27179 0.00688 -0.15391 17 8 H 1S 0.11206 -0.01585 -0.02730 -0.10619 -0.03935 18 9 H 1S -0.01667 -0.05438 -0.01633 -0.00354 0.04572 19 10 C 1S -0.00677 -0.00310 -0.00922 0.01841 0.06633 20 1PX 0.37238 0.14595 -0.20937 -0.36042 -0.29183 21 1PY -0.02975 -0.03677 0.03273 0.00648 -0.02605 22 1PZ -0.32887 -0.20854 0.18775 0.29965 0.28555 23 11 H 1S 0.01228 0.06612 0.04752 -0.00964 -0.00245 24 12 C 1S -0.00576 0.00480 -0.00893 -0.01868 -0.06629 25 1PX 0.31935 -0.23988 -0.21673 0.35536 0.29217 26 1PY 0.02210 -0.04608 -0.03517 0.00947 -0.02300 27 1PZ -0.26079 0.28910 0.19414 -0.29527 -0.28598 28 13 H 1S -0.00602 -0.06683 0.04729 0.01078 0.00212 29 14 C 1S 0.02883 -0.05931 0.08917 0.00786 -0.04371 30 1PX -0.05503 -0.46254 0.48221 -0.02270 -0.35837 31 1PY 0.00289 -0.16545 0.15552 0.00390 -0.12782 32 1PZ 0.08005 0.24264 -0.27116 -0.01358 0.15444 33 15 H 1S 0.11241 -0.01475 -0.02985 0.10574 0.03955 34 16 H 1S -0.00119 0.05681 -0.01662 0.00338 -0.04565 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15511 0.16103 0.16360 0.16855 1 1 C 1S 0.00514 0.01785 -0.04412 -0.03205 -0.40146 2 1PX 0.02229 0.17598 0.00211 -0.07387 -0.16155 3 1PY 0.00878 0.01870 0.02353 -0.02357 -0.09125 4 1PZ 0.03954 0.42164 -0.00614 0.02339 0.03723 5 2 H 1S -0.04097 -0.39657 0.02268 0.04691 0.39647 6 3 H 1S 0.03169 0.35761 0.01773 0.04368 0.36648 7 4 C 1S 0.00513 0.01792 0.04385 0.03205 0.40164 8 1PX 0.02223 0.17696 -0.00247 0.07425 0.16259 9 1PY -0.00839 -0.01709 0.02370 -0.02286 -0.08986 10 1PZ 0.03967 0.42175 0.00604 -0.02338 -0.03762 11 5 H 1S 0.03192 0.35776 -0.01751 -0.04362 -0.36690 12 6 H 1S -0.04092 -0.39694 -0.02228 -0.04705 -0.39653 13 7 C 1S 0.01839 -0.00169 0.02271 -0.32141 0.03924 14 1PX 0.05834 -0.01068 0.05407 0.03737 0.01430 15 1PY -0.16201 0.01040 0.33191 -0.05128 -0.01962 16 1PZ 0.27123 -0.02158 -0.19475 -0.01910 0.00530 17 8 H 1S -0.30550 0.02347 0.24048 0.25820 -0.05321 18 9 H 1S 0.16579 -0.01072 -0.35137 0.29263 -0.02375 19 10 C 1S -0.13942 0.01707 -0.01901 0.35081 -0.03575 20 1PX 0.19617 -0.01691 -0.11682 -0.01205 -0.00349 21 1PY -0.10016 0.01081 0.31418 -0.03260 -0.02681 22 1PZ 0.18973 -0.02539 -0.04713 -0.05495 0.02582 23 11 H 1S 0.40775 -0.04842 -0.22153 -0.31770 0.05318 24 12 C 1S -0.13916 0.01722 0.01928 -0.35071 0.03594 25 1PX 0.19545 -0.01673 0.11298 0.01261 0.00436 26 1PY 0.10289 -0.01103 0.31513 -0.03253 -0.02707 27 1PZ 0.18951 -0.02535 0.04666 0.05507 -0.02518 28 13 H 1S 0.40789 -0.04851 0.22073 0.31777 -0.05276 29 14 C 1S 0.01818 -0.00179 -0.02360 0.32139 -0.04102 30 1PX 0.05643 -0.01042 -0.05776 -0.03698 -0.01415 31 1PY 0.16324 -0.01045 0.33191 -0.05173 -0.01925 32 1PZ 0.27170 -0.02157 0.19391 0.01963 -0.00564 33 15 H 1S -0.30586 0.02345 -0.23935 -0.25852 0.05456 34 16 H 1S 0.16655 -0.01057 0.35239 -0.29254 0.02551 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19149 0.20523 1 1 C 1S -0.03837 -0.30624 0.13733 -0.02148 0.05698 2 1PX -0.02639 -0.05494 0.00955 0.03347 0.17835 3 1PY -0.02772 -0.28542 0.12147 0.04286 -0.17913 4 1PZ 0.01187 0.05035 -0.00767 0.00586 0.47626 5 2 H 1S 0.03711 0.31693 -0.14682 -0.01836 -0.27905 6 3 H 1S 0.04519 0.36210 -0.15028 0.01010 0.35251 7 4 C 1S -0.03997 -0.30539 0.13651 0.02147 -0.05706 8 1PX -0.02760 -0.05784 0.01093 -0.03390 -0.17641 9 1PY 0.02802 0.28571 -0.12261 0.04258 -0.18084 10 1PZ 0.01206 0.05028 -0.00754 -0.00563 -0.47557 11 5 H 1S 0.04667 0.36164 -0.15003 -0.00995 -0.35208 12 6 H 1S 0.03892 0.31670 -0.14686 0.01830 0.27875 13 7 C 1S -0.39911 0.00679 -0.11714 0.13272 -0.00644 14 1PX 0.00683 0.09110 0.08366 0.17067 -0.00063 15 1PY -0.13855 0.17058 0.39606 0.10785 -0.01141 16 1PZ -0.10771 -0.02931 -0.03660 0.34327 -0.00614 17 8 H 1S 0.31986 0.03402 0.19029 -0.36492 0.00329 18 9 H 1S 0.40737 -0.15318 -0.23834 -0.15070 0.01199 19 10 C 1S 0.05353 0.00618 0.04393 0.29256 -0.03253 20 1PX 0.09241 0.06703 0.21865 0.02387 0.00345 21 1PY 0.08185 -0.00714 0.00252 -0.00353 0.04812 22 1PZ 0.12213 0.11022 0.24229 -0.11258 0.00129 23 11 H 1S 0.04701 0.09048 0.20481 -0.25397 0.00450 24 12 C 1S 0.05308 0.00705 0.04576 -0.29283 0.01579 25 1PX 0.09271 0.06695 0.21931 -0.02264 -0.00872 26 1PY -0.08128 0.00800 0.00084 -0.00322 0.06357 27 1PZ 0.12221 0.10994 0.24179 0.11422 -0.00310 28 13 H 1S 0.04687 0.08975 0.20390 0.25578 0.00894 29 14 C 1S -0.39877 0.00724 -0.11654 -0.13285 0.01277 30 1PX 0.00580 0.09352 0.08864 -0.17125 -0.01326 31 1PY 0.13809 -0.17000 -0.39562 0.10341 -0.00763 32 1PZ -0.10875 -0.02843 -0.03441 -0.34401 -0.01187 33 15 H 1S 0.32040 0.03301 0.18812 0.36599 0.00598 34 16 H 1S 0.40639 -0.15365 -0.23892 0.14862 -0.01373 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20736 0.21908 0.22257 1 1 C 1S 0.00313 -0.27374 -0.01645 0.03009 2 1PX -0.00170 0.07894 -0.02429 -0.02234 3 1PY -0.00646 0.61069 0.02909 -0.04425 4 1PZ 0.00644 0.12600 -0.03573 0.00861 5 2 H 1S -0.00677 -0.14715 0.02190 -0.00383 6 3 H 1S 0.00664 0.03282 -0.02346 0.00037 7 4 C 1S -0.00001 0.27451 0.01647 -0.03008 8 1PX -0.01110 -0.08436 0.02407 0.02280 9 1PY -0.00337 0.60924 0.02931 -0.04408 10 1PZ -0.01864 -0.12602 0.03577 -0.00862 11 5 H 1S -0.01192 -0.03365 0.02347 -0.00038 12 6 H 1S 0.00786 0.14622 -0.02193 0.00379 13 7 C 1S -0.11857 -0.03009 -0.15993 -0.16435 14 1PX 0.26490 -0.00949 0.14661 0.14980 15 1PY 0.07097 -0.00723 -0.10703 0.30780 16 1PZ 0.34355 -0.01758 0.19876 0.07482 17 8 H 1S -0.17830 0.03635 -0.07816 0.09013 18 9 H 1S 0.03428 0.01756 0.17016 -0.10981 19 10 C 1S 0.31577 0.00491 -0.15569 0.16582 20 1PX 0.08556 0.03380 0.15041 0.32181 21 1PY 0.29551 -0.03801 0.54959 -0.13162 22 1PZ 0.03244 0.02546 0.11549 0.35423 23 11 H 1S -0.25488 0.03708 0.02588 0.23036 24 12 C 1S 0.31687 -0.00465 0.15572 -0.16559 25 1PX 0.08879 -0.03315 -0.15653 -0.32025 26 1PY -0.29158 -0.03857 0.54781 -0.13546 27 1PZ 0.03273 -0.02523 -0.11590 -0.35390 28 13 H 1S -0.25436 -0.03711 -0.02606 -0.23039 29 14 C 1S -0.11858 0.02999 0.16008 0.16428 30 1PX 0.26524 0.00976 -0.14558 -0.15287 31 1PY -0.06851 -0.00769 -0.10849 0.30577 32 1PZ 0.34300 0.01777 -0.19850 -0.07466 33 15 H 1S -0.17752 -0.03628 0.07788 -0.09014 34 16 H 1S 0.03401 -0.01786 -0.17011 0.10953 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.25010 2 1PX 0.00575 0.99741 3 1PY 0.05491 -0.00437 0.95238 4 1PZ -0.00274 0.00185 -0.00143 1.01238 5 2 H 1S 0.53837 0.39565 0.39352 0.59412 0.89538 6 3 H 1S 0.53981 -0.12987 0.39208 -0.70299 -0.09451 7 4 C 1S 0.28906 -0.06496 -0.48159 0.02666 -0.04361 8 1PX -0.06904 0.63650 -0.04298 -0.19754 0.02870 9 1PY 0.48109 0.05486 -0.65240 -0.01988 -0.06705 10 1PZ 0.02654 -0.19794 0.01808 0.22066 -0.01349 11 5 H 1S -0.04120 0.01802 0.06482 -0.00692 0.09913 12 6 H 1S -0.04359 0.02829 0.06723 -0.01354 -0.04195 13 7 C 1S 0.02769 -0.14951 0.02780 0.05690 -0.00481 14 1PX 0.13036 -0.43149 0.09837 0.18734 0.00554 15 1PY -0.05358 0.15994 -0.01709 -0.06444 0.00582 16 1PZ -0.07041 0.22999 -0.05217 -0.08692 -0.00228 17 8 H 1S -0.00016 0.00297 -0.00685 0.00100 -0.00633 18 9 H 1S -0.00922 0.02153 -0.00347 -0.00743 0.00415 19 10 C 1S -0.00312 0.00992 -0.00349 0.00013 0.00991 20 1PX -0.01364 -0.00656 -0.02321 -0.00726 -0.03725 21 1PY 0.00055 0.00870 0.00325 0.00314 0.00978 22 1PZ 0.01341 0.02180 0.01636 -0.00005 0.03874 23 11 H 1S 0.00523 -0.03137 0.00224 0.01261 -0.00206 24 12 C 1S -0.00651 0.01251 -0.00049 -0.00532 0.00126 25 1PX -0.04091 0.22126 -0.03001 -0.08792 0.01700 26 1PY -0.00654 0.02617 -0.00595 -0.01306 0.00359 27 1PZ 0.03041 -0.17294 0.02584 0.06780 -0.01468 28 13 H 1S 0.00330 -0.00511 0.00038 0.00270 0.00342 29 14 C 1S -0.00567 0.02528 0.00307 -0.01095 0.01149 30 1PX -0.00272 0.00033 0.03031 0.00084 0.04382 31 1PY -0.00640 0.00091 0.01171 0.00028 0.01811 32 1PZ -0.00383 0.01012 -0.01720 -0.00766 -0.02620 33 15 H 1S -0.01030 0.06464 -0.00742 -0.02397 0.00657 34 16 H 1S 0.01103 0.00688 -0.01681 -0.00240 -0.00575 6 7 8 9 10 6 3 H 1S 0.89197 7 4 C 1S -0.04123 1.25003 8 1PX 0.01853 0.00621 0.99712 9 1PY -0.06473 -0.05487 0.00469 0.95244 10 1PZ -0.00687 -0.00271 0.00187 0.00148 1.01236 11 5 H 1S -0.04280 0.53973 -0.12601 -0.39311 -0.70318 12 6 H 1S 0.09910 0.53829 0.40009 -0.38971 0.59369 13 7 C 1S 0.00012 -0.00565 0.02524 -0.00280 -0.01092 14 1PX -0.00776 -0.00271 0.00076 -0.03036 0.00082 15 1PY 0.00595 0.00634 -0.00108 0.01136 -0.00024 16 1PZ 0.00248 -0.00387 0.00993 0.01727 -0.00766 17 8 H 1S 0.00143 -0.01030 0.06432 0.00802 -0.02390 18 9 H 1S 0.00110 0.01097 0.00661 0.01677 -0.00236 19 10 C 1S 0.00056 -0.00652 0.01250 0.00062 -0.00533 20 1PX -0.03794 -0.04105 0.22048 0.03212 -0.08787 21 1PY 0.00443 0.00612 -0.02368 -0.00586 0.01211 22 1PZ 0.02554 0.03046 -0.17201 -0.02742 0.06761 23 11 H 1S 0.00537 0.00330 -0.00507 -0.00042 0.00269 24 12 C 1S 0.00151 -0.00314 0.00992 0.00359 0.00012 25 1PX 0.00783 -0.01370 -0.00670 0.02314 -0.00729 26 1PY 0.00020 -0.00069 -0.00886 0.00340 -0.00321 27 1PZ -0.00665 0.01345 0.02204 -0.01617 -0.00004 28 13 H 1S 0.00368 0.00525 -0.03132 -0.00253 0.01264 29 14 C 1S 0.01177 0.02800 -0.14981 -0.02941 0.05727 30 1PX 0.04354 0.13043 -0.42887 -0.10251 0.18708 31 1PY 0.01741 0.05513 -0.16417 -0.01960 0.06649 32 1PZ -0.02303 -0.07073 0.22955 0.05447 -0.08697 33 15 H 1S 0.00186 -0.00022 0.00305 0.00692 0.00089 34 16 H 1S -0.00635 -0.00927 0.02152 0.00369 -0.00747 11 12 13 14 15 11 5 H 1S 0.89202 12 6 H 1S -0.09449 0.89538 13 7 C 1S 0.01173 0.01151 1.25242 14 1PX 0.04375 0.04423 0.03839 0.93874 15 1PY -0.01696 -0.01773 0.03151 -0.00840 0.98829 16 1PZ -0.02307 -0.02630 0.03110 -0.00409 -0.02188 17 8 H 1S 0.00187 0.00657 0.53846 0.22752 -0.29390 18 9 H 1S -0.00632 -0.00575 0.53780 0.05936 0.80880 19 10 C 1S 0.00151 0.00126 0.28523 -0.32673 -0.25079 20 1PX 0.00785 0.01709 0.34292 0.18361 -0.34814 21 1PY -0.00011 -0.00341 0.23499 -0.31027 -0.06106 22 1PZ -0.00666 -0.01471 0.24833 -0.60178 -0.15315 23 11 H 1S 0.00368 0.00345 -0.04432 0.04843 0.03870 24 12 C 1S 0.00056 0.00998 -0.01570 0.02345 0.01790 25 1PX -0.03799 -0.03730 0.00693 -0.00876 -0.01890 26 1PY -0.00484 -0.01024 -0.03244 0.04116 0.02136 27 1PZ 0.02561 0.03898 -0.00988 0.02730 -0.00817 28 13 H 1S 0.00538 -0.00206 0.04430 -0.07046 -0.03034 29 14 C 1S 0.00007 -0.00485 -0.03318 -0.04176 0.02772 30 1PX -0.00779 0.00559 -0.04125 -0.23111 0.07092 31 1PY -0.00606 -0.00578 -0.02808 -0.07360 0.02734 32 1PZ 0.00252 -0.00225 0.02004 0.12731 -0.04626 33 15 H 1S 0.00154 -0.00647 0.00816 0.00387 -0.01786 34 16 H 1S 0.00106 0.00410 0.01416 0.02234 -0.01207 16 17 18 19 20 16 1PZ 0.98986 17 8 H 1S 0.72211 0.89004 18 9 H 1S -0.11978 -0.09308 0.89761 19 10 C 1S -0.26796 -0.03281 -0.04425 1.21558 20 1PX -0.49380 -0.06419 -0.05432 -0.05077 0.98490 21 1PY -0.19686 -0.03567 -0.02923 0.03325 -0.02879 22 1PZ 0.06859 -0.02882 -0.02988 -0.02509 -0.03411 23 11 H 1S 0.03946 0.09741 -0.03340 0.55221 -0.42236 24 12 C 1S 0.00638 -0.01800 0.05383 0.28521 -0.01548 25 1PX 0.00829 0.04999 -0.00330 -0.02063 0.40479 26 1PY 0.02667 -0.01874 0.07762 0.47855 -0.00122 27 1PZ -0.01412 -0.04632 0.01061 0.02557 -0.25136 28 13 H 1S -0.02539 0.00305 -0.02783 -0.04659 0.00603 29 14 C 1S 0.02016 0.00816 0.01416 -0.01568 0.00656 30 1PX 0.12677 0.00361 0.02212 0.02363 -0.00855 31 1PY 0.04756 0.01789 0.01227 -0.01767 0.01856 32 1PZ -0.10821 -0.00545 -0.00201 0.00640 0.00855 33 15 H 1S -0.00549 0.04639 -0.00018 -0.01798 0.04982 34 16 H 1S -0.00204 -0.00016 0.00157 0.05384 -0.00238 21 22 23 24 25 21 1PY 0.94069 22 1PZ -0.00682 1.02383 23 11 H 1S 0.37693 -0.56879 0.87853 24 12 C 1S -0.47872 0.02587 -0.04659 1.21559 25 1PX 0.01249 -0.25144 0.00675 -0.05044 0.98430 26 1PY -0.64088 0.01569 -0.06782 -0.03384 0.02927 27 1PZ -0.01792 0.33707 -0.00898 -0.02498 -0.03428 28 13 H 1S 0.06786 -0.00905 -0.03003 0.55217 -0.41832 29 14 C 1S 0.03250 -0.00987 0.04426 0.28518 0.34570 30 1PX -0.04152 0.02719 -0.07082 -0.32958 0.17585 31 1PY 0.02114 0.00842 0.02959 0.24721 0.35042 32 1PZ -0.02655 -0.01405 -0.02537 -0.26793 -0.49574 33 15 H 1S 0.01925 -0.04635 0.00304 -0.03278 -0.06462 34 16 H 1S -0.07765 0.01058 -0.02781 -0.04422 -0.05468 26 27 28 29 30 26 1PY 0.94135 27 1PZ 0.00643 1.02403 28 13 H 1S -0.38178 -0.56858 0.87855 29 14 C 1S -0.23104 0.24809 -0.04431 1.25235 30 1PX 0.31265 -0.60341 0.04885 0.03876 0.93837 31 1PY -0.05381 0.14680 -0.03816 -0.03107 0.00784 32 1PZ 0.19143 0.06855 0.03945 0.03110 -0.00421 33 15 H 1S 0.03492 -0.02874 0.09739 0.53842 0.22398 34 16 H 1S 0.02855 -0.02977 -0.03344 0.53769 0.06743 31 32 33 34 31 1PY 0.98849 32 1PZ 0.02183 0.98978 33 15 H 1S 0.29628 0.72226 0.89007 34 16 H 1S -0.80831 -0.11940 -0.09305 0.89767 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.25010 2 1PX 0.00000 0.99741 3 1PY 0.00000 0.00000 0.95238 4 1PZ 0.00000 0.00000 0.00000 1.01238 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.89538 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.89197 7 4 C 1S 0.00000 1.25003 8 1PX 0.00000 0.00000 0.99712 9 1PY 0.00000 0.00000 0.00000 0.95244 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01236 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.89202 12 6 H 1S 0.00000 0.89538 13 7 C 1S 0.00000 0.00000 1.25242 14 1PX 0.00000 0.00000 0.00000 0.93874 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98829 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98986 17 8 H 1S 0.00000 0.89004 18 9 H 1S 0.00000 0.00000 0.89761 19 10 C 1S 0.00000 0.00000 0.00000 1.21558 20 1PX 0.00000 0.00000 0.00000 0.00000 0.98490 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.94069 22 1PZ 0.00000 1.02383 23 11 H 1S 0.00000 0.00000 0.87853 24 12 C 1S 0.00000 0.00000 0.00000 1.21559 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98430 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.94135 27 1PZ 0.00000 1.02403 28 13 H 1S 0.00000 0.00000 0.87855 29 14 C 1S 0.00000 0.00000 0.00000 1.25235 30 1PX 0.00000 0.00000 0.00000 0.00000 0.93837 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98849 32 1PZ 0.00000 0.98978 33 15 H 1S 0.00000 0.00000 0.89007 34 16 H 1S 0.00000 0.00000 0.00000 0.89767 Gross orbital populations: 1 1 1 C 1S 1.25010 2 1PX 0.99741 3 1PY 0.95238 4 1PZ 1.01238 5 2 H 1S 0.89538 6 3 H 1S 0.89197 7 4 C 1S 1.25003 8 1PX 0.99712 9 1PY 0.95244 10 1PZ 1.01236 11 5 H 1S 0.89202 12 6 H 1S 0.89538 13 7 C 1S 1.25242 14 1PX 0.93874 15 1PY 0.98829 16 1PZ 0.98986 17 8 H 1S 0.89004 18 9 H 1S 0.89761 19 10 C 1S 1.21558 20 1PX 0.98490 21 1PY 0.94069 22 1PZ 1.02383 23 11 H 1S 0.87853 24 12 C 1S 1.21559 25 1PX 0.98430 26 1PY 0.94135 27 1PZ 1.02403 28 13 H 1S 0.87855 29 14 C 1S 1.25235 30 1PX 0.93837 31 1PY 0.98849 32 1PZ 0.98978 33 15 H 1S 0.89007 34 16 H 1S 0.89767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212268 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895383 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892015 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895380 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 4.169308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890044 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897607 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164996 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878528 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165269 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878550 0.000000 0.000000 0.000000 14 C 0.000000 4.168984 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.897674 Mulliken charges: 1 1 C -0.212268 2 H 0.104617 3 H 0.108034 4 C -0.211960 5 H 0.107985 6 H 0.104620 7 C -0.169308 8 H 0.109956 9 H 0.102393 10 C -0.164996 11 H 0.121472 12 C -0.165269 13 H 0.121450 14 C -0.168984 15 H 0.109931 16 H 0.102326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000383 4 C 0.000645 7 C 0.043041 10 C -0.043524 12 C -0.043819 14 C 0.043273 APT charges: 1 1 C -0.129113 2 H 0.064601 3 H 0.052499 4 C -0.129141 5 H 0.052423 6 H 0.064649 7 C -0.033098 8 H 0.044941 9 H 0.067300 10 C -0.168576 11 H 0.101516 12 C -0.169296 13 H 0.101544 14 C -0.032443 15 H 0.044865 16 H 0.067289 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012013 4 C -0.012068 7 C 0.079143 10 C -0.067060 12 C -0.067752 14 C 0.079711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5457 Y= 0.0019 Z= 0.1267 Tot= 0.5603 N-N= 1.421999224548D+02 E-N=-2.403673508509D+02 KE=-2.140092520490D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364748 -1.261672 2 O -1.170805 -1.078554 3 O -1.105542 -1.020881 4 O -0.891391 -0.835262 5 O -0.809299 -0.780137 6 O -0.684075 -0.665215 7 O -0.618377 -0.591939 8 O -0.584006 -0.562619 9 O -0.531273 -0.480858 10 O -0.510416 -0.470251 11 O -0.497308 -0.486411 12 O -0.468901 -0.442214 13 O -0.455698 -0.463435 14 O -0.438604 -0.435602 15 O -0.424752 -0.446479 16 O -0.325008 -0.336246 17 O -0.323926 -0.342688 18 V 0.023157 -0.237143 19 V 0.033777 -0.234096 20 V 0.106877 -0.192954 21 V 0.153209 -0.254732 22 V 0.155109 -0.251540 23 V 0.161027 -0.223845 24 V 0.163595 -0.269448 25 V 0.168550 -0.269042 26 V 0.169789 -0.255412 27 V 0.187872 -0.231294 28 V 0.189458 -0.193803 29 V 0.191494 -0.216981 30 V 0.205226 -0.191976 31 V 0.205468 -0.160633 32 V 0.207358 -0.129305 33 V 0.219083 -0.117724 34 V 0.222565 -0.139080 Total kinetic energy from orbitals=-2.140092520490D+01 Exact polarizability: 66.768 -0.042 74.365 8.391 0.051 41.019 Approx polarizability: 55.355 -0.031 63.273 7.298 0.046 28.356 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.4969 -3.9195 -1.7797 -0.0091 0.0015 0.0747 Low frequencies --- 3.0106 146.9963 246.5234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288258 1.4064421 1.2379117 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.4969 146.9959 246.5234 Red. masses -- 6.2233 1.9524 4.8564 Frc consts -- 3.3546 0.0249 0.1739 IR Inten -- 5.6435 0.2693 0.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 -0.12 0.06 -0.02 0.17 0.02 0.23 0.03 2 1 -0.21 0.06 0.09 0.02 -0.26 0.37 0.14 0.15 0.03 3 1 -0.22 0.06 0.09 0.21 0.23 0.29 0.19 0.27 0.02 4 6 0.29 0.13 -0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 5 1 -0.22 -0.06 0.09 -0.22 0.23 -0.29 -0.20 0.27 -0.02 6 1 -0.21 -0.06 0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 7 6 -0.31 0.09 0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 8 1 0.27 -0.08 -0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 9 1 -0.08 0.05 0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 10 6 0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 11 1 0.12 -0.05 -0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 12 6 0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 13 1 0.12 0.05 -0.13 -0.01 -0.09 0.11 -0.22 -0.04 0.09 14 6 -0.31 -0.09 0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 0.10 0.12 0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3754 389.4375 422.2119 Red. masses -- 2.8220 2.8253 2.0652 Frc consts -- 0.1233 0.2525 0.2169 IR Inten -- 0.4650 0.0431 2.4969 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 2 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 3 1 0.25 0.01 0.06 -0.06 -0.01 0.00 -0.20 -0.05 0.02 4 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.13 -0.02 -0.02 5 1 0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 6 1 0.03 0.01 0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 7 6 0.03 0.03 -0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 8 1 0.12 0.12 -0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 9 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 10 6 -0.17 0.00 0.09 0.10 0.00 0.06 0.11 0.03 -0.12 11 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 12 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 0.02 0.12 13 1 -0.38 0.02 0.23 0.11 0.12 -0.04 -0.39 -0.01 0.35 14 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 15 1 0.12 -0.12 -0.14 0.02 -0.47 0.02 0.28 -0.02 -0.12 16 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 -0.08 -0.01 -0.07 7 8 9 A A A Frequencies -- 506.0012 629.6245 685.4376 Red. masses -- 3.5543 2.0822 1.0990 Frc consts -- 0.5362 0.4863 0.3042 IR Inten -- 0.8457 0.5534 1.2917 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 1 0.24 0.03 -0.11 0.03 0.01 -0.03 -0.38 -0.12 0.29 3 1 0.24 0.02 -0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 4 6 -0.26 0.03 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 5 1 -0.24 0.02 0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 6 1 -0.24 0.03 0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 7 6 -0.13 0.00 0.08 0.01 0.07 0.07 0.00 0.00 0.01 8 1 -0.02 -0.18 -0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 9 1 -0.15 0.01 0.24 -0.13 0.04 -0.31 0.00 0.00 0.05 10 6 0.07 -0.02 -0.09 0.11 -0.11 0.12 0.01 0.00 0.02 11 1 0.25 -0.06 -0.25 0.24 -0.02 0.06 0.03 0.00 0.00 12 6 -0.07 -0.02 0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 13 1 -0.25 -0.07 0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 -0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 15 1 0.02 -0.18 0.02 -0.09 0.48 -0.19 -0.01 0.03 0.01 16 1 0.15 0.01 -0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.5354 816.8765 876.2372 Red. masses -- 1.1438 1.2528 1.0229 Frc consts -- 0.3587 0.4925 0.4627 IR Inten -- 20.2879 0.3674 0.3655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 2 1 0.00 -0.02 0.02 -0.04 -0.03 0.04 -0.24 0.42 -0.13 3 1 0.01 0.01 0.02 -0.04 0.02 0.04 0.10 -0.42 -0.26 4 6 -0.02 0.00 0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 5 1 0.01 -0.01 0.02 0.04 0.02 -0.03 0.09 0.42 -0.26 6 1 0.00 0.02 0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 7 6 0.00 0.03 -0.02 0.02 0.04 -0.03 0.00 0.00 0.00 8 1 0.25 -0.14 -0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 9 1 -0.35 0.11 0.30 -0.44 0.12 0.30 -0.01 0.00 0.02 10 6 0.05 0.00 -0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 11 1 -0.31 0.03 0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 12 6 0.05 0.00 -0.04 -0.07 -0.02 0.03 0.01 0.00 0.00 13 1 -0.31 -0.03 0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 14 6 0.00 -0.03 -0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 0.25 0.14 -0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 16 1 -0.35 -0.11 0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.3332 923.2729 938.4953 Red. masses -- 1.2147 1.1529 1.0719 Frc consts -- 0.6009 0.5790 0.5562 IR Inten -- 2.1378 29.3579 0.9470 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 -0.05 2 1 0.28 -0.05 -0.13 0.08 0.01 -0.05 -0.42 0.02 0.22 3 1 0.28 0.00 -0.09 0.09 -0.04 -0.03 0.49 -0.03 -0.14 4 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 0.05 5 1 0.27 0.00 -0.09 0.09 0.04 -0.03 -0.49 -0.04 0.15 6 1 0.29 0.05 -0.13 0.08 -0.01 -0.04 0.42 0.03 -0.22 7 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 0.01 8 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 -0.05 0.00 0.02 9 1 -0.32 0.04 0.02 -0.37 0.05 0.13 -0.01 0.01 0.03 10 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 0.01 0.00 0.01 11 1 -0.07 0.02 0.06 0.38 -0.05 -0.32 0.01 0.02 0.03 12 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 -0.01 0.00 -0.01 13 1 -0.07 -0.02 0.06 0.38 0.05 -0.32 -0.01 0.02 -0.03 14 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 -0.01 15 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 0.06 0.00 -0.03 16 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 0.01 0.01 -0.03 16 17 18 A A A Frequencies -- 984.3787 992.5272 1046.5073 Red. masses -- 1.4586 1.2843 1.0829 Frc consts -- 0.8328 0.7454 0.6988 IR Inten -- 4.6421 2.4689 1.3736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 3 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 5 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 6 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 7 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 8 1 0.17 -0.01 -0.07 -0.29 -0.29 -0.06 0.36 -0.09 -0.15 9 1 -0.16 0.02 0.06 0.26 0.11 0.42 0.27 -0.05 -0.16 10 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 11 1 0.49 -0.04 -0.42 0.02 -0.13 -0.13 0.05 0.02 -0.01 12 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 13 1 -0.48 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 14 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 16 1 0.15 0.02 -0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 19 20 21 A A A Frequencies -- 1088.5162 1100.4570 1101.3505 Red. masses -- 1.5750 1.2406 1.3196 Frc consts -- 1.0995 0.8852 0.9431 IR Inten -- 0.1144 27.1058 8.1930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 -0.07 0.01 0.03 -0.05 0.01 0.01 2 1 0.13 -0.04 -0.06 0.40 -0.12 -0.20 0.08 -0.04 -0.04 3 1 0.20 -0.02 -0.05 0.45 -0.11 -0.13 0.09 0.02 -0.01 4 6 0.04 0.01 -0.01 0.00 0.00 0.01 0.09 0.02 -0.03 5 1 -0.19 -0.01 0.04 0.17 0.08 -0.06 -0.44 -0.09 0.12 6 1 -0.11 -0.04 0.06 0.15 0.04 -0.08 -0.39 -0.13 0.19 7 6 -0.04 -0.09 0.05 -0.08 0.04 0.05 -0.02 0.04 0.00 8 1 0.37 0.23 0.02 0.41 -0.13 -0.16 0.04 -0.13 -0.07 9 1 -0.20 -0.11 -0.36 0.41 -0.03 -0.10 0.19 0.02 0.07 10 6 -0.02 0.06 -0.08 0.01 -0.01 -0.01 0.02 -0.04 0.03 11 1 -0.01 0.21 0.02 -0.01 -0.03 -0.01 0.00 -0.14 -0.04 12 6 0.01 0.06 0.08 -0.01 -0.03 -0.03 -0.02 -0.03 0.00 13 1 0.01 0.21 -0.02 -0.01 -0.11 0.02 0.01 -0.09 0.03 14 6 0.04 -0.09 -0.05 -0.03 0.01 0.03 0.08 0.06 -0.04 15 1 -0.36 0.22 -0.02 0.19 -0.04 -0.02 -0.38 -0.19 0.18 16 1 0.21 -0.11 0.35 0.06 0.04 -0.12 -0.46 -0.02 0.05 22 23 24 A A A Frequencies -- 1170.5831 1208.3058 1268.0276 Red. masses -- 1.4780 1.1968 1.1692 Frc consts -- 1.1932 1.0295 1.1076 IR Inten -- 0.0800 0.2398 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.13 0.46 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 3 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 6 1 0.12 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 7 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 8 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 9 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 10 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 11 1 0.01 0.00 0.00 0.21 0.62 0.16 0.26 0.56 0.22 12 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 13 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.27 0.56 -0.22 14 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 15 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.17 0.10 16 1 -0.02 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.6546 1370.7659 1393.0510 Red. masses -- 1.1968 1.2480 1.1026 Frc consts -- 1.2921 1.3816 1.2607 IR Inten -- 0.0221 0.4083 0.7268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 2 1 -0.09 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 3 1 0.07 0.38 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 4 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 5 1 0.07 -0.38 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 6 1 -0.08 -0.39 -0.16 -0.02 0.26 0.17 0.02 0.17 0.12 7 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 8 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 9 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 10 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 11 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 12 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 13 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.04 0.13 -0.03 14 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 0.11 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.02 -0.40 28 29 30 A A A Frequencies -- 1395.5851 1484.0358 1540.6030 Red. masses -- 1.1157 1.8387 3.7962 Frc consts -- 1.2803 2.3859 5.3086 IR Inten -- 0.2975 0.9734 3.6773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 2 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 3 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 4 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 5 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 6 1 0.03 0.36 0.27 -0.05 0.04 0.10 -0.09 0.11 0.33 7 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.03 0.01 8 1 -0.08 -0.17 -0.04 -0.02 -0.42 -0.07 0.19 -0.02 -0.08 9 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 10 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 11 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.05 12 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 13 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.05 14 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 15 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 0.19 0.03 -0.08 16 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 31 32 33 A A A Frequencies -- 1689.6906 1720.4063 3144.7667 Red. masses -- 6.6521 8.8670 1.0978 Frc consts -- 11.1898 15.4628 6.3965 IR Inten -- 3.8876 0.0628 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 2 1 -0.05 0.02 0.02 0.13 -0.03 0.14 0.24 0.26 0.34 3 1 -0.01 0.01 0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.37 4 6 -0.01 -0.01 0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 5 1 0.01 0.01 -0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 6 1 0.05 0.03 -0.02 0.13 0.03 0.14 -0.25 0.26 -0.35 7 6 0.19 0.19 0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 8 1 0.07 -0.21 0.09 -0.12 0.17 0.01 -0.05 0.06 -0.16 9 1 -0.04 0.16 -0.16 -0.08 -0.10 -0.03 0.01 0.08 -0.01 10 6 -0.23 -0.21 -0.22 0.13 0.43 0.12 0.00 0.00 0.00 11 1 0.05 0.36 -0.01 -0.07 0.00 0.01 0.05 -0.04 0.06 12 6 0.23 -0.20 0.22 0.14 -0.43 0.12 0.00 0.00 0.00 13 1 -0.05 0.36 0.01 -0.07 0.01 0.01 -0.05 -0.05 -0.07 14 6 -0.20 0.18 -0.20 -0.10 0.15 -0.12 0.00 -0.01 -0.01 15 1 -0.06 -0.21 -0.09 -0.12 -0.18 0.00 0.05 0.06 0.17 16 1 0.04 0.16 0.16 -0.08 0.10 -0.03 -0.01 0.09 0.01 34 35 36 A A A Frequencies -- 3149.1787 3150.6664 3174.3008 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3911 6.3836 6.5808 IR Inten -- 3.0222 0.7878 7.6278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 2 1 0.03 0.03 0.04 0.08 0.08 0.11 0.28 0.30 0.40 3 1 0.01 -0.02 0.03 0.02 -0.08 0.12 0.05 -0.22 0.33 4 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 -0.06 5 1 0.00 0.01 0.01 -0.02 -0.08 -0.13 0.05 0.21 0.32 6 1 0.02 -0.02 0.03 -0.09 0.09 -0.12 0.28 -0.30 0.40 7 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 8 1 -0.15 0.17 -0.51 0.14 -0.16 0.48 0.00 0.00 0.01 9 1 0.04 0.29 -0.02 -0.04 -0.29 0.02 -0.01 -0.05 0.01 10 6 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.00 0.00 0.00 11 1 0.13 -0.12 0.17 -0.19 0.17 -0.25 -0.04 0.04 -0.05 12 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 0.14 0.13 0.19 0.18 0.16 0.23 -0.03 -0.03 -0.04 14 6 0.01 0.04 0.05 0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.16 -0.19 -0.54 -0.13 -0.15 -0.43 0.00 0.00 0.02 16 1 0.04 -0.32 -0.02 0.04 -0.26 -0.02 -0.01 0.05 0.01 37 38 39 A A A Frequencies -- 3174.5814 3183.4471 3187.4050 Red. masses -- 1.0851 1.0859 1.0507 Frc consts -- 6.4429 6.4837 6.2895 IR Inten -- 12.3797 42.1483 18.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 2 1 -0.01 -0.01 -0.01 0.04 0.04 0.06 -0.19 -0.18 -0.28 3 1 0.00 0.02 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.48 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 5 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.29 0.50 6 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.20 0.18 -0.29 7 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 8 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.02 0.06 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 11 1 -0.33 0.28 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 12 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 13 1 0.33 0.29 0.43 0.35 0.31 0.45 0.04 0.04 0.05 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 15 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.07 16 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.08 -0.01 40 41 42 A A A Frequencies -- 3195.9431 3197.8201 3198.6654 Red. masses -- 1.0519 1.0548 1.0504 Frc consts -- 6.3305 6.3553 6.3317 IR Inten -- 2.9853 4.7524 39.5454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 2 1 0.14 0.14 0.21 0.01 0.01 0.02 0.19 0.19 0.29 3 1 -0.05 0.16 -0.28 0.00 0.00 0.00 -0.07 0.20 -0.36 4 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 5 1 0.05 0.15 0.27 -0.02 -0.06 -0.11 0.06 0.19 0.34 6 1 -0.13 0.13 -0.19 0.07 -0.07 0.10 -0.18 0.18 -0.27 7 6 0.01 0.03 0.02 -0.01 -0.04 -0.02 -0.01 -0.03 -0.01 8 1 -0.07 0.10 -0.25 0.08 -0.12 0.28 0.07 -0.10 0.24 9 1 -0.05 -0.45 0.06 0.06 0.58 -0.08 0.04 0.42 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.02 -0.02 0.02 -0.03 0.02 -0.02 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 15 1 0.08 0.11 0.27 0.09 0.13 0.30 -0.05 -0.07 -0.17 16 1 0.06 -0.50 -0.07 0.07 -0.62 -0.09 -0.03 0.28 0.04 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38004 467.72695 735.41254 X 0.99963 -0.00206 0.02694 Y 0.00206 1.00000 0.00016 Z -0.02694 -0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11778 Rotational constants (GHZ): 4.37640 3.85854 2.45405 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.7 (Joules/Mol) 88.86873 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.49 354.69 391.89 560.31 607.47 (Kelvin) 728.02 905.89 986.19 1049.64 1175.30 1260.71 1318.40 1328.38 1350.28 1416.30 1428.02 1505.69 1566.13 1583.31 1584.60 1684.21 1738.48 1824.41 1947.60 1972.22 2004.29 2007.93 2135.19 2216.58 2431.08 2475.28 4524.61 4530.96 4533.10 4567.11 4567.51 4580.26 4585.96 4598.24 4600.94 4602.16 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.993 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.769 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208073D-51 -51.681784 -119.001705 Total V=0 0.287983D+14 13.459367 30.991337 Vib (Bot) 0.528034D-64 -64.277338 -148.004041 Vib (Bot) 1 0.138060D+01 0.140069 0.322521 Vib (Bot) 2 0.792993D+00 -0.100731 -0.231941 Vib (Bot) 3 0.708679D+00 -0.149550 -0.344353 Vib (Bot) 4 0.461187D+00 -0.336123 -0.773953 Vib (Bot) 5 0.415176D+00 -0.381768 -0.879053 Vib (Bot) 6 0.323074D+00 -0.490698 -1.129875 Vib (V=0) 0.730823D+01 0.863812 1.989002 Vib (V=0) 1 0.196836D+01 0.294104 0.677198 Vib (V=0) 2 0.143746D+01 0.157597 0.362880 Vib (V=0) 3 0.136731D+01 0.135867 0.312845 Vib (V=0) 4 0.118022D+01 0.071961 0.165697 Vib (V=0) 5 0.114990D+01 0.060660 0.139676 Vib (V=0) 6 0.109530D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129757 11.811702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062747 -0.000044624 -0.000086647 2 1 0.000043163 -0.000001721 0.000022307 3 1 -0.000014368 0.000015211 0.000005159 4 6 0.000045070 0.000004709 0.000036719 5 1 -0.000011216 0.000008089 0.000043966 6 1 0.000005544 -0.000011419 0.000020287 7 6 -0.000035493 0.000058324 0.000057816 8 1 -0.000019279 0.000012114 -0.000018196 9 1 0.000003266 -0.000002118 0.000004563 10 6 0.000100760 0.000000681 -0.000003489 11 1 0.000006886 0.000002336 -0.000000627 12 6 -0.000103505 -0.000097875 -0.000007710 13 1 -0.000000594 0.000002000 0.000000736 14 6 0.000015076 0.000063943 -0.000076453 15 1 -0.000011583 -0.000008251 -0.000011310 16 1 0.000039019 -0.000001398 0.000012878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103505 RMS 0.000039267 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067989 RMS 0.000015193 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09611 0.00174 0.00632 0.00800 0.00842 Eigenvalues --- 0.01129 0.01320 0.01536 0.01703 0.01903 Eigenvalues --- 0.01976 0.02103 0.02346 0.02525 0.02583 Eigenvalues --- 0.03146 0.03393 0.03811 0.04604 0.05105 Eigenvalues --- 0.05282 0.06896 0.08048 0.08416 0.09227 Eigenvalues --- 0.09590 0.10654 0.11973 0.28364 0.29885 Eigenvalues --- 0.30430 0.31119 0.32901 0.34951 0.35346 Eigenvalues --- 0.35890 0.36156 0.36782 0.41352 0.56414 Eigenvalues --- 0.60779 0.72140 Eigenvectors required to have negative eigenvalues: R8 D36 D3 D1 R5 1 0.43108 0.23424 0.21566 -0.20454 0.20340 D35 R4 D5 D9 D38 1 -0.20153 0.19875 -0.19771 0.19139 0.17717 Angle between quadratic step and forces= 61.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046818 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07899 0.00001 0.00000 0.00012 0.00012 2.07911 R2 2.07794 0.00000 0.00000 0.00007 0.00007 2.07801 R3 2.61329 0.00001 0.00000 0.00003 0.00003 2.61333 R4 4.37414 0.00000 0.00000 0.00194 0.00194 4.37608 R5 5.22662 -0.00003 0.00000 -0.00142 -0.00142 5.22521 R6 2.07797 0.00003 0.00000 0.00004 0.00004 2.07801 R7 2.07919 0.00000 0.00000 -0.00008 -0.00008 2.07911 R8 4.00224 0.00002 0.00000 0.00259 0.00259 4.00483 R9 5.22434 0.00003 0.00000 0.00087 0.00087 5.22521 R10 4.37478 0.00002 0.00000 0.00130 0.00130 4.37608 R11 2.08012 0.00000 0.00000 0.00003 0.00003 2.08015 R12 2.07656 0.00000 0.00000 0.00004 0.00004 2.07659 R13 2.61138 -0.00007 0.00000 -0.00004 -0.00004 2.61134 R14 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R15 2.64090 -0.00005 0.00000 -0.00005 -0.00005 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R17 2.61134 0.00006 0.00000 0.00000 0.00000 2.61134 R18 2.08017 0.00000 0.00000 -0.00003 -0.00003 2.08015 R19 2.07665 0.00001 0.00000 -0.00006 -0.00006 2.07659 A1 2.01188 0.00002 0.00000 0.00011 0.00011 2.01199 A2 2.09457 -0.00003 0.00000 -0.00033 -0.00033 2.09424 A3 2.09486 0.00000 0.00000 -0.00031 -0.00031 2.09455 A4 1.38175 -0.00003 0.00000 -0.00090 -0.00090 1.38085 A5 1.32099 -0.00001 0.00000 -0.00002 -0.00002 1.32097 A6 2.09447 0.00000 0.00000 0.00008 0.00008 2.09455 A7 2.09413 0.00000 0.00000 0.00011 0.00011 2.09424 A8 1.91918 -0.00001 0.00000 -0.00034 -0.00034 1.91884 A9 2.01190 0.00001 0.00000 0.00010 0.00010 2.01199 A10 1.58610 0.00001 0.00000 -0.00032 -0.00032 1.58578 A11 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A12 1.32077 -0.00001 0.00000 0.00019 0.00019 1.32097 A13 1.38075 0.00000 0.00000 0.00010 0.00010 1.38085 A14 2.00269 0.00001 0.00000 -0.00004 -0.00004 2.00265 A15 2.11643 -0.00002 0.00000 -0.00028 -0.00028 2.11615 A16 2.09439 0.00001 0.00000 -0.00001 -0.00001 2.09438 A17 1.40275 0.00000 0.00000 -0.00109 -0.00109 1.40167 A18 1.05258 -0.00001 0.00000 0.00007 0.00007 1.05265 A19 1.74330 -0.00001 0.00000 -0.00059 -0.00059 1.74271 A20 1.76795 0.00002 0.00000 0.00039 0.00039 1.76834 A21 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A22 2.11500 0.00001 0.00000 0.00006 0.00006 2.11507 A23 2.06640 -0.00001 0.00000 -0.00006 -0.00006 2.06635 A24 1.76877 -0.00001 0.00000 -0.00042 -0.00042 1.76834 A25 1.74257 0.00000 0.00000 0.00014 0.00014 1.74271 A26 1.05228 0.00001 0.00000 0.00037 0.00037 1.05265 A27 2.06626 0.00000 0.00000 0.00009 0.00008 2.06635 A28 2.11519 -0.00001 0.00000 -0.00012 -0.00012 2.11507 A29 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A30 1.73430 -0.00002 0.00000 -0.00051 -0.00051 1.73379 A31 1.55158 0.00000 0.00000 -0.00051 -0.00051 1.55107 A32 1.77422 -0.00001 0.00000 -0.00030 -0.00029 1.77392 A33 2.11628 -0.00001 0.00000 -0.00013 -0.00013 2.11615 A34 2.09376 0.00002 0.00000 0.00062 0.00062 2.09438 A35 2.00264 -0.00001 0.00000 0.00001 0.00001 2.00265 A36 1.40110 0.00000 0.00000 0.00057 0.00057 1.40167 D1 1.98216 0.00001 0.00000 0.00092 0.00092 1.98308 D2 -1.58276 0.00000 0.00000 -0.00046 -0.00046 -1.58322 D3 -2.08131 -0.00002 0.00000 -0.00093 -0.00093 -2.08224 D4 1.48369 0.00001 0.00000 0.00046 0.00046 1.48415 D5 -2.69773 0.00000 0.00000 0.00094 0.00094 -2.69679 D6 -0.00169 0.00001 0.00000 0.00170 0.00170 0.00000 D7 1.78409 0.00000 0.00000 0.00153 0.00153 1.78562 D8 0.00040 -0.00001 0.00000 -0.00041 -0.00041 0.00000 D9 2.69644 0.00000 0.00000 0.00035 0.00035 2.69679 D10 -1.80096 -0.00001 0.00000 0.00019 0.00019 -1.80077 D11 -0.84837 0.00001 0.00000 -0.00006 -0.00006 -0.84843 D12 1.01267 -0.00001 0.00000 -0.00096 -0.00096 1.01172 D13 3.08258 0.00000 0.00000 -0.00067 -0.00067 3.08191 D14 -1.07465 -0.00001 0.00000 -0.00081 -0.00081 -1.07546 D15 -1.48471 0.00002 0.00000 0.00056 0.00056 -1.48415 D16 2.08240 0.00001 0.00000 -0.00017 -0.00017 2.08223 D17 0.50098 0.00001 0.00000 -0.00002 -0.00002 0.50096 D18 1.58341 -0.00001 0.00000 -0.00019 -0.00019 1.58322 D19 -1.98360 0.00000 0.00000 0.00053 0.00053 -1.98308 D20 -0.39443 0.00000 0.00000 0.00017 0.00017 -0.39426 D21 0.90516 0.00000 0.00000 -0.00041 -0.00041 0.90474 D22 -1.21573 0.00001 0.00000 -0.00015 -0.00015 -1.21588 D23 3.05938 0.00002 0.00000 -0.00003 -0.00002 3.05936 D24 -1.23328 0.00000 0.00000 -0.00028 -0.00028 -1.23356 D25 2.92901 0.00001 0.00000 -0.00001 -0.00001 2.92900 D26 0.92094 0.00002 0.00000 0.00011 0.00011 0.92105 D27 3.03789 -0.00001 0.00000 -0.00037 -0.00037 3.03753 D28 0.91700 0.00000 0.00000 -0.00010 -0.00010 0.91690 D29 -1.09107 0.00001 0.00000 0.00002 0.00002 -1.09105 D30 1.07605 -0.00001 0.00000 -0.00059 -0.00059 1.07546 D31 -3.08132 0.00000 0.00000 -0.00059 -0.00059 -3.08191 D32 -1.01108 0.00000 0.00000 -0.00064 -0.00064 -1.01172 D33 0.84827 0.00000 0.00000 0.00016 0.00016 0.84843 D34 -1.39304 0.00002 0.00000 0.00009 0.00009 -1.39295 D35 2.14123 0.00003 0.00000 0.00097 0.00097 2.14219 D36 -2.09276 -0.00002 0.00000 -0.00116 -0.00116 -2.09392 D37 2.71695 0.00000 0.00000 -0.00044 -0.00044 2.71651 D38 -0.60356 -0.00001 0.00000 -0.00063 -0.00063 -0.60419 D39 1.46175 -0.00001 0.00000 -0.00022 -0.00022 1.46152 D40 -0.01172 0.00001 0.00000 0.00049 0.00049 -0.01123 D41 2.95095 0.00001 0.00000 0.00030 0.00030 2.95125 D42 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D43 -1.88295 0.00001 0.00000 0.00063 0.00063 -1.88232 D44 1.08158 0.00001 0.00000 0.00077 0.00077 1.08235 D45 -1.08261 0.00001 0.00000 0.00026 0.00026 -1.08234 D46 -2.96500 0.00001 0.00000 0.00033 0.00033 -2.96467 D47 -0.00047 0.00001 0.00000 0.00047 0.00047 0.00000 D48 1.88224 0.00000 0.00000 0.00008 0.00008 1.88232 D49 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D50 2.96438 0.00001 0.00000 0.00028 0.00028 2.96467 D51 0.44677 0.00000 0.00000 -0.00012 -0.00012 0.44665 D52 2.09499 -0.00001 0.00000 -0.00107 -0.00107 2.09392 D53 -1.46186 0.00001 0.00000 0.00034 0.00034 -1.46152 D54 -1.04320 0.00000 0.00000 0.00012 0.00012 -1.04308 D55 0.60502 -0.00001 0.00000 -0.00083 -0.00083 0.60419 D56 -2.95184 0.00001 0.00000 0.00058 0.00058 -2.95125 D57 1.91914 0.00001 0.00000 0.00026 0.00026 1.91940 D58 -2.71582 0.00000 0.00000 -0.00069 -0.00069 -2.71651 D59 0.01051 0.00001 0.00000 0.00072 0.00072 0.01123 D60 -0.39278 0.00000 0.00000 0.00021 0.00021 -0.39256 D61 -2.14332 0.00002 0.00000 0.00113 0.00113 -2.14219 D62 1.39331 0.00000 0.00000 -0.00035 -0.00035 1.39296 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-2.570269D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(2,8) 2.3147 -DE/DX = 0.0 ! ! R5 R(3,10) 2.7658 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,6) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,14) 2.1179 -DE/DX = 0.0 ! ! R9 R(5,12) 2.7646 -DE/DX = 0.0 ! ! R10 R(6,15) 2.315 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3819 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3975 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3819 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2725 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0101 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0268 -DE/DX = 0.0 ! ! A4 A(1,2,8) 79.1683 -DE/DX = 0.0 ! ! A5 A(1,3,10) 75.687 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.0045 -DE/DX = 0.0 ! ! A7 A(1,4,6) 119.9846 -DE/DX = 0.0 ! ! A8 A(1,4,14) 109.9609 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.2732 -DE/DX = 0.0 ! ! A10 A(5,4,14) 90.8768 -DE/DX = 0.0 ! ! A11 A(6,4,14) 90.176 -DE/DX = 0.0 ! ! A12 A(4,5,12) 75.6748 -DE/DX = 0.0 ! ! A13 A(4,6,15) 79.1109 -DE/DX = 0.0 ! ! A14 A(8,7,9) 114.7455 -DE/DX = 0.0 ! ! A15 A(8,7,10) 121.2624 -DE/DX = 0.0 ! ! A16 A(9,7,10) 119.9995 -DE/DX = 0.0 ! ! A17 A(2,8,7) 80.3718 -DE/DX = 0.0 ! ! A18 A(3,10,7) 60.3084 -DE/DX = 0.0 ! ! A19 A(3,10,11) 99.8839 -DE/DX = 0.0 ! ! A20 A(3,10,12) 101.2962 -DE/DX = 0.0 ! ! A21 A(7,10,11) 119.647 -DE/DX = 0.0 ! ! A22 A(7,10,12) 121.1808 -DE/DX = 0.0 ! ! A23 A(11,10,12) 118.3962 -DE/DX = 0.0 ! ! A24 A(5,12,10) 101.343 -DE/DX = 0.0 ! ! A25 A(5,12,13) 99.8419 -DE/DX = 0.0 ! ! A26 A(5,12,14) 60.2909 -DE/DX = 0.0 ! ! A27 A(10,12,13) 118.3881 -DE/DX = 0.0 ! ! A28 A(10,12,14) 121.1914 -DE/DX = 0.0 ! ! A29 A(13,12,14) 119.6418 -DE/DX = 0.0 ! ! A30 A(4,14,12) 99.3683 -DE/DX = 0.0 ! ! A31 A(4,14,15) 88.8989 -DE/DX = 0.0 ! ! A32 A(4,14,16) 101.6551 -DE/DX = 0.0 ! ! A33 A(12,14,15) 121.2537 -DE/DX = 0.0 ! ! A34 A(12,14,16) 119.9634 -DE/DX = 0.0 ! ! A35 A(15,14,16) 114.7429 -DE/DX = 0.0 ! ! A36 A(6,15,14) 80.2773 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 113.5695 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -90.6856 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) -119.2501 -DE/DX = 0.0 ! ! D4 D(4,1,3,10) 85.0093 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -154.5686 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -0.097 -DE/DX = 0.0 ! ! D7 D(2,1,4,14) 102.2208 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 0.0231 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 154.4947 -DE/DX = 0.0 ! ! D10 D(3,1,4,14) -103.1874 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -48.6078 -DE/DX = 0.0 ! ! D12 D(1,3,10,7) 58.022 -DE/DX = 0.0 ! ! D13 D(1,3,10,11) 176.619 -DE/DX = 0.0 ! ! D14 D(1,3,10,12) -61.5731 -DE/DX = 0.0 ! ! D15 D(1,4,5,12) -85.0676 -DE/DX = 0.0 ! ! D16 D(6,4,5,12) 119.3127 -DE/DX = 0.0 ! ! D17 D(14,4,5,12) 28.704 -DE/DX = 0.0 ! ! D18 D(1,4,6,15) 90.7228 -DE/DX = 0.0 ! ! D19 D(5,4,6,15) -113.6522 -DE/DX = 0.0 ! ! D20 D(14,4,6,15) -22.5995 -DE/DX = 0.0 ! ! D21 D(1,4,14,12) 51.8618 -DE/DX = 0.0 ! ! D22 D(1,4,14,15) -69.6563 -DE/DX = 0.0 ! ! D23 D(1,4,14,16) 175.2896 -DE/DX = 0.0 ! ! D24 D(5,4,14,12) -70.662 -DE/DX = 0.0 ! ! D25 D(5,4,14,15) 167.8198 -DE/DX = 0.0 ! ! D26 D(5,4,14,16) 52.7658 -DE/DX = 0.0 ! ! D27 D(6,4,14,12) 174.0585 -DE/DX = 0.0 ! ! D28 D(6,4,14,15) 52.5403 -DE/DX = 0.0 ! ! D29 D(6,4,14,16) -62.5137 -DE/DX = 0.0 ! ! D30 D(4,5,12,10) 61.6531 -DE/DX = 0.0 ! ! D31 D(4,5,12,13) -176.5468 -DE/DX = 0.0 ! ! D32 D(4,5,12,14) -57.9305 -DE/DX = 0.0 ! ! D33 D(4,6,15,14) 48.6022 -DE/DX = 0.0 ! ! D34 D(9,7,8,2) -79.8154 -DE/DX = 0.0 ! ! D35 D(10,7,8,2) 122.6832 -DE/DX = 0.0 ! ! D36 D(8,7,10,3) -119.9066 -DE/DX = 0.0 ! ! D37 D(8,7,10,11) 155.67 -DE/DX = 0.0 ! ! D38 D(8,7,10,12) -34.5814 -DE/DX = 0.0 ! ! D39 D(9,7,10,3) 83.7519 -DE/DX = 0.0 ! ! D40 D(9,7,10,11) -0.6715 -DE/DX = 0.0 ! ! D41 D(9,7,10,12) 169.0771 -DE/DX = 0.0 ! ! D42 D(3,10,12,5) -0.0323 -DE/DX = 0.0 ! ! D43 D(3,10,12,13) -107.8853 -DE/DX = 0.0 ! ! D44 D(3,10,12,14) 61.9698 -DE/DX = 0.0 ! ! D45 D(7,10,12,5) -62.0288 -DE/DX = 0.0 ! ! D46 D(7,10,12,13) -169.8818 -DE/DX = 0.0 ! ! D47 D(7,10,12,14) -0.0267 -DE/DX = 0.0 ! ! D48 D(11,10,12,5) 107.8446 -DE/DX = 0.0 ! ! D49 D(11,10,12,13) -0.0084 -DE/DX = 0.0 ! ! D50 D(11,10,12,14) 169.8466 -DE/DX = 0.0 ! ! D51 D(5,12,14,4) 25.5982 -DE/DX = 0.0 ! ! D52 D(5,12,14,15) 120.0341 -DE/DX = 0.0 ! ! D53 D(5,12,14,16) -83.7587 -DE/DX = 0.0 ! ! D54 D(10,12,14,4) -59.771 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) 34.665 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) -169.1278 -DE/DX = 0.0 ! ! D57 D(13,12,14,4) 109.9589 -DE/DX = 0.0 ! ! D58 D(13,12,14,15) -155.6051 -DE/DX = 0.0 ! ! D59 D(13,12,14,16) 0.6021 -DE/DX = 0.0 ! ! D60 D(4,14,15,6) -22.5044 -DE/DX = 0.0 ! ! D61 D(12,14,15,6) -122.8033 -DE/DX = 0.0 ! ! D62 D(16,14,15,6) 79.8305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RAM1|ZDO|C6H10|AM5713|02-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ethe ne_Butadiene_TS_Guess_2_Berny(AM1)||0,1|C,-1.6715032403,-0.9584927671, 0.600023092|H,-0.8636325091,-1.6775972833,0.3985885972|H,-2.5383812134 ,-1.3655330595,1.1403568641|C,-1.3944872263,0.3952183695,0.6559559869| H,-2.0409525629,1.0650628435,1.241229835|H,-0.3656391544,0.7528299142, 0.5005375747|C,-2.5678657004,-1.4364752212,-1.2611159534|H,-1.60201095 81,-1.2394961184,-1.7509876483|H,-2.8064611467,-2.5005627644,-1.125848 8029|C,-3.5810928028,-0.4968472382,-1.2695906044|H,-4.6271434218,-0.82 22012057,-1.1513342781|C,-3.2999795371,0.8708973273,-1.2123725308|H,-4 .1353391119,1.5711143902,-1.0513440282|C,-1.9990455603,1.3319241459,-1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 13:29:54 2016.